<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280282</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.9506"
                        y3="2.14447"
                        z3="-0.83446"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.54311"
                        y3="-2.20111"
                        z3="-0.19076"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.36721"
                        y3="-0.74658"
                        z3="-0.17854"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.55749"
                        y3="1.51433"
                        z3="0.38902"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.56514"
                        y3="0.40359"
                        z3="0.75767"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.14348"
                        y3="0.98428"
                        z3="0.25827"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.03424"
                        y3="-1.39544"
                        z3="0.0458"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0803"
                        y3="-0.38657"
                        z3="0.0884"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.41331"
                        y3="-0.83392"
                        z3="-0.03903"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.93688"
                        y3="1.8784"
                        z3="0.28531"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.46121"
                        y3="-1.74993"
                        z3="-0.02216"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.51105"
                        y3="0.0462"
                        z3="-0.00814"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.24519"
                        y3="1.41425"
                        z3="0.15398"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.91001"
                        y3="-0.45553"
                        z3="-0.14726"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.6144"
                        y3="2.35525"
                        z3="1.12026"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.46027"
                        y3="0.13441"
                        z3="1.82865"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.59551"
                        y3="0.79982"
                        z3="0.61691"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.86139"
                        y3="-2.09526"
                        z3="-0.80955"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.99137"
                        y3="-2.01726"
                        z3="0.97043"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.74785"
                        y3="2.94607"
                        z3="0.39494"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.42209"
                        y3="-1.27183"
                        z3="-0.27436"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.54688"
                        y3="-2.19408"
                        z3="0.9803"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.30815"
                        y3="-2.56353"
                        z3="-0.75026"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.07222"
                        y3="2.12301"
                        z3="0.1752"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.01658"
                        y3="1.46628"
                        z3="-1.55119"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.07105"
                        y3="-0.94207"
                        z3="-1.1200"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.64776"
                        y3="0.35775"
                        z3="-0.08308"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.16689"
                        y3="-1.16986"
                        z3="0.64772"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.48437"
                        y3="-2.46835"
                        z3="-0.32057"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <formula concise="C11H15NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.12319999999994</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/C11H15NO2/c1-7-3-4-8-9(11(7)14)5-12(2)6-10(8)13/h3-4,10,13-14H,5-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,10,7,5,12,6,8,4,9,3,1,2/CRV:3.3,4.3,7.3,8.3,9.3,11.3/rA:29OONCCC3CC3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s3;s6s7;s2s8;s6;s3;s9;s10s12;s12;s4;s5;s5;s7;s7;s10;s11;s11;s11;s13;s1;s14;s14;s14;s2;/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-1206.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=000280282.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000280282</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 11 12 12 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">4 25 9 29 5 7 11 5 6 15 16 17 8 10 8 18 19 9 12 13 20 21 22 23 13 14 24 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4313 0.9889 1.3817 0.987 1.4962 1.4994 1.4926 1.5443 1.5157 1.1158 1.1093 1.1129 1.3993 1.4026 1.5039 1.1186 1.1151 1.4118 1.4073 1.3944 1.0898 1.1025 1.0998 1.1025 1.403 1.4927 1.0894 1.0995 1.0999 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">4 9 5 5 7 1 1 1 5 5 6 3 3 3 4 4 16 4 4 8 3 3 3 8 8 18 6 6 7 2 2 8 6 6 13 3 3 3 21 21 22 9 9 13 10 10 12 12 12 12 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">25 29 7 11 11 5 6 15 6 15 15 4 16 17 16 17 17 8 10 10 8 18 19 18 19 19 7 9 9 8 12 12 13 20 20 21 22 23 22 23 23 13 14 14 12 24 24 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">109.6289 111.8353 110.8948 110.7456 110.1828 109.9687 109.6605 102.3796 112.1952 110.6289 111.5705 108.4943 113.8963 108.4838 110.0798 108.5323 107.2209 120.148 119.6014 120.2414 111.8868 107.0797 113.5505 109.0765 108.79 106.2145 122.8255 118.1872 118.986 114.3395 123.2262 122.434 120.576 119.5281 119.8894 108.864 115.091 108.9719 108.4068 106.8543 108.3458 117.6791 121.2506 121.07 120.8793 119.597 119.5236 111.6209 112.0028 111.7182 106.2947 108.545 106.3533</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">25 25 25 29 29 7 7 7 11 11 11 5 5 5 11 11 11 5 5 5 7 7 7 1 1 1 6 6 6 15 15 15 1 1 5 5 15 15 4 4 10 10 4 4 8 8 3 3 18 18 19 19 6 6 7 7 2 2 8 8 6 6 20 20 9 9 14 14 9 9 9 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">4 4 4 9 9 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">5 6 15 8 12 4 16 17 4 16 17 8 18 19 8 18 19 21 22 23 21 22 23 3 16 17 3 16 17 3 16 17 8 10 8 10 8 10 7 9 7 9 13 20 13 20 6 9 6 9 6 9 2 12 2 12 13 14 13 14 12 24 12 24 10 24 10 24 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-57.2827 66.54 -174.8974 177.2087 -3.0052 66.9965 -55.971 -175.281 -170.3531 66.6793 -52.6307 -49.0364 -168.502 74.5887 -172.0125 68.5219 -48.3873 61.6625 -60.2376 177.8593 -175.2742 62.8257 -59.0773 72.4725 -162.2837 -45.219 -49.8619 75.3819 -167.5534 -175.1621 -49.9183 67.1464 -104.3978 74.5 18.1115 -162.9907 142.8936 -38.2086 -0.8868 179.5322 -179.7775 0.6415 -179.3868 -0.3159 -0.4901 178.5809 15.8747 -164.5475 134.1582 -46.264 -110.3899 69.1879 179.4422 -0.3458 -0.1553 -179.9433 -179.8807 0.3146 -0.1116 -179.9163 0.0149 179.8764 -179.0526 0.8089 0.279 -179.5827 -179.916 0.2224 62.0039 -178.939 -59.7407 -117.7941 1.2629 120.4613</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">167</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 6555 NPrTT= 33235 LenC2= 6164 LenP2D= 21039.</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= 170 RedAO= T EigKep= 3.92D-04 NBF= 170</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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 167</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="81">0.00237 0.00456 0.00729 0.00853 0.01225 0.01286 0.01319 0.01538 0.01612 0.01835 0.01931 0.01968 0.01999 0.02091 0.02097 0.02119 0.03471 0.04766 0.05079 0.05596 0.06610 0.06719 0.06879 0.07007 0.07291 0.07333 0.07647 0.08238 0.08776 0.09816 0.10541 0.14052 0.15122 0.15643 0.15984 0.16000 0.16000 0.16000 0.16006 0.16014 0.16098 0.16619 0.16812 0.18011 0.19349 0.22547 0.23993 0.24491 0.24738 0.25019 0.25886 0.27335 0.29830 0.30145 0.30897 0.31757 0.32047 0.32050 0.32319 0.32524 0.32710 0.32943 0.33381 0.33413 0.33581 0.33697 0.33754 0.33774 0.34171 0.34849 0.35013 0.38593 0.40670 0.41467 0.44364 0.45460 0.45982 0.47316 0.48317 0.49367 0.50369</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.10955656D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00175484 0.00000242 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000133 0.00000066 0.00000066</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="157">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="157">2.79723 1.88898 2.67307 1.86888 2.80646 2.80063 2.78596 2.91032 2.88060 2.08507 2.11292 2.08608 2.67888 2.67386 2.87131 2.08927 2.12012 2.67498 2.68332 2.66318 2.07020 2.08626 2.11284 2.08826 2.67675 2.87024 2.07182 2.09675 2.08315 2.09607 1.81409 1.93195 1.94062 1.99168 1.95892 1.89095 1.94130 1.82374 1.92773 1.94486 1.93267 1.85842 1.96607 1.89659 1.94098 1.90499 1.89558 2.08471 2.10744 2.09092 1.95553 1.90573 1.94145 1.91253 1.89674 1.84872 2.12646 2.07221 2.08446 2.02180 2.12486 2.13652 2.10180 2.08171 2.09961 1.91406 1.97517 1.91344 1.88887 1.88732 1.88276 2.05055 2.10642 2.12622 2.11436 2.09396 2.07487 1.96061 1.92864 1.96055 1.86236 1.88156 1.86481 -0.82235 1.29962 -2.89759 3.10075 -0.04269 1.24239 -0.88964 -2.99088 -2.80350 1.34766 -0.75359 -0.82880 -2.95085 1.29821 -3.08360 1.07753 -0.95659 0.98321 -1.12767 3.05288 -3.07204 1.10026 -1.00237 1.13477 -3.00060 -0.90956 -0.99553 1.15228 -3.03987 3.13174 -1.00362 1.08741 -1.67936 1.44577 0.42103 -2.73702 2.58398 -0.57407 -0.02438 3.12774 3.13352 0.00246 -3.12354 0.00524 0.00153 3.13031 0.21208 -2.94011 2.33022 -0.82197 -1.94032 1.19067 3.13508 -0.00465 0.00376 -3.13598 -3.13691 0.00371 0.00271 -3.13986 -0.00354 -3.14146 -3.13219 0.01307 0.00143 3.13939 -3.13918 -0.00121 1.06380 3.14143 -1.06107 -2.07881 -0.00118 2.07951</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="157">-0.00014 -0.00003 -0.00004 -0.00001 -0.00004 0.00005 0.00008 -0.00001 0.00007 0.00000 0.00004 -0.00002 -0.00003 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00006 0.00001 0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00006 0.00001 0.00002 0.00001 0.00003 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="157">-0.00030 0.00003 -0.00026 -0.00002 0.00002 0.00020 0.00014 0.00003 0.00004 0.00003 -0.00006 0.00004 -0.00003 0.00000 -0.00014 0.00004 -0.00012 0.00016 0.00000 0.00003 0.00001 0.00002 -0.00009 0.00001 0.00002 -0.00003 0.00001 0.00003 0.00002 0.00003 0.00049 0.00027 0.00013 -0.00037 -0.00037 0.00011 0.00014 0.00036 -0.00014 -0.00035 -0.00009 -0.00009 0.00020 -0.00027 0.00011 -0.00011 0.00014 -0.00012 0.00010 0.00002 0.00006 -0.00036 0.00017 0.00008 0.00005 0.00000 0.00015 0.00003 -0.00019 0.00008 0.00001 -0.00009 -0.00002 0.00007 -0.00005 -0.00004 -0.00013 -0.00007 0.00018 -0.00009 0.00016 0.00004 -0.00009 0.00004 0.00002 -0.00004 0.00002 0.00006 0.00005 0.00006 -0.00007 -0.00006 -0.00006 0.00039 0.00038 0.00056 0.00020 0.00009 -0.00017 -0.00037 -0.00048 -0.00087 -0.00108 -0.00119 0.00081 0.00091 0.00104 0.00151 0.00162 0.00174 0.00066 0.00055 0.00049 0.00020 0.00009 0.00002 -0.00044 -0.00019 -0.00001 -0.00060 -0.00034 -0.00017 -0.00014 0.00011 0.00029 0.00054 0.00067 0.00068 0.00081 0.00008 0.00020 -0.00002 0.00008 -0.00015 -0.00005 -0.00006 0.00003 0.00007 0.00016 -0.00075 -0.00084 -0.00111 -0.00121 -0.00104 -0.00114 -0.00011 0.00000 -0.00002 0.00009 0.00014 0.00014 0.00002 0.00002 -0.00004 0.00000 -0.00013 -0.00009 0.00000 -0.00004 0.00000 -0.00004 -0.00020 -0.00022 -0.00022 -0.00020 -0.00022 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="157">-0.00038 -0.00006 -0.00001 0.00000 0.00001 0.00020 0.00026 0.00005 0.00018 0.00000 0.00008 -0.00008 -0.00003 0.00001 0.00020 -0.00008 0.00006 -0.00006 0.00013 0.00001 0.00002 -0.00004 0.00013 -0.00004 -0.00004 0.00017 0.00002 0.00003 0.00000 0.00004 -0.00040 -0.00022 -0.00008 0.00002 0.00003 0.00001 0.00020 0.00035 -0.00049 0.00020 -0.00021 -0.00020 -0.00010 0.00016 -0.00004 0.00000 0.00018 -0.00010 0.00006 0.00004 0.00015 0.00020 -0.00049 0.00008 -0.00004 0.00010 0.00008 0.00002 -0.00009 0.00000 0.00007 -0.00007 -0.00001 -0.00007 0.00007 0.00015 -0.00019 -0.00002 0.00001 0.00015 -0.00009 0.00006 -0.00003 -0.00002 -0.00004 0.00010 -0.00006 -0.00004 -0.00007 0.00001 0.00008 -0.00001 0.00005 0.00076 0.00028 0.00034 0.00055 0.00096 0.00039 0.00064 0.00037 0.00038 0.00063 0.00035 0.00141 0.00107 0.00111 0.00143 0.00109 0.00113 0.00080 0.00081 0.00106 0.00073 0.00074 0.00099 -0.00157 -0.00185 -0.00165 -0.00151 -0.00179 -0.00159 -0.00103 -0.00131 -0.00111 0.00101 0.00099 0.00082 0.00080 0.00058 0.00056 0.00090 0.00050 0.00092 0.00052 -0.00037 -0.00038 -0.00039 -0.00041 -0.00201 -0.00161 -0.00160 -0.00120 -0.00147 -0.00106 0.00007 -0.00034 -0.00032 -0.00073 -0.00041 -0.00028 0.00003 0.00016 0.00007 -0.00013 0.00009 -0.00011 0.00011 0.00031 -0.00002 0.00017 -0.00082 -0.00080 -0.00078 -0.00069 -0.00067 -0.00064</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="157">-0.00068 -0.00003 -0.00027 -0.00002 0.00003 0.00039 0.00040 0.00009 0.00022 0.00003 0.00001 -0.00004 -0.00006 0.00001 0.00007 -0.00004 -0.00006 0.00010 0.00013 0.00004 0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00013 0.00003 0.00006 0.00002 0.00008 0.00009 0.00005 0.00005 -0.00035 -0.00034 0.00012 0.00033 0.00071 -0.00063 -0.00015 -0.00030 -0.00029 0.00010 -0.00012 0.00007 -0.00011 0.00032 -0.00021 0.00016 0.00006 0.00021 -0.00016 -0.00031 0.00016 0.00001 0.00010 0.00023 0.00005 -0.00028 0.00008 0.00008 -0.00015 -0.00003 0.00001 0.00003 0.00011 -0.00032 -0.00009 0.00018 0.00006 0.00007 0.00010 -0.00012 0.00002 -0.00002 0.00006 -0.00004 0.00001 -0.00002 0.00007 0.00001 -0.00007 -0.00001 0.00115 0.00066 0.00090 0.00075 0.00105 0.00023 0.00027 -0.00011 -0.00049 -0.00045 -0.00083 0.00222 0.00199 0.00215 0.00293 0.00270 0.00286 0.00146 0.00136 0.00155 0.00093 0.00083 0.00102 -0.00201 -0.00204 -0.00166 -0.00211 -0.00213 -0.00176 -0.00117 -0.00120 -0.00082 0.00155 0.00166 0.00150 0.00161 0.00066 0.00076 0.00088 0.00057 0.00077 0.00047 -0.00042 -0.00035 -0.00032 -0.00025 -0.00276 -0.00245 -0.00271 -0.00241 -0.00251 -0.00220 -0.00004 -0.00034 -0.00034 -0.00064 -0.00027 -0.00013 0.00005 0.00018 0.00003 -0.00013 -0.00004 -0.00020 0.00011 0.00026 -0.00002 0.00013 -0.00103 -0.00102 -0.00100 -0.00089 -0.00089 -0.00086</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="157">2.79655 1.88895 2.67279 1.86886 2.80649 2.80102 2.78636 2.91041 2.88082 2.08510 2.11293 2.08604 2.67882 2.67387 2.87137 2.08924 2.12005 2.67508 2.68345 2.66323 2.07022 2.08624 2.11289 2.08823 2.67673 2.87037 2.07185 2.09682 2.08317 2.09615 1.81418 1.93200 1.94067 1.99133 1.95858 1.89106 1.94163 1.82445 1.92710 1.94471 1.93237 1.85813 1.96616 1.89647 1.94105 1.90489 1.89590 2.08450 2.10760 2.09097 1.95574 1.90557 1.94113 1.91269 1.89674 1.84882 2.12669 2.07226 2.08419 2.02188 2.12494 2.13637 2.10177 2.08171 2.09963 1.91417 1.97485 1.91335 1.88905 1.88738 1.88283 2.05065 2.10630 2.12624 2.11433 2.09402 2.07483 1.96062 1.92862 1.96062 1.86237 1.88149 1.86480 -0.82120 1.30028 -2.89669 3.10150 -0.04165 1.24262 -0.88936 -2.99099 -2.80399 1.34721 -0.75442 -0.82658 -2.94886 1.30036 -3.08067 1.08023 -0.95373 0.98467 -1.12631 3.05443 -3.07111 1.10110 -1.00135 1.13276 -3.00263 -0.91123 -0.99764 1.15015 -3.04163 3.13057 -1.00482 1.08659 -1.67780 1.44743 0.42253 -2.73542 2.58464 -0.57331 -0.02350 3.12832 3.13429 0.00293 -3.12397 0.00489 0.00121 3.13006 0.20932 -2.94257 2.32751 -0.82438 -1.94283 1.18847 3.13504 -0.00499 0.00341 -3.13662 -3.13718 0.00357 0.00276 -3.13967 -0.00351 -3.14159 -3.13223 0.01287 0.00153 3.13966 -3.13921 -0.00108 1.06277 3.14040 -1.06207 -2.07970 -0.00207 2.07865</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000136 0.000022 0.009337 0.001755</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">-5.298041e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 11 12 12 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">4 25 9 29 5 7 11 5 6 15 16 17 8 10 8 18 19 9 12 13 20 21 22 23 13 14 24 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4802 0.9996 1.4145 0.989 1.4851 1.482 1.4743 1.5401 1.5244 1.1034 1.1181 1.1039 1.4176 1.4149 1.5194 1.1056 1.1219 1.4155 1.42 1.4093 1.0955 1.104 1.1181 1.1051 1.4165 1.5189 1.0964 1.1096 1.1024 1.1092</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">4 9 5 5 7 1 1 1 5 5 6 3 3 3 4 4 16 4 4 8 3 3 3 8 8 18 6 6 7 2 2 8 6 6 13 3 3 3 21 21 22 9 9 13 10 10 12 12 12 12 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">25 29 7 11 11 5 6 15 6 15 15 4 16 17 16 17 17 8 10 10 8 18 19 18 19 19 7 9 9 8 12 12 13 20 20 21 22 23 22 23 23 13 14 14 12 24 24 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">103.9395 110.6925 111.1891 114.1148 112.2381 108.3433 111.2284 104.4928 110.4507 111.4323 110.7339 106.4794 112.6473 108.6668 111.21 109.1482 108.6087 119.4452 120.7473 119.8008 112.0438 109.1903 111.2367 109.58 108.675 105.924 121.8371 118.7292 119.431 115.8408 121.7456 122.4135 120.4242 119.2731 120.2986 109.6675 113.1692 109.6319 108.2242 108.1352 107.8743 117.488 120.6888 121.8232 121.1437 119.9749 118.8811 112.3346 110.5029 112.3315 106.7055 107.8054 106.8458</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">25 25 25 29 29 7 7 7 11 11 11 5 5 5 11 11 11 5 5 5 7 7 7 1 1 1 6 6 6 15 15 15 1 1 5 5 15 15 4 4 10 10 4 4 8 8 3 3 18 18 19 19 6 6 7 7 2 2 8 8 6 6 20 20 9 9 14 14 9 9 9 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">4 4 4 9 9 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">5 6 15 8 12 4 16 17 4 16 17 8 18 19 8 18 19 21 22 23 21 22 23 3 16 17 3 16 17 3 16 17 8 10 8 10 8 10 7 9 7 9 13 20 13 20 6 9 6 9 6 9 2 12 2 12 13 14 13 14 12 24 12 24 10 24 10 24 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-47.1174 74.4629 -166.0196 177.6598 -2.4461 71.184 -50.9724 -171.3647 -160.6286 77.215 -43.1773 -47.4868 -169.0714 74.382 -176.6775 61.7379 -54.8087 56.3338 -64.6106 174.9172 -176.0151 63.0405 -57.4317 65.0175 -171.9216 -52.1142 -57.0398 66.0211 -174.1716 179.4357 -57.5034 62.3039 -96.2201 82.8367 24.1234 -156.8198 148.0512 -32.892 -1.3968 179.2065 179.5373 0.1407 -178.9658 0.3002 0.0876 179.3537 12.1513 -168.4561 133.5119 -47.0956 -111.1723 68.2202 179.6266 -0.2667 0.2152 -179.6781 -179.7318 0.2124 0.1553 -179.9005 -0.2026 -179.9926 -179.4611 0.749 0.0818 179.874 -179.8618 -0.0696 60.9511 179.9905 -60.7946 -119.1072 -0.0678</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.950596"
                                 y3="2.144471"
                                 z3="-0.834464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.543114"
                                 y3="-2.20111"
                                 z3="-0.19076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.367209"
                                 y3="-0.746582"
                                 z3="-0.178542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.557491"
                                 y3="1.514329"
                                 z3="0.389017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.565139"
                                 y3="0.403591"
                                 z3="0.757674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.143482"
                                 y3="0.984278"
                                 z3="0.258269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.03424"
                                 y3="-1.395435"
                                 z3="0.045796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.080301"
                                 y3="-0.386566"
                                 z3="0.088398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.41331"
                                 y3="-0.833915"
                                 z3="-0.039033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.93688"
                                 y3="1.878399"
                                 z3="0.285314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.46121"
                                 y3="-1.749925"
                                 z3="-0.022155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.511046"
                                 y3="0.046198"
                                 z3="-0.008135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.245194"
                                 y3="1.414249"
                                 z3="0.153978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.910012"
                                 y3="-0.455525"
                                 z3="-0.147258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.6144"
                                 y3="2.355247"
                                 z3="1.120256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.460269"
                                 y3="0.134405"
                                 z3="1.82865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.595506"
                                 y3="0.799815"
                                 z3="0.61691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.861394"
                                 y3="-2.095258"
                                 z3="-0.80955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.991374"
                                 y3="-2.017263"
                                 z3="0.970427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.747845"
                                 y3="2.946074"
                                 z3="0.394936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.422087"
                                 y3="-1.271829"
                                 z3="-0.274361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.546876"
                                 y3="-2.19408"
                                 z3="0.980301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.30815"
                                 y3="-2.563526"
                                 z3="-0.750262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.07222"
                                 y3="2.123009"
                                 z3="0.175201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.016575"
                                 y3="1.466282"
                                 z3="-1.551186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.071053"
                                 y3="-0.942067"
                                 z3="-1.119999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.647763"
                                 y3="0.357746"
                                 z3="-0.083076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.16689"
                                 y3="-1.169861"
                                 z3="0.647718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.484371"
                                 y3="-2.46835"
                                 z3="-0.320567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">178.12319999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO2/c1-7-3-4-8-9(11(7)14)5-12(2)6-10(8)13/h3-4,10,13-14H,5-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,10,7,5,12,6,8,4,9,3,1,2/CRV:3.3,4.3,7.3,8.3,9.3,11.3/rA:29OONCCC3CC3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s3;s6s7;s2s8;s6;s3;s9;s10s12;s12;s4;s5;s5;s7;s7;s10;s11;s11;s11;s13;s1;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1852149 0.5185188 0.3800445</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="170">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="170">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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="170">1.13230 0.85950 0.94330 0.89667 1.32398 1.15122 0.98500 0.52316 0.39319 0.21532 1.13225 0.85949 0.94456 0.89137 1.11030 1.05993 1.30460 0.31248 0.29263 0.52054 1.15951 0.83078 0.83792 0.76998 0.88912 0.92718 1.15831 0.06808 0.11785 0.35898 1.17439 0.81394 0.73744 0.63473 0.88212 0.90320 0.78267 0.06544 0.19354 0.07493 1.17434 0.81414 0.73022 0.65205 0.92074 0.83328 0.87614 0.18630 0.06899 0.20367 1.17433 0.81378 0.75333 0.40455 0.91470 0.91668 0.78241 -0.08114 -0.24252 0.22678 1.17430 0.81411 0.72906 0.65371 0.80407 0.89889 0.94420 0.05024 0.13840 0.24961 1.17427 0.81378 0.75132 0.38434 0.90248 0.92306 0.80235 -0.06743 -0.05192 0.23365 1.17436 0.81377 0.76523 0.37726 0.97102 0.75857 0.83380 0.07161 0.04277 0.20670 1.17432 0.81400 0.75007 0.53437 0.92015 0.94094 0.77953 0.07243 0.19467 0.24233 1.17429 0.81429 0.73591 0.68082 0.86055 0.87797 0.94201 0.15342 0.17054 0.21862 1.17428 0.81401 0.74796 0.35332 0.89036 0.92116 0.81594 -0.13747 -0.15047 0.23048 1.17436 0.81401 0.75142 0.53761 0.93963 0.91569 0.77393 0.18202 0.09333 0.25001 1.17415 0.81430 0.72029 0.73621 0.89337 0.93518 0.92442 0.16778 0.29837 0.21172 0.51374 0.25678 0.51391 0.29006 0.51026 0.25166 0.50702 0.23842 0.50926 0.27721 0.51826 0.23289 0.51399 0.25255 0.51545 0.28278 0.51401 0.25919 0.51995 0.24578 0.48196 0.17359 0.51113 0.25642 0.51086 0.23550 0.51133 0.25605 0.48368 0.14543</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1365 -2.5551 0.8918</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4480</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.1066 -85.4781 -84.4721</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3047 -3.9851 3.7256</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.5790 -5.7925 -4.7865 2.3047 -3.9851 3.7256</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">47.1487 -16.2673 -17.5433 29.7267 -28.2717 -2.2620 -1.3318 -2.3005 4.4399 -2.4034</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2427.8980 -1103.8102 -184.0954 -17.9955 10.5013 13.5498 27.7784 31.6952 -25.5796 -583.5267 -476.7022 -214.0909 12.5044 -9.1565 -20.4794</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="-2.078703"
                                 y3="2.005025"
                                 z3="-0.961732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.582845"
                                 y3="-2.224094"
                                 z3="-0.19951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.373522"
                                 y3="-0.716224"
                                 z3="-0.118379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.582082"
                                 y3="1.526769"
                                 z3="0.348126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.517628"
                                 y3="0.407483"
                                 z3="0.841874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.149835"
                                 y3="1.015783"
                                 z3="0.242269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.054553"
                                 y3="-1.376836"
                                 z3="0.024153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.084192"
                                 y3="-0.372068"
                                 z3="0.072854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.419459"
                                 y3="-0.828031"
                                 z3="-0.040768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.943615"
                                 y3="1.912458"
                                 z3="0.291359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.487311"
                                 y3="-1.681609"
                                 z3="-0.087377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.53131"
                                 y3="0.054076"
                                 z3="0.003225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.264084"
                                 y3="1.434957"
                                 z3="0.171057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.948265"
                                 y3="-0.477689"
                                 z3="-0.124895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.633167"
                                 y3="2.413178"
                                 z3="1.003184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.273981"
                                 y3="0.110439"
                                 z3="1.891905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.560756"
                                 y3="0.767368"
                                 z3="0.810629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.901491"
                                 y3="-2.069497"
                                 z3="-0.823865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.014965"
                                 y3="-2.009806"
                                 z3="0.949615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.75235"
                                 y3="2.984381"
                                 z3="0.411858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.44064"
                                 y3="-1.154958"
                                 z3="-0.268006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.568592"
                                 y3="-2.228406"
                                 z3="0.884467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.351369"
                                 y3="-2.431138"
                                 z3="-0.887928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.105877"
                                 y3="2.136282"
                                 z3="0.210242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.251365"
                                 y3="1.164897"
                                 z3="-1.47514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.120427"
                                 y3="-0.989784"
                                 z3="-1.094034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.676933"
                                 y3="0.347587"
                                 z3="-0.068743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.206058"
                                 y3="-1.189806"
                                 z3="0.685501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.538546"
                                 y3="-2.453935"
                                 z3="-0.308445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">178.12319999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO2/c1-7-3-4-8-9(11(7)14)5-12(2)6-10(8)13/h3-4,10,13-14H,5-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,10,7,5,12,6,8,4,9,3,1,2/CRV:3.3,4.3,7.3,8.3,9.3,11.3/rA:29OONCCC3CC3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s3;s6s7;s2s8;s6;s3;s9;s10s12;s12;s4;s5;s5;s7;s7;s10;s11;s11;s11;s13;s1;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 5.645649 0.000000 2.864151 4.234748 0.000000 1.480233 4.938182 2.423844 0.000000 2.449039 4.982324 1.485116 1.540075 0.000000 2.479667 3.700561 2.841601 1.524350 2.517140 0.000000 3.668492 2.779161 1.482027 2.968866 2.448071 2.567238 0.000000 3.376248 2.397946 2.489050 2.541225 2.822863 1.417604 1.519431 0.000000 4.594727 1.414526 3.795422 3.834784 4.219740 2.437713 2.534982 1.415539 0.000000 3.273105 4.214336 4.252206 2.555607 3.814213 1.414946 3.857918 2.450594 2.801253 0.000000 4.042270 5.100328 1.474264 3.756760 2.483566 4.303875 2.454310 3.807388 4.980679 5.717856 0.000000 5.097995 2.476034 4.966440 4.382667 5.130302 2.858419 3.860875 2.484921 1.419951 2.461174 6.264552 0.000000 4.524156 3.740329 5.120424 3.851335 4.936645 2.451078 4.352139 2.833181 2.424743 1.409297 6.546626 1.416477 0.000000 6.571797 2.941209 6.326290 5.901385 6.597419 4.377179 5.085162 3.870572 2.554345 3.861864 7.532505 1.518866 2.565593 0.000000 2.055721 5.770051 3.405757 1.103373 2.197977 2.175310 3.956956 3.401827 4.573160 2.719783 4.625414 4.889595 4.103403 6.386083 0.000000 3.430865 4.969826 2.175896 2.206347 1.118107 2.837770 2.680950 3.017075 4.272874 4.020192 2.932775 5.163439 5.030874 6.567322 2.550112 0.000000 2.620981 6.035384 2.115094 2.169274 1.103907 3.466861 3.390753 3.889508 5.298369 4.676563 2.609463 6.186595 5.897753 7.668818 2.541922 1.804579 0.000000 4.243414 2.566251 2.120362 3.843162 3.394409 3.349713 1.105596 2.157994 2.746140 4.528146 2.716494 4.120408 4.826171 5.151946 4.895695 3.743162 4.217945 0.000000 4.572051 2.848688 2.158621 3.631910 2.848313 3.225364 1.121918 2.158481 2.881643 4.433226 2.701030 4.210858 4.819201 5.304301 4.466299 2.639786 3.770022 1.778109 0.000000 3.295565 5.309586 4.873059 2.752866 4.185460 2.172114 4.736605 3.439057 3.896716 1.095500 6.324194 3.452298 2.178082 4.742142 2.523218 4.428178 4.865908 5.459293 5.324893 0.000000 4.005683 6.118015 2.118455 3.967698 2.714965 4.835649 3.405902 4.604694 5.873608 6.221908 1.104004 7.081201 7.200956 8.417417 4.714809 3.310719 2.373391 3.697423 3.734785 6.675589 0.000000 4.852851 5.264250 2.172691 4.281964 2.838001 4.756583 2.790288 4.177025 5.262867 6.152930 1.118067 6.572299 6.924543 7.783763 5.030334 2.856772 2.996693 3.171290 2.563795 6.787271 1.800264 0.000000 4.615698 4.986307 2.118802 4.508130 3.427115 4.838226 2.686785 4.118975 5.103767 6.221290 1.105060 6.447973 6.899381 7.594922 5.476853 3.917634 3.627586 2.477255 3.002145 6.917934 1.788701 1.797129 0.000000 5.317012 4.636852 6.186161 4.729427 5.917052 3.443284 5.448467 3.929538 3.419673 2.175328 7.624631 2.169922 1.096361 2.766727 4.812895 5.989565 6.832158 5.900588 5.892202 2.509782 8.246872 8.003350 7.985194 0.000000 0.999607 5.273866 2.322572 1.975649 2.452168 2.718117 3.184438 3.195837 4.416349 3.726563 3.399419 5.127716 4.813749 6.554134 2.842967 3.528369 2.664071 3.564776 4.181730 3.986677 3.410547 4.337896 3.806087 5.699486 0.000000 6.885898 2.960239 6.572528 6.397771 7.054351 4.903381 5.308537 4.246692 2.903578 4.520449 7.705171 2.195203 3.305425 1.109555 7.005877 7.142463 8.106535 5.143776 5.620427 5.422697 8.602411 8.035526 7.612340 3.535921 6.737035 0.000000 7.013070 4.025422 7.130433 6.382752 7.252207 4.882715 5.986000 4.650938 3.463235 4.064007 8.412661 2.166801 2.657389 1.102357 6.725552 7.226035 8.295121 6.126281 6.244362 4.752474 9.242699 8.690974 8.534988 2.396973 7.116689 1.774678 0.000000 7.240065 2.955375 6.645403 6.402825 6.912578 4.902538 5.305317 4.246624 2.902324 4.519173 7.747718 2.194886 3.305344 1.109193 6.868694 6.718404 8.010592 5.398064 5.291619 5.424649 8.699182 7.846239 7.818650 3.535411 7.204951 1.792788 1.776003 0.000000 6.451983 0.988968 5.213845 5.766859 5.922485 4.423756 3.765783 3.240897 1.991875 4.687105 6.079170 2.527312 3.927942 2.434450 6.543113 5.880303 6.987889 3.499615 3.795708 5.769281 7.099155 6.226640 5.918397 4.654136 6.115584 2.294174 3.532517 2.316581 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1983665 0.5056775 0.3771425</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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 6555 NPrTT= 33235 LenC2= 6159 LenP2D= 21006.</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= 170 RedAO= T EigKep= 4.34D-04 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29.</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">-632.273681557129</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.346644232737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072962675608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.509020954629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162376721892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.520463253519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011442298890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.527898857803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007435604284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.528746674030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000847816227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.528775020804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028346774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.528780504230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005483426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.528605257907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000175246323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.528605337546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.528605500169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.528605548402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.528605556416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.528605556704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.528605556742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.528605556726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-632.528605557</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.298233441532e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.313371485393e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.132106741926e+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=108247748.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107348 IEndB=      107348 NGot=   402653184 MDV=   296905457</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905457 LenY=   296876116</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=  14535 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">8.40564616e-01 -1.00526361e+00 3.50841881e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010432283 0.019086319 -0.024682190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007052487 -0.022136151 -0.002820190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001020597 -0.005904262 0.015877880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002730838 -0.003746044 0.015667132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001157331 0.004780686 -0.004846812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008478096 0.003067904 0.006929792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007330620 -0.002767045 -0.014581999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004029323 -0.002207209 0.000159667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008147622 0.010636235 0.001580219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000186481 0.009038238 0.001130511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001667222 0.007896826 -0.017029195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000331218 0.002172647 0.000229571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002004394 0.005533533 -0.000204149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009194517 -0.002682236 -0.000718016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002122926 -0.007978205 -0.000774866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002053000 -0.005045793 0.004818508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004793160 -0.001557999 -0.000596255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000421743 0.003190183 0.007069918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003319920 -0.000955822 0.002636518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001702963 0.003509898 0.000805664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001474097 0.001154324 0.000710224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002141216 -0.002072885 0.009870355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001144815 -0.002081916 -0.000454425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004217836 0.002063103 0.000170293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012597 -0.004594264 0.000438930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002525913 -0.004385454 -0.004978402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000424804 0.002223775 0.000242129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002913915 -0.005370572 0.003449314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001310488 -0.000867813 -0.000100122</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.024682190</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006711155</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">-632.535717622305</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.535743768178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026145872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.535742545395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001222783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.535744235760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001690365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.535744255898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.535744262269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.535744263110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.535744263137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.535744263147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-632.535744263</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">6.294147821750e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.303532040404e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.127382509646e+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=108247748.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107348 IEndB=      107348 NGot=   402653184 MDV=   296905457</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905457 LenY=   296876116</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=  14535 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="170">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="170">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="170">-18.793445 -18.734891 -13.999092 -9.961259 -9.942632 -9.923714 -9.919088 -9.916674 -9.914988 -9.910425 -9.908618 -9.905128 -9.902107 -9.894388 -0.969792 -0.907234 -0.845054 -0.777457 -0.717534 -0.690884 -0.671051 -0.635410 -0.625648 -0.569467 -0.555885 -0.547159 -0.503498 -0.473387 -0.449850 -0.431842 -0.422127 -0.410196 -0.402086 -0.394747 -0.390678 -0.375378 -0.370766 -0.356337 -0.354307 -0.351638 -0.336621 -0.330465 -0.324041 -0.315282 -0.305027 -0.286508 -0.283843 -0.262618 -0.215318 -0.201864 -0.190706 -0.172566 -0.033272 -0.024815 0.025610 0.064535 0.085038 0.094143 0.098174 0.101845 0.110854 0.122329 0.134452 0.135834 0.139201 0.144312 0.146028 0.153214 0.159613 0.167060 0.170872 0.172980 0.176212 0.182551 0.208019 0.224934 0.231238 0.232570 0.234587 0.237971 0.252854 0.259211 0.268602 0.279888 0.293918 0.304285 0.306600 0.314974 0.336264 0.342931 0.352387 0.361746 0.363743 0.369892 0.377811 0.382288 0.387333 0.395969 0.402784 0.419167 0.426136 0.442639 0.452364 0.456949 0.467183 0.482020 0.485826 0.511082 0.519344 0.560420 0.572827 0.581725 0.601981 0.619400 0.642104 0.668687 0.702701 0.718817 0.732241 0.748178 0.765297 0.779903 0.803610 0.809008 0.853947 0.855801 0.890123 0.905753 0.939984 0.952835 0.952966 0.965943 0.979637 1.008071 1.021001 1.048329 1.052672 1.068409 1.071294 1.090148 1.096831 1.133717 1.138952 1.155679 1.178143 1.201942 1.213392 1.234304 1.256229 1.297510 1.370066 1.428544 1.446753 1.531384 1.723734 1.790280 22.318264 22.533775 22.571688 22.579292 22.594449 22.629249 22.641804 22.676223 22.706100 22.734513 22.819147 31.530751 41.520139 41.547665</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="170">29.116983 29.118214 22.049631 15.954914 15.958442 15.957039 15.957121 15.955181 15.957544 15.952951 15.956140 15.953489 15.954965 15.954353 2.567677 2.404998 1.825284 1.575957 1.550408 1.652319 1.534829 1.569318 1.545137 1.570726 1.491160 1.645385 1.517841 1.582283 1.294450 1.305279 1.057584 1.423948 1.455869 1.261743 1.116489 1.255693 1.182994 1.169616 1.338118 1.345153 1.336155 1.578149 1.535849 1.632318 1.585453 1.706312 1.453007 1.982936 1.436410 1.969611 1.757425 1.696543 1.549063 1.576138 1.485476 1.378186 1.600944 1.465888 1.226706 1.289131 1.347726 1.549869 1.250755 1.279445 1.469472 1.443976 1.344172 1.270737 1.305661 1.352330 1.056434 1.408174 1.739613 1.170707 1.698831 1.559819 1.340502 1.787380 1.423074 1.354961 1.498644 1.523717 1.660615 1.452462 1.359562 1.332014 1.367967 1.645173 1.493929 2.131174 1.906570 1.909620 2.236738 2.001311 1.808474 1.819634 2.052297 1.626968 2.371424 1.759144 2.371951 1.881085 1.942488 2.217614 1.733463 2.143256 1.786896 1.822487 2.138243 1.857957 2.371137 2.132260 2.473610 2.455079 3.265091 2.564041 2.230320 2.324304 2.563637 2.346058 2.611517 2.437440 2.501489 2.312362 2.825280 2.830314 2.866309 2.799991 2.948866 2.939603 3.044885 3.050333 3.008022 2.728748 2.815708 2.611226 2.631038 2.742785 2.718193 2.706677 2.672944 2.683068 2.723410 2.909427 2.925144 2.972006 2.682745 2.616029 2.979150 2.660752 3.285577 2.920497 3.011730 3.786237 5.054292 4.932720 57.409629 57.400557 57.405207 57.408123 57.409408 57.398362 57.396402 57.393909 57.389074 57.396619 57.388588 80.072442 105.845491 105.847623</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.294147821750D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1205.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T01:26:37.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.423641 -0.428154 -0.117719 -0.262410 -0.459871 0.337087 -0.456578 0.134086 -0.015088 -0.422803 -0.628413 0.340452 -0.432017 -0.875795 0.229478 0.196030 0.238073 0.254560 0.213533 0.248844 0.233459 0.201769 0.226800 0.234268 0.344448 0.232451 0.253641 0.232616 0.370889</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-9.92371 -9.91909 -9.91667 -9.91499 -9.91042 -9.90862 -9.90513 -9.90211 -9.89439 -0.96979 -0.90723 -0.84505 -0.77746 -0.71753 -0.69088 -0.67105 -0.63541 -0.62565 -0.56947 -0.55589 -0.54716 -0.50350 -0.47339 -0.44985 -0.43184 -0.42213 -0.41020 -0.40209 -0.39475 -0.39068 -0.37538 -0.37077 -0.35634 -0.35431 -0.35164 -0.33662 -0.33047 -0.32404 -0.31528 -0.30503 -0.28651 -0.28384 -0.26262 -0.21532 -0.20186 -0.19071 -0.17257</array>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.438600 -0.438793 -0.123779 -0.262927 -0.471316 0.363273 -0.453467 0.160420 -0.011217 -0.443898 -0.620105 0.321470 -0.413745 -0.865238 0.234418 0.200827 0.243400 0.257723 0.208981 0.241327 0.232285 0.193911 0.226905 0.229325 0.343598 0.231149 0.251030 0.232813 0.370231</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">7.82704031e-01 -1.01438798e+00 5.23332906e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9894 -2.5783 1.3302</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5178</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.0469 -85.6491 -85.8202</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.3144 -4.2361 5.3629</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.7918 -5.8104 -5.9814 3.3144 -4.2361 5.3629</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">47.7820 -10.2018 -14.2251 29.5854 -30.5220 -1.4032 -0.4820 -6.3381 7.4099 -6.1809</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2455.6821 -1072.5438 -199.8911 -10.9121 0.7297 18.2238 28.7782 19.6985 -20.4970 -591.6335 -488.2032 -220.1739 20.9608 -16.3056 -10.9673</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">-632.5357443</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.484E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.31E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.7669189,-4.3198723,-4.4470467,2.4641629,-3.1494728,3.9871797</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H15N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.782704 -1.014388 0.5233329</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.07870272"
                        y3="2.00502485"
                        z3="-0.96173247">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000031386 -0.000120265 0.000106047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000017952 0.000018218 -0.000016953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000015312 0.000118328 0.000013617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000182567 0.000147950 -0.000203002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006722 -0.000034061 0.000014805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000047233 -0.000079573 0.000026220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000078722 -0.000084592 -0.000091573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001460 0.000077983 0.000043054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000017828 -0.000129544 0.000016499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000020832 0.000015616 -0.000017954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000115036 -0.000028119 -0.000056564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000028509 0.000094147 -0.000005005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003802 -0.000002308 0.000016623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000047134 -0.000009877 -0.000007239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000035948 -0.000023989 0.000040599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000038803 -0.000017681 0.000025382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000025874 0.000006961 -0.000014706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000012247 0.000028537 0.000018192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000025500 0.000002615 0.000019939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000009380 0.000009638 -0.000010518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007427 -0.000004211 0.000005986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000017669 -0.000009711 0.000057235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000013754 0.000005396 0.000022556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000019814 0.000000013 -0.000013326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000010702 0.000036579 0.000000177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002922 -0.000025163 -0.000017663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003170 0.000012726 -0.000006998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000007922 -0.000019163 0.000016366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001962 0.000013550 0.000018203</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.5828447"
                        y3="-2.22409381"
                        z3="-0.19951035"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.37352234"
                        y3="-0.71622384"
                        z3="-0.11837876"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.58208242"
                        y3="1.52676855"
                        z3="0.34812577"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.51762752"
                        y3="0.40748322"
                        z3="0.84187439"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.14983522"
                        y3="1.01578283"
                        z3="0.24226947"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.05455287"
                        y3="-1.37683588"
                        z3="0.02415292"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.08419186"
                        y3="-0.37206784"
                        z3="0.07285376"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.41945886"
                        y3="-0.8280312"
                        z3="-0.04076827"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.94361547"
                        y3="1.91245819"
                        z3="0.29135926"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.487311"
                        y3="-1.68160942"
                        z3="-0.08737652"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.5313096"
                        y3="0.05407619"
                        z3="0.00322517"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.26408407"
                        y3="1.43495677"
                        z3="0.17105747"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.94826535"
                        y3="-0.47768937"
                        z3="-0.12489484"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.63316651"
                        y3="2.41317762"
                        z3="1.0031838"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.27398056"
                        y3="0.11043928"
                        z3="1.89190548"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.5607562"
                        y3="0.76736774"
                        z3="0.8106291"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.90149089"
                        y3="-2.0694967"
                        z3="-0.8238651"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.01496465"
                        y3="-2.00980573"
                        z3="0.94961542"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.75235043"
                        y3="2.98438122"
                        z3="0.41185753"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.44063988"
                        y3="-1.1549584"
                        z3="-0.26800566"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.5685925"
                        y3="-2.22840556"
                        z3="0.88446726"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.35136917"
                        y3="-2.43113837"
                        z3="-0.88792838"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.10587665"
                        y3="2.1362815"
                        z3="0.21024191"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.25136532"
                        y3="1.1648974"
                        z3="-1.47514039"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.12042712"
                        y3="-0.98978424"
                        z3="-1.09403408"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.67693295"
                        y3="0.34758685"
                        z3="-0.06874315"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.20605799"
                        y3="-1.18980631"
                        z3="0.68550116"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.53854572"
                        y3="-2.45393452"
                        z3="-0.30844491"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.12319999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15NO2/c1-7-3-4-8-9(11(7)14)5-12(2)6-10(8)13/h3-4,10,13-14H,5-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,10,7,5,12,6,8,4,9,3,1,2/CRV:3.3,4.3,7.3,8.3,9.3,11.3/rA:29OONCCC3CC3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s3;s6s7;s2s8;s6;s3;s9;s10s12;s12;s4;s5;s5;s7;s7;s10;s11;s11;s11;s13;s1;s14;s14;s14;s2;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280282</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H15NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.0787"
                        y3="2.00502"
                        z3="-0.96173"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.58285"
                        y3="-2.22409"
                        z3="-0.19951"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.37352"
                        y3="-0.71622"
                        z3="-0.11838"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.58208"
                        y3="1.52677"
                        z3="0.34813"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.51763"
                        y3="0.40748"
                        z3="0.84187"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.14984"
                        y3="1.01578"
                        z3="0.24227"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.05455"
                        y3="-1.37684"
                        z3="0.02415"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.08419"
                        y3="-0.37207"
                        z3="0.07285"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.41946"
                        y3="-0.82803"
                        z3="-0.04077"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.94362"
                        y3="1.91246"
                        z3="0.29136"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.48731"
                        y3="-1.68161"
                        z3="-0.08738"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.53131"
                        y3="0.05408"
                        z3="0.00323"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.26408"
                        y3="1.43496"
                        z3="0.17106"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.94827"
                        y3="-0.47769"
                        z3="-0.1249"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.63317"
                        y3="2.41318"
                        z3="1.00318"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.27398"
                        y3="0.11044"
                        z3="1.89191"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.56076"
                        y3="0.76737"
                        z3="0.81063"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.90149"
                        y3="-2.0695"
                        z3="-0.82387"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.01497"
                        y3="-2.00981"
                        z3="0.94962"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.75235"
                        y3="2.98438"
                        z3="0.41186"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.44064"
                        y3="-1.15496"
                        z3="-0.26801"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.56859"
                        y3="-2.22841"
                        z3="0.88447"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.35137"
                        y3="-2.43114"
                        z3="-0.88793"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.10588"
                        y3="2.13628"
                        z3="0.21024"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.25137"
                        y3="1.1649"
                        z3="-1.47514"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.12043"
                        y3="-0.98978"
                        z3="-1.09403"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.67693"
                        y3="0.34759"
                        z3="-0.06874"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.20606"
                        y3="-1.18981"
                        z3="0.6855"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.53855"
                        y3="-2.45394"
                        z3="-0.30845"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C11H15NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.12319999999994</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/C11H15NO2/c1-7-3-4-8-9(11(7)14)5-12(2)6-10(8)13/h3-4,10,13-14H,5-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,10,7,5,12,6,8,4,9,3,1,2/CRV:3.3,4.3,7.3,8.3,9.3,11.3/rA:29OONCCC3CC3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s3;s6s7;s2s8;s6;s3;s9;s10s12;s12;s4;s5;s5;s7;s7;s10;s11;s11;s11;s13;s1;s14;s14;s14;s2;/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-1728.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=000280282-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000280282</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.000231 0.000056 0.014497 0.002910</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.990409e-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">914.1990028803</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">396</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.078703"
                                 y3="2.005025"
                                 z3="-0.961732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.582845"
                                 y3="-2.224094"
                                 z3="-0.19951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.373522"
                                 y3="-0.716224"
                                 z3="-0.118379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.582082"
                                 y3="1.526769"
                                 z3="0.348126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.517628"
                                 y3="0.407483"
                                 z3="0.841874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.149835"
                                 y3="1.015783"
                                 z3="0.242269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.054553"
                                 y3="-1.376836"
                                 z3="0.024153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.084192"
                                 y3="-0.372068"
                                 z3="0.072854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.419459"
                                 y3="-0.828031"
                                 z3="-0.040768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.943615"
                                 y3="1.912458"
                                 z3="0.291359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.487311"
                                 y3="-1.681609"
                                 z3="-0.087377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.53131"
                                 y3="0.054076"
                                 z3="0.003225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.264084"
                                 y3="1.434957"
                                 z3="0.171057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.948265"
                                 y3="-0.477689"
                                 z3="-0.124895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.633167"
                                 y3="2.413178"
                                 z3="1.003184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.273981"
                                 y3="0.110439"
                                 z3="1.891905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.560756"
                                 y3="0.767368"
                                 z3="0.810629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.901491"
                                 y3="-2.069497"
                                 z3="-0.823865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.014965"
                                 y3="-2.009806"
                                 z3="0.949615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.75235"
                                 y3="2.984381"
                                 z3="0.411858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.44064"
                                 y3="-1.154958"
                                 z3="-0.268006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.568592"
                                 y3="-2.228406"
                                 z3="0.884467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.351369"
                                 y3="-2.431138"
                                 z3="-0.887928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.105877"
                                 y3="2.136282"
                                 z3="0.210242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.251365"
                                 y3="1.164897"
                                 z3="-1.47514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.120427"
                                 y3="-0.989784"
                                 z3="-1.094034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.676933"
                                 y3="0.347587"
                                 z3="-0.068743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.206058"
                                 y3="-1.189806"
                                 z3="0.685501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.538546"
                                 y3="-2.453935"
                                 z3="-0.308445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">178.12319999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO2/c1-7-3-4-8-9(11(7)14)5-12(2)6-10(8)13/h3-4,10,13-14H,5-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,10,7,5,12,6,8,4,9,3,1,2/CRV:3.3,4.3,7.3,8.3,9.3,11.3/rA:29OONCCC3CC3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s3;s6s7;s2s8;s6;s3;s9;s10s12;s12;s4;s5;s5;s7;s7;s10;s11;s11;s11;s13;s1;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 5.645650 0.000000 2.864151 4.234748 0.000000 1.480233 4.938182 2.423844 0.000000 2.449039 4.982324 1.485116 1.540076 0.000000 2.479667 3.700561 2.841602 1.524350 2.517141 0.000000 3.668492 2.779162 1.482027 2.968866 2.448071 2.567239 0.000000 3.376249 2.397946 2.489050 2.541225 2.822864 1.417604 1.519431 0.000000 4.594727 1.414527 3.795422 3.834784 4.219740 2.437713 2.534983 1.415539 0.000000 3.273104 4.214336 4.252206 2.555606 3.814213 1.414945 3.857918 2.450594 2.801253 0.000000 4.042270 5.100328 1.474264 3.756761 2.483566 4.303875 2.454310 3.807388 4.980679 5.717855 0.000000 5.097996 2.476034 4.966440 4.382668 5.130302 2.858419 3.860876 2.484921 1.419951 2.461175 6.264552 0.000000 4.524156 3.740329 5.120424 3.851334 4.936645 2.451078 4.352139 2.833181 2.424742 1.409297 6.546626 1.416478 0.000000 6.571796 2.941209 6.326289 5.901384 6.597419 4.377179 5.085162 3.870571 2.554345 3.861864 7.532504 1.518865 2.565593 0.000000 2.055720 5.770052 3.405758 1.103373 2.197977 2.175311 3.956956 3.401828 4.573161 2.719783 4.625414 4.889596 4.103403 6.386083 0.000000 3.430865 4.969826 2.175896 2.206347 1.118107 2.837771 2.680949 3.017075 4.272874 4.020192 2.932774 5.163440 5.030875 6.567322 2.550113 0.000000 2.620981 6.035384 2.115095 2.169274 1.103906 3.466861 3.390753 3.889508 5.298369 4.676562 2.609463 6.186595 5.897753 7.668818 2.541922 1.804578 0.000000 4.243414 2.566251 2.120362 3.843162 3.394409 3.349714 1.105596 2.157995 2.746140 4.528146 2.716493 4.120408 4.826172 5.151946 4.895695 3.743161 4.217945 0.000000 4.572051 2.848688 2.158621 3.631910 2.848314 3.225365 1.121917 2.158481 2.881644 4.433226 2.701030 4.210859 4.819202 5.304301 4.466299 2.639786 3.770022 1.778109 0.000000 3.295565 5.309586 4.873059 2.752865 4.185460 2.172113 4.736605 3.439056 3.896715 1.095500 6.324194 3.452299 2.178082 4.742141 2.523218 4.428178 4.865907 5.459293 5.324893 0.000000 4.005683 6.118016 2.118455 3.967699 2.714964 4.835649 3.405903 4.604694 5.873609 6.221907 1.104004 7.081202 7.200955 8.417417 4.714809 3.310718 2.373391 3.697423 3.734784 6.675589 0.000000 4.852851 5.264250 2.172691 4.281965 2.838001 4.756583 2.790287 4.177025 5.262866 6.152930 1.118067 6.572299 6.924543 7.783763 5.030335 2.856772 2.996694 3.171290 2.563794 6.787271 1.800265 0.000000 4.615698 4.986307 2.118802 4.508130 3.427114 4.838226 2.686784 4.118974 5.103766 6.221289 1.105059 6.447973 6.899381 7.594922 5.476853 3.917633 3.627586 2.477255 3.002144 6.917933 1.788701 1.797128 0.000000 5.317012 4.636853 6.186162 4.729427 5.917053 3.443284 5.448468 3.929539 3.419673 2.175329 7.624631 2.169923 1.096361 2.766727 4.812896 5.989566 6.832158 5.900589 5.892203 2.509783 8.246872 8.003350 7.985194 0.000000 0.999607 5.273866 2.322572 1.975649 2.452168 2.718116 3.184438 3.195837 4.416348 3.726562 3.399418 5.127716 4.813749 6.554133 2.842967 3.528369 2.664071 3.564775 4.181729 3.986676 3.410546 4.337896 3.806087 5.699486 0.000000 6.885898 2.960239 6.572527 6.397771 7.054351 4.903381 5.308537 4.246692 2.903577 4.520449 7.705171 2.195202 3.305425 1.109555 7.005877 7.142463 8.106534 5.143776 5.620427 5.422697 8.602411 8.035525 7.612340 3.535921 6.737034 0.000000 7.013070 4.025422 7.130433 6.382752 7.252208 4.882715 5.986000 4.650938 3.463235 4.064008 8.412661 2.166801 2.657389 1.102357 6.725552 7.226035 8.295121 6.126281 6.244362 4.752474 9.242699 8.690974 8.534987 2.396973 7.116689 1.774678 0.000000 7.240065 2.955375 6.645403 6.402825 6.912578 4.902538 5.305317 4.246623 2.902324 4.519173 7.747718 2.194886 3.305344 1.109193 6.868695 6.718404 8.010592 5.398064 5.291620 5.424649 8.699183 7.846239 7.818650 3.535411 7.204950 1.792787 1.776002 0.000000 6.451984 0.988968 5.213845 5.766859 5.922486 4.423756 3.765783 3.240897 1.991876 4.687105 6.079170 2.527313 3.927943 2.434450 6.543115 5.880304 6.987890 3.499615 3.795709 5.769282 7.099156 6.226639 5.918397 4.654137 6.115584 2.294174 3.532518 2.316581 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H15NO2</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="2.000403"
                                 y3="1.964891"
                                 z3="1.062363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.705817"
                                 y3="-2.192485"
                                 z3="0.138498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.26935"
                                 y3="-0.73264"
                                 z3="0.138049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.509765"
                                 y3="1.533394"
                                 z3="-0.265859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.435897"
                                 y3="0.418152"
                                 z3="-0.785807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.070452"
                                 y3="1.037424"
                                 z3="-0.188173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.943701"
                                 y3="-1.371942"
                                 z3="-0.036164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.182128"
                                 y3="-0.35193"
                                 z3="-0.063672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.523866"
                                 y3="-0.794364"
                                 z3="0.024309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.011412"
                                 y3="1.948846"
                                 z3="-0.219013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.371427"
                                 y3="-1.710528"
                                 z3="0.086894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.624353"
                                 y3="0.102572"
                                 z3="-0.002045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.338678"
                                 y3="1.484494"
                                 z3="-0.124892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.048831"
                                 y3="-0.415042"
                                 z3="0.097383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.577637"
                                 y3="2.438807"
                                 z3="-0.892799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.198089"
                                 y3="0.156604"
                                 z3="-1.846563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.483045"
                                 y3="0.763777"
                                 z3="-0.734479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.774505"
                                 y3="-2.088363"
                                 z3="0.788733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.904678"
                                 y3="-1.975621"
                                 z3="-0.981017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.805912"
                                 y3="3.021479"
                                 z3="-0.304736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.329489"
                                 y3="-1.201691"
                                 z3="0.291899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.454735"
                                 y3="-2.228174"
                                 z3="-0.900616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.219078"
                                 y3="-2.482541"
                                 z3="0.862743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.171403"
                                 y3="2.197209"
                                 z3="-0.149687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.158097"
                                 y3="1.107278"
                                 z3="1.551084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.235997"
                                 y3="-0.95448"
                                 z3="1.048744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.766768"
                                 y3="0.420656"
                                 z3="0.06043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.308043"
                                 y3="-1.098621"
                                 z3="-0.736786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.665212"
                                 y3="-2.413545"
                                 z3="0.232043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">178.12319999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO2/c1-7-3-4-8-9(11(7)14)5-12(2)6-10(8)13/h3-4,10,13-14H,5-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,10,7,5,12,6,8,4,9,3,1,2/CRV:3.3,4.3,7.3,8.3,9.3,11.3/rA:29OONCCC3CC3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s3;s6s7;s2s8;s6;s3;s9;s10s12;s12;s4;s5;s5;s7;s7;s10;s11;s11;s11;s13;s1;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1983665 0.5056775 0.3771425</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= 6555 NPrTT= 33235 LenC2= 6159 LenP2D= 21006.</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= 170 RedAO= T EigKep= 4.34D-04 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29.</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">-632.294355377487</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.358320634952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063965257465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.513609179055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155288544103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.527901825174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014292646119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.535067557873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007165732699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.535848068444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000780510570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.535876386513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028318069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.535883293580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006907068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.535755541558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000127752022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.535755668412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.535755783537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.535755824530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.535755829838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.535755829977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.535755830015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.535755830011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-632.535755830</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.294147106139e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.303531915777e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.127382446453e+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=108248032.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107632 IEndB=      107632 NGot=   402653184 MDV=   296905173</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905173 LenY=   296875832</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=  14535 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652720 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=108148950.</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= 14535 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 6.82D-15 1.11D-09 XBig12= 2.53D+02 9.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 6.35D+01 1.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 1.81D-01 4.63D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 4.67D-05 6.12D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 4.39D-09 5.61D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 3.58D-13 1.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 4.55D-16 2.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 405 with 90 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 130.42 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">168.887 0.146 140.195 -1.673 -3.794 82.178</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">269.703 7.581 278.757 -0.652 -9.030 138.382</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">PT1375.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T01:32:48.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.79345 -18.73489 -13.99910 -9.96126 -9.94263 -9.92372 -9.91909 -9.91668 -9.91499 -9.91043 -9.90862 -9.90513 -9.90211 -9.89439 -0.96979 -0.90723 -0.84506 -0.77746 -0.71754 -0.69089 -0.67105 -0.63541 -0.62565 -0.56947 -0.55589 -0.54716 -0.50350 -0.47339 -0.44985 -0.43184 -0.42213 -0.41020 -0.40209 -0.39475 -0.39068 -0.37538 -0.37077 -0.35634 -0.35431 -0.35164 -0.33662 -0.33047 -0.32404 -0.31528 -0.30503 -0.28651 -0.28384 -0.26262 -0.21532 -0.20186 -0.19071 -0.17257</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.03327 -0.02482 0.02561 0.06453 0.08504 0.09414 0.09817 0.10184 0.11086 0.12233 0.13445 0.13583 0.13920 0.14431 0.14602 0.15321 0.15961 0.16706 0.17088 0.17298 0.17621 0.18255 0.20802 0.22493 0.23124 0.23257 0.23459 0.23798 0.25285 0.25921 0.26859 0.27988 0.29392 0.30429 0.30658 0.31497 0.33627 0.34293 0.35239 0.36175 0.36374 0.36990 0.37781 0.38228 0.38733 0.39596 0.40278 0.41916 0.42613 0.44264 0.45236 0.45695 0.46719 0.48202 0.48583 0.51108 0.51934 0.56044 0.57283 0.58172 0.60197 0.61939 0.64210 0.66869 0.70271 0.71882 0.73223 0.74817 0.76530 0.77991 0.80361 0.80901 0.85394 0.85580 0.89012 0.90575 0.93998 0.95283 0.95296 0.96594 0.97962 1.00807 1.02101 1.04833 1.05267 1.06841 1.07129 1.09015 1.09683 1.13371 1.13895 1.15567 1.17814 1.20194 1.21339 1.23430 1.25624 1.29751 1.37007 1.42854 1.44674 1.53138 1.72375 1.79027 22.31826 22.53377 22.57169 22.57929 22.59445 22.62925 22.64180 22.67622 22.70610 22.73451 22.81915 31.53075 41.52014 41.54767</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.438595 -0.438805 -0.123767 -0.262926 -0.471354 0.363183 -0.453464 0.160444 -0.011202 -0.443884 -0.620120 0.321508 -0.413789 -0.865226 0.234427 0.200848 0.243410 0.257731 0.208986 0.241335 0.232284 0.193911 0.226913 0.229339 0.343606 0.231147 0.251023 0.232807 0.370232</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.094990 -0.068574 -0.123767 -0.028499 -0.027096 0.363183 0.013253 0.160444 -0.011202 -0.202549 0.032988 0.321508 -0.184451 -0.150249</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">-7.90388912e-01 -9.87910967e-01 -5.61147912e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.68886928e+02 1.46226588e-01 1.40195338e+02 -1.67277482e+00 -3.79360236e+00 8.21782270e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-15.4635 -4.2061 -0.0006 0.0004 0.0005 4.6681 64.7149 87.3568 118.1871</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">64.6488 87.3470 118.1742 146.9951 151.9794 196.9097 215.3856 226.8247 275.6744 290.3809 299.7533 312.7382 330.0173 360.0933 378.9695 426.2182 482.8796 498.1231 518.3541 552.8168 555.1675 617.9348 670.8865 692.5896 733.0276 747.1629 818.9822 825.0995 875.8004 900.1461 942.3458 955.3435 978.5173 986.5166 1030.8553 1041.7151 1051.7400 1066.5509 1114.0110 1143.6750 1165.1343 1169.4422 1187.2869 1206.2489 1218.9534 1231.2273 1247.8866 1274.0707 1283.1083 1325.6940 1342.4816 1365.2945 1370.2299 1394.0732 1397.2826 1430.0724 1439.8147 1451.4284 1460.2500 1470.7673 1477.4935 1479.5311 1482.2637 1492.8767 1593.0291 1631.8869 2834.7016 2873.0505 2886.3351 2951.0285 3018.2296 3023.6151 3024.1820 3052.8409 3059.4022 3081.9263 3086.3695 3123.0035 3148.6505 3427.9839 3583.6774</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">3.7603 3.9434 3.0405 2.7050 1.0975 3.4102 1.6278 1.8467 3.8585 2.6732 1.6576 1.9596 2.8386 3.6159 3.7772 2.6183 4.0040 2.8981 3.0297 1.4138 3.6260 4.9135 4.3535 4.7797 3.9279 3.8174 1.6705 3.2239 3.4579 3.0229 1.3664 2.2178 1.9111 1.8456 1.9957 1.5054 1.9363 2.4198 1.3118 1.8181 1.5089 1.6150 1.4139 1.6049 3.0107 1.5122 1.6404 2.1935 1.7897 2.0645 1.4829 1.5377 1.2558 2.5315 1.6342 1.2289 2.3658 1.1104 1.0759 1.0938 1.0644 1.3942 1.0914 2.1941 6.8190 7.5198 1.0714 1.0594 1.0650 1.0401 1.0979 1.0820 1.0785 1.0880 1.0893 1.1008 1.0942 1.0875 1.0968 1.0644 1.0654</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0093 0.0177 0.0250 0.0344 0.0149 0.0779 0.0445 0.0560 0.1728 0.1328 0.0878 0.1129 0.1821 0.2762 0.3196 0.2802 0.5501 0.4237 0.4796 0.2546 0.6584 1.1054 1.1545 1.3508 1.2435 1.2556 0.6602 1.2931 1.5627 1.4431 0.7149 1.1926 1.0782 1.0583 1.2495 0.9625 1.2619 1.6218 0.9592 1.4011 1.2069 1.3013 1.1743 1.3758 2.6357 1.3507 1.5050 2.0979 1.7360 2.1378 1.5746 1.6888 1.3892 2.8987 1.8798 1.4807 2.8897 1.3782 1.3517 1.3940 1.3690 1.7982 1.4128 2.8811 10.1957 11.7987 5.0726 5.1524 5.2276 5.3368 5.8926 5.8282 5.8115 5.9741 6.0072 6.1603 6.1410 6.2495 6.4064 7.3696 8.0619</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">4.4402 0.8424 1.6341 0.7940 0.1580 2.3254 4.0653 1.5844 0.3512 14.4467 39.5934 77.0834 1.5183 4.0313 6.4739 1.8288 2.3649 16.3525 3.2761 106.5293 10.2718 7.5349 8.8620 25.7977 3.3559 17.9172 13.9995 51.0005 15.4775 34.6485 0.3645 10.5167 13.1252 4.6635 37.4043 5.7380 25.2304 53.2740 2.4242 16.0384 18.5758 22.1530 68.5925 118.5207 18.1678 13.0257 18.4031 3.9337 6.8837 24.3108 6.0007 7.9419 44.6369 6.5528 29.4219 4.0965 22.7050 2.7014 25.8333 19.5254 15.9060 12.3673 17.0040 8.7319 14.7606 0.9174 50.6056 76.4433 159.3449 43.0524 24.0687 9.0057 46.6125 26.6356 34.1496 30.7099 12.7996 10.9966 19.7254 19.4836 30.0988</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.12319999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15NO2/c1-7-3-4-8-9(11(7)14)5-12(2)6-10(8)13/h3-4,10,13-14H,5-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,13,10,7,5,12,6,8,4,9,3,1,2/CRV:3.3,4.3,7.3,8.3,9.3,11.3/rA:29OONCCC3CC3C3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s3;s6s7;s2s8;s6;s3;s9;s10s12;s12;s4;s5;s5;s7;s7;s10;s11;s11;s11;s13;s1;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
