<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283050</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-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="-2.99482"
                        y3="-1.24251"
                        z3="0.76436"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.24476"
                        y3="0.74683"
                        z3="-0.07615"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.12897"
                        y3="0.42049"
                        z3="0.5309"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.13553"
                        y3="1.30149"
                        z3="0.09297"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.22508"
                        y3="0.89932"
                        z3="0.99347"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.61643"
                        y3="-0.59533"
                        z3="-0.30515"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.37341"
                        y3="0.78463"
                        z3="-0.31964"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.37643"
                        y3="-0.96152"
                        z3="0.53677"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.60545"
                        y3="-1.47098"
                        z3="0.12357"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.91984"
                        y3="2.78221"
                        z3="0.06487"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.93569"
                        y3="-1.1315"
                        z3="-0.75896"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.01408"
                        y3="-0.42595"
                        z3="-0.14117"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.89078"
                        y3="-0.5454"
                        z3="-1.35734"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.55451"
                        y3="0.31293"
                        z3="1.88978"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.20954"
                        y3="1.96486"
                        z3="1.31017"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.15442"
                        y3="1.46345"
                        z3="-0.65409"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.41391"
                        y3="-1.6430"
                        z3="0.86833"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.77932"
                        y3="-2.54416"
                        z3="0.13556"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.7499"
                        y3="3.31872"
                        z3="-0.41425"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.00834"
                        y3="3.05228"
                        z3="-0.4838"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.82803"
                        y3="3.18659"
                        z3="1.08367"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.09353"
                        y3="1.30844"
                        z3="-0.90698"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.76325"
                        y3="-0.44505"
                        z3="-0.53616"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.1806"
                        y3="-2.09215"
                        z3="-0.28642"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.93348"
                        y3="-1.29667"
                        z3="-1.8466"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.56714"
                        y3="-1.4091"
                        z3="-1.2456"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.52187"
                        y3="0.33882"
                        z3="-1.51192"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.30678"
                        y3="-0.71255"
                        z3="-2.27108"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <formula concise="C11H15NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</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/C11H15NO/c1-8-4-5-11(9(2)6-8)7-12-10(3)13/h4-6,12H,7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,13,9,8,7,5,6,4,12,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:28O1NC3C3CC3C3C3C3CCC3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s4s6;s3;s6s8;s4;s6;s1s2;s12;s5;s5;s7;s8;s9;s10;s10;s10;s2;s11;s11;s11;s13;s13;s13;/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-9102.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=000283050.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000283050</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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="28">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="28">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="28">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 10 10 10 11 11 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">12 5 12 22 4 5 8 7 10 14 15 7 9 11 16 9 17 18 19 20 21 23 24 25 13 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2195 1.4856 1.4041 1.0142 1.4075 1.5089 1.404 1.4035 1.4966 1.1206 1.1117 1.4013 1.4045 1.4946 1.0875 1.3931 1.095 1.0872 1.0984 1.0976 1.1 1.098 1.0982 1.1001 1.504 1.1027 1.0973 1.0972</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">5 5 12 4 4 5 3 3 7 2 2 2 3 3 14 7 7 9 4 4 6 3 3 9 6 6 8 4 4 4 19 19 20 6 6 6 23 23 24 1 1 2 12 12 12 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">12 22 22 5 8 8 7 10 10 3 14 15 14 15 15 9 11 11 6 16 16 9 17 17 8 18 18 19 20 21 20 21 21 23 24 25 24 25 25 2 13 13 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">119.6789 115.508 120.4172 122.5821 119.4308 117.9862 119.4534 121.4702 119.0752 111.2626 108.6868 108.2451 110.0571 112.2681 106.1289 119.4916 120.213 120.291 120.8369 119.602 119.5611 120.9454 119.1214 119.9328 119.8394 120.2416 119.9189 112.4918 111.8701 110.9995 106.8186 106.7101 107.6511 112.2944 112.3326 110.6269 106.9451 107.2165 107.1286 121.0808 123.8129 115.0351 109.7435 112.6546 112.0393 107.019 106.95 108.1534</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">12 12 12 22 22 22 5 5 22 22 5 5 8 8 4 4 4 8 8 8 4 4 5 5 3 3 10 10 3 3 3 7 7 7 9 9 11 11 7 7 11 11 7 7 7 9 9 9 3 3 17 17 1 1 1 2 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">5 5 5 5 5 5 12 12 12 12 4 4 4 4 5 5 5 5 5 5 8 8 8 8 7 7 7 7 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">3 14 15 3 14 15 1 13 1 13 7 10 7 10 2 14 15 2 14 15 9 17 9 17 6 16 6 16 19 20 21 19 20 21 4 16 4 16 8 18 8 18 23 24 25 23 24 25 6 18 6 18 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">92.3272 -29.0117 -143.8639 -64.2512 174.4099 59.5576 10.1909 -172.7656 165.6082 -17.3483 179.8133 0.2111 -0.5396 179.8583 99.9575 -139.5075 -21.5336 -79.6945 40.8405 158.8144 0.4006 -179.3521 -179.9361 0.3112 0.2291 -179.7177 179.8408 -0.106 -173.0202 -52.7788 67.4898 7.3762 127.6176 -112.1139 0.2285 -179.8247 179.46 -0.5932 -0.372 179.7294 -179.6028 0.4985 32.5795 153.1753 -87.1657 -148.1952 -27.5994 92.0596 0.058 179.957 179.8088 -0.2923 5.793 124.9216 -112.8571 -171.1594 -52.0308 70.1905</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">144</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5886 NPrTT= 29721 LenC2= 5508 LenP2D= 18688.</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= 160 RedAO= T EigKep= 5.78D-04 NBF= 160</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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 23 out of a maximum of 144</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="78">0.00028 0.00074 0.00169 0.00239 0.00753 0.00838 0.01487 0.01537 0.01617 0.01844 0.02030 0.02057 0.02059 0.02115 0.02124 0.02366 0.03995 0.04975 0.06315 0.07074 0.07150 0.07163 0.07198 0.07248 0.07670 0.10298 0.13527 0.14787 0.15525 0.15991 0.15998 0.16002 0.16004 0.16013 0.16018 0.16072 0.16120 0.16144 0.16383 0.16449 0.22188 0.22689 0.22939 0.23628 0.24206 0.24704 0.25067 0.25252 0.26962 0.27970 0.31692 0.31944 0.32510 0.32662 0.33310 0.33360 0.33520 0.33673 0.33719 0.33845 0.33875 0.33889 0.33936 0.34042 0.34167 0.34556 0.34841 0.35127 0.35737 0.40238 0.41716 0.43535 0.44210 0.45400 0.45725 0.46293 0.49035 0.79881</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.52862193D-08.</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">0.00119539 0.00000120 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000115 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="134">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="134">2.39838 2.77857 2.62320 1.92974 2.69659 2.88656 2.67578 2.67784 2.87530 2.09435 2.09241 2.67796 2.67715 2.87109 2.07496 2.66569 2.07141 2.07302 2.08457 2.09324 2.09060 2.08668 2.08745 2.09315 2.88538 2.08591 2.08637 2.08523 2.13741 2.06167 2.08404 2.10571 2.07581 2.10112 2.07359 2.12240 2.08712 1.98042 1.83884 1.91374 1.93995 1.92333 1.86235 2.05599 2.11298 2.11413 2.13880 2.06933 2.07505 2.11809 2.07509 2.08991 2.10399 2.08828 2.09090 1.93354 1.95335 1.95324 1.87547 1.87835 1.86588 1.94740 1.94537 1.93961 1.88492 1.87231 1.87063 2.13512 2.13283 2.01524 1.90317 1.98447 1.90162 1.89975 1.86978 1.90168 2.22429 0.09821 -1.90007 -0.92982 -3.05591 1.22900 -0.01172 3.13013 -3.14064 0.00121 3.11626 -0.01208 0.01027 -3.11806 2.65795 -1.55655 0.50437 -0.51977 1.54892 -2.67335 -0.00965 3.11727 -3.11573 0.01119 0.00047 -3.13805 3.12908 -0.00944 3.09910 -1.09133 1.00276 -0.02914 2.06362 -2.12547 -0.01183 3.12668 3.11588 -0.02880 0.01248 -3.12355 -3.11522 0.03193 0.46104 2.56994 -1.62785 -2.69489 -0.58600 1.49940 -0.00197 3.13405 -3.12877 0.00726 1.05672 -3.10322 -0.97862 -2.08512 0.03812 2.16271</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="134">-0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="134">-0.00004 -0.00009 0.00008 -0.00001 -0.00008 0.00015 0.00003 0.00004 0.00001 -0.00004 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00000 0.00001 0.00005 -0.00004 0.00001 0.00003 -0.00005 0.00011 -0.00007 -0.00002 0.00004 -0.00004 0.00001 -0.00002 0.00001 0.00016 0.00011 -0.00005 -0.00025 -0.00003 0.00006 0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00006 -0.00006 -0.00004 0.00010 0.00002 -0.00006 0.00004 0.00002 0.00003 -0.00009 0.00004 0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00007 -0.00005 -0.00004 -0.00008 0.00008 0.00008 0.00004 -0.00007 -0.00100 -0.00086 -0.00096 -0.00160 -0.00146 -0.00156 -0.00016 -0.00010 0.00044 0.00050 -0.00038 -0.00030 -0.00005 0.00003 0.00064 0.00071 0.00061 0.00031 0.00038 0.00028 0.00007 0.00021 0.00039 0.00054 -0.00003 -0.00004 -0.00010 -0.00012 0.00174 0.00183 0.00174 0.00182 0.00191 0.00182 0.00009 0.00011 0.00005 0.00007 -0.00008 -0.00005 -0.00004 -0.00002 0.00138 0.00138 0.00141 0.00135 0.00134 0.00137 0.00000 -0.00003 -0.00015 -0.00017 -0.00230 -0.00228 -0.00236 -0.00236 -0.00233 -0.00242</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="134">-0.00001 0.00006 0.00000 0.00000 0.00002 -0.00007 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 -0.00002 -0.00003 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00006 0.00004 0.00007 0.00001 -0.00009 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00006 0.00000 0.00005 0.00111 0.00103 0.00109 0.00084 0.00076 0.00082 -0.00018 -0.00014 0.00009 0.00013 0.00003 0.00007 -0.00007 -0.00003 -0.00020 -0.00013 -0.00020 -0.00009 -0.00002 -0.00009 0.00012 0.00007 0.00001 -0.00004 0.00000 0.00002 -0.00004 -0.00002 0.00047 0.00050 0.00049 0.00051 0.00054 0.00053 0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00004 0.00000 0.00080 0.00080 0.00081 0.00077 0.00077 0.00078 -0.00009 -0.00004 -0.00004 0.00001 0.00021 0.00015 0.00022 0.00017 0.00010 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="134">-0.00005 -0.00004 0.00007 -0.00001 -0.00006 0.00008 0.00005 0.00004 0.00000 -0.00002 0.00002 -0.00004 0.00004 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00004 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00007 0.00008 -0.00001 -0.00002 0.00005 -0.00004 0.00000 -0.00001 0.00000 0.00008 0.00016 -0.00001 -0.00018 -0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00006 -0.00006 -0.00009 0.00015 0.00002 -0.00007 0.00005 0.00004 0.00006 -0.00011 0.00004 0.00003 -0.00005 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00003 0.00005 -0.00003 -0.00004 -0.00006 0.00008 0.00002 0.00003 -0.00003 0.00010 0.00017 0.00013 -0.00076 -0.00069 -0.00074 -0.00034 -0.00024 0.00053 0.00064 -0.00035 -0.00023 -0.00013 -0.00001 0.00045 0.00058 0.00042 0.00022 0.00036 0.00019 0.00018 0.00028 0.00040 0.00050 -0.00003 -0.00003 -0.00014 -0.00014 0.00221 0.00233 0.00223 0.00233 0.00245 0.00235 0.00012 0.00012 0.00005 0.00005 -0.00006 -0.00008 0.00000 -0.00002 0.00219 0.00218 0.00222 0.00212 0.00211 0.00215 -0.00009 -0.00007 -0.00018 -0.00016 -0.00208 -0.00213 -0.00214 -0.00218 -0.00223 -0.00224</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="134">2.39832 2.77853 2.62327 1.92973 2.69653 2.88664 2.67583 2.67788 2.87529 2.09433 2.09243 2.67792 2.67720 2.87111 2.07497 2.66566 2.07138 2.07302 2.08457 2.09323 2.09064 2.08669 2.08743 2.09316 2.88541 2.08589 2.08638 2.08524 2.13734 2.06174 2.08402 2.10569 2.07586 2.10108 2.07359 2.12239 2.08712 1.98050 1.83901 1.91373 1.93977 1.92331 1.86231 2.05601 2.11299 2.11410 2.13877 2.06930 2.07512 2.11802 2.07501 2.09007 2.10401 2.08821 2.09096 1.93357 1.95341 1.95312 1.87552 1.87838 1.86583 1.94739 1.94535 1.93962 1.88493 1.87228 1.87067 2.13510 2.13288 2.01521 1.90313 1.98441 1.90170 1.89976 1.86981 1.90166 2.22440 0.09838 -1.89994 -0.93058 -3.05660 1.22826 -0.01206 3.12989 -3.14010 0.00185 3.11591 -0.01231 0.01015 -3.11807 2.65840 -1.55597 0.50479 -0.51955 1.54927 -2.67315 -0.00947 3.11754 -3.11532 0.01169 0.00044 -3.13808 3.12893 -0.00959 3.10131 -1.08900 1.00499 -0.02680 2.06607 -2.12312 -0.01171 3.12680 3.11593 -0.02874 0.01242 -3.12364 -3.11522 0.03191 0.46323 2.57212 -1.62562 -2.69277 -0.58389 1.50156 -0.00206 3.13399 -3.12895 0.00710 1.05464 -3.10535 -0.98077 -2.08731 0.03589 2.16047</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">0.000032 0.000007 0.005005 0.001195</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">-5.925083e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 10 10 10 11 11 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">12 5 12 22 4 5 8 7 10 14 15 7 9 11 16 9 17 18 19 20 21 23 24 25 13 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2692 1.4704 1.3881 1.0212 1.427 1.5275 1.416 1.4171 1.5215 1.1083 1.1073 1.4171 1.4167 1.5193 1.098 1.4106 1.0961 1.097 1.1031 1.1077 1.1063 1.1042 1.1046 1.1076 1.5269 1.1038 1.1041 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">5 5 12 4 4 5 3 3 7 2 2 2 3 3 14 7 7 9 4 4 6 3 3 9 6 6 8 4 4 4 19 19 20 6 6 6 23 23 24 1 1 2 12 12 12 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">12 22 22 5 8 8 7 10 10 3 14 15 14 15 15 9 11 11 6 16 16 9 17 17 8 18 18 19 20 21 20 21 21 23 24 25 24 25 25 2 13 13 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">122.4648 118.1248 119.4065 120.6482 118.9349 120.3852 118.8081 121.6044 119.5832 113.4695 105.3579 109.6493 111.1511 110.1989 106.7046 117.7996 121.0646 121.1309 122.5442 118.5638 118.8918 121.3574 118.8941 119.7432 120.5497 119.6496 119.7999 110.7834 111.9186 111.9121 107.4568 107.6216 106.9069 111.5777 111.4613 111.1315 107.9982 107.2757 107.1794 122.3335 122.202 115.4645 109.0438 113.7015 108.9546 108.8474 107.1306 108.9584</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">12 12 12 22 22 22 5 5 22 22 5 5 8 8 4 4 4 8 8 8 4 4 5 5 3 3 10 10 3 3 3 7 7 7 9 9 11 11 7 7 11 11 7 7 7 9 9 9 3 3 17 17 1 1 1 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">5 5 5 5 5 5 12 12 12 12 4 4 4 4 5 5 5 5 5 5 8 8 8 8 7 7 7 7 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">3 14 15 3 14 15 1 13 1 13 7 10 7 10 2 14 15 2 14 15 9 17 9 17 6 16 6 16 19 20 21 19 20 21 4 16 4 16 8 18 8 18 23 24 25 23 24 25 6 18 6 18 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">127.4426 5.6268 -108.866 -53.275 -175.0907 70.4164 -0.6716 179.343 -179.9452 0.0694 178.5483 -0.692 0.5886 -178.6518 152.2893 -89.1837 28.8984 -29.7806 88.7464 -153.1715 -0.5528 178.6062 -178.5181 0.6409 0.0268 -179.797 179.2828 -0.541 177.5652 -62.5286 57.4542 -1.6693 118.2368 -121.7804 -0.678 179.1453 178.5268 -1.6499 0.7152 -178.9665 -178.4891 1.8293 26.4158 147.2464 -93.2687 -154.406 -33.5754 85.9095 -0.1131 179.5681 -179.2651 0.4161 60.5457 -177.8015 -56.0711 -119.4688 2.184</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.994822"
                                 y3="-1.242514"
                                 z3="0.764362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.244755"
                                 y3="0.746831"
                                 z3="-0.076149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.128965"
                                 y3="0.420493"
                                 z3="0.530902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.135528"
                                 y3="1.301493"
                                 z3="0.092969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.225085"
                                 y3="0.899318"
                                 z3="0.993468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.616429"
                                 y3="-0.595334"
                                 z3="-0.305145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.373411"
                                 y3="0.78463"
                                 z3="-0.31964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.376431"
                                 y3="-0.961524"
                                 z3="0.53677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.605449"
                                 y3="-1.470976"
                                 z3="0.123567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.919837"
                                 y3="2.782213"
                                 z3="0.064865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.935691"
                                 y3="-1.131502"
                                 z3="-0.758964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.014079"
                                 y3="-0.425951"
                                 z3="-0.14117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.890782"
                                 y3="-0.545399"
                                 z3="-1.357343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.55451"
                                 y3="0.31293"
                                 z3="1.889778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.209538"
                                 y3="1.964863"
                                 z3="1.31017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.154416"
                                 y3="1.463454"
                                 z3="-0.654089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.413906"
                                 y3="-1.642997"
                                 z3="0.868329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.779318"
                                 y3="-2.544162"
                                 z3="0.135558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.749903"
                                 y3="3.31872"
                                 z3="-0.414246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.008344"
                                 y3="3.052285"
                                 z3="-0.483803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.828028"
                                 y3="3.186586"
                                 z3="1.083667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.093531"
                                 y3="1.30844"
                                 z3="-0.906977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.76325"
                                 y3="-0.44505"
                                 z3="-0.536158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.180603"
                                 y3="-2.092148"
                                 z3="-0.286417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.933483"
                                 y3="-1.296672"
                                 z3="-1.8466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.567137"
                                 y3="-1.4091"
                                 z3="-1.2456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.521866"
                                 y3="0.338824"
                                 z3="-1.51192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.306776"
                                 y3="-0.712547"
                                 z3="-2.271083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO/c1-8-4-5-11(9(2)6-8)7-12-10(3)13/h4-6,12H,7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,13,9,8,7,5,6,4,12,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:28O1NC3C3CC3C3C3C3CCC3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s4s6;s3;s6s8;s4;s6;s1s2;s12;s5;s5;s7;s8;s9;s10;s10;s10;s2;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.286166 0.000000 3.546568 2.471751 0.000000 4.897196 3.429659 1.407521 0.000000 2.787813 1.485618 1.508871 2.558347 0.000000 5.748811 5.048263 2.813957 2.439163 4.321760 0.000000 5.839717 4.624735 2.427665 1.403477 3.832307 1.401274 0.000000 3.390590 3.188222 1.404010 2.427845 2.497230 2.420848 2.787547 0.000000 4.650302 4.447766 2.433841 2.812178 3.793013 1.404501 2.423625 1.393113 0.000000 5.657939 3.765277 2.533849 1.496611 3.001381 3.797783 2.500212 3.812289 4.308495 0.000000 7.096820 6.495559 4.308550 3.806070 5.816258 1.494617 2.511033 3.791589 2.514783 5.009115 0.000000 1.219481 1.404103 3.323684 4.500902 2.498848 5.635441 5.524709 3.498857 4.743649 5.080400 7.012758 0.000000 2.406314 2.453716 4.544973 5.547811 3.836595 6.591920 6.487366 4.687209 5.767005 6.019778 7.871166 1.503979 0.000000 2.400097 2.128280 2.166149 3.382615 1.120600 4.799934 4.531290 2.680186 4.035736 3.943356 6.264545 2.607880 4.091294 0.000000 3.711120 2.115929 2.187219 2.724146 1.111723 4.878717 4.109350 3.417190 4.597518 2.598670 6.351549 3.328475 4.539395 1.784330 0.000000 6.866396 5.477099 3.412525 2.158758 4.713038 2.156339 1.087487 3.875031 3.408068 2.692464 2.712045 6.471728 7.359679 5.474390 4.811842 0.000000 2.613871 3.155206 2.160221 3.416424 2.671523 3.414318 3.882497 1.094975 2.159180 4.691152 4.672120 3.043220 4.271651 2.483946 3.720875 4.969982 0.000000 4.988196 5.202751 3.416012 3.899403 4.649731 2.166311 3.411892 2.152628 1.087245 5.395737 2.728685 5.247862 6.194662 4.728073 5.535728 4.309921 2.481790 0.000000 6.686284 4.763005 3.452603 2.168854 4.084816 4.010310 2.611384 4.594708 4.821960 1.098361 4.970008 6.065695 6.902041 5.026176 3.683046 2.339272 5.562886 5.888679 0.000000 5.387228 3.249270 2.823208 2.160667 2.887723 4.487666 3.280663 4.157850 4.835239 1.097632 5.744897 4.620667 5.376764 3.947210 2.425709 3.528619 4.904307 5.902557 1.763194 0.000000 5.859442 4.091402 2.906116 2.151654 3.074899 4.407958 3.182275 4.208308 4.818616 1.099956 5.630164 5.414096 6.492566 3.818927 2.386543 3.376546 4.991357 5.886029 1.763819 1.773945 0.000000 3.180105 1.014174 2.792031 3.380349 2.129148 5.115690 4.535737 3.652103 4.740214 3.492402 6.505901 2.107601 2.621004 3.017188 2.475495 5.256323 3.831949 5.561329 4.365317 2.763684 4.003199 0.000000 7.906642 7.123505 4.833671 4.075117 6.325127 2.164438 2.696354 4.545558 3.385184 5.054531 1.098050 7.787376 8.693485 6.809830 6.700060 2.498928 5.496417 3.709626 4.822975 5.902815 5.594514 7.087149 0.000000 7.301557 7.027748 4.837060 4.575283 6.309393 2.165050 3.397484 4.053106 2.680552 5.874980 1.098236 7.386525 8.287736 6.588759 6.932680 3.718944 4.758643 2.479627 5.933139 6.626605 6.401712 7.163369 1.764874 0.000000 7.404152 6.743962 4.803699 4.282633 6.284837 2.145365 3.016165 4.294810 3.054780 5.419692 1.100108 7.206613 7.875462 6.831501 6.859553 3.106014 5.137175 3.182076 5.302971 6.014762 6.191116 6.632827 1.769472 1.768621 0.000000 2.557317 3.377738 5.343851 6.454415 4.638052 7.290425 7.337647 5.274091 6.322916 7.027895 8.521265 2.144373 1.102689 4.676741 5.402690 8.259772 4.666126 6.593440 7.934004 6.435784 7.460135 3.690314 9.406850 8.826638 8.522581 0.000000 3.164483 2.722709 5.080356 5.958902 4.178503 7.299604 7.011784 5.466384 6.595012 6.169970 8.617370 2.176524 1.097275 4.514136 4.645397 7.805509 5.144758 7.122550 7.029919 5.379842 6.593041 2.683826 9.369095 9.118358 8.618572 1.768676 0.000000 3.097113 2.841726 4.575939 5.420255 4.193905 6.242036 6.189846 4.638108 5.517202 5.961062 7.410490 2.168949 1.097234 4.629774 4.938857 7.006900 4.369250 5.917355 6.728221 5.325256 6.599560 2.723442 8.258743 7.867849 7.276176 1.767855 1.777119 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3874446 0.4470634 0.3784721</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="160">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="160">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="160">1.13242 0.85927 0.96837 0.84196 1.17190 1.12758 1.11781 0.40965 0.32056 0.29494 1.15924 0.83111 0.83094 0.69959 1.06013 1.03769 0.99476 0.30593 0.21065 0.19259 1.17434 0.81390 0.75201 0.39319 0.88550 0.92189 0.80400 -0.12293 -0.13008 0.16718 1.17436 0.81389 0.75571 0.38092 0.91170 0.90208 0.78484 -0.10923 -0.09406 0.16105 1.17426 0.81419 0.72210 0.74823 0.83661 0.96012 0.85639 0.06627 0.26861 0.15092 1.17439 0.81401 0.76030 0.35598 0.89378 0.92561 0.77380 -0.11349 -0.23845 0.16471 1.17434 0.81394 0.74944 0.55003 0.91101 0.92616 0.80047 0.22765 0.19615 0.25397 1.17437 0.81397 0.75423 0.54167 0.92336 0.93142 0.77293 0.12764 0.08735 0.23110 1.17435 0.81402 0.74996 0.54651 0.90707 0.93676 0.79115 0.09697 0.19984 0.22746 1.17416 0.81427 0.72380 0.72493 0.93319 0.88932 0.92666 0.25632 0.16328 0.24452 1.17416 0.81430 0.72471 0.72089 0.89419 0.93070 0.92504 0.17151 0.24206 0.22790 1.17453 0.81421 0.79743 0.20585 0.81052 0.81529 0.87449 0.10474 0.08285 0.07292 1.17416 0.81430 0.72616 0.71069 0.91244 0.94389 0.89964 0.20065 0.24416 0.17884 0.50014 0.23737 0.51408 0.25461 0.52171 0.23529 0.51397 0.21126 0.52041 0.24057 0.51407 0.24924 0.51460 0.26933 0.51099 0.24922 0.50257 0.20960 0.51310 0.26197 0.51294 0.26041 0.51020 0.25559 0.50461 0.23638 0.50856 0.25187 0.50828 0.25245</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1762 2.6065 -2.6304</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8854</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.0889 -74.6627 -78.3228</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.1299 6.2335 1.8664</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.2693 1.6954 -1.9647 -6.1299 6.2335 1.8664</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">20.1070 -11.6299 4.3490 16.1919 6.8050 -35.0623 -5.8750 -1.7650 -1.3004 -6.6867</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2796.2050 -862.2869 -315.7583 -46.9223 94.2994 -35.0851 -31.4397 17.7797 -23.3060 -631.6045 -541.1735 -200.3249 9.0479 20.7685 -13.1528</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.605121"
                                 y3="-0.192322"
                                 z3="1.362447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.27143"
                                 y3="0.321838"
                                 z3="-0.475804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.172824"
                                 y3="0.504696"
                                 z3="0.049892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.302259"
                                 y3="1.361484"
                                 z3="0.21282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.241209"
                                 y3="1.023494"
                                 z3="0.304109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.817622"
                                 y3="-0.518447"
                                 z3="-0.375687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.598461"
                                 y3="0.831151"
                                 z3="-0.003163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.385505"
                                 y3="-0.848314"
                                 z3="-0.309394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.684563"
                                 y3="-1.356737"
                                 z3="-0.51871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.145668"
                                 y3="2.817116"
                                 z3="0.62719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.220323"
                                 y3="-1.043376"
                                 z3="-0.631035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.397618"
                                 y3="-0.238547"
                                 z3="0.111212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.371246"
                                 y3="-0.915561"
                                 z3="-0.850586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.532476"
                                 y3="0.887337"
                                 z3="1.36473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.292855"
                                 y3="2.109949"
                                 z3="0.096831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
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                                 y3="1.493085"
                                 z3="0.126608">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-1.511638"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="1.820282"
                                 y3="-2.411098"
                                 z3="-0.789441">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
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                                 x3="2.130995"
                                 y3="3.299751"
                                 z3="0.741391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.574435"
                                 y3="3.400885"
                                 z3="-0.121074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.610222"
                                 y3="2.916948"
                                 z3="1.590116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.149776"
                                 y3="0.259314"
                                 z3="-1.487777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.977593"
                                 y3="-0.468213"
                                 z3="-0.069756">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.31366"
                                 y3="-2.105026"
                                 z3="-0.340534">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.48349"
                                 y3="-0.973623"
                                 z3="-1.704705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-5.350805"
                                 y3="-0.410883"
                                 z3="-0.785995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.034391"
                                 y3="-0.907265"
                                 z3="-1.901972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.522422"
                                 y3="-1.960794"
                                 z3="-0.530814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO/c1-8-4-5-11(9(2)6-8)7-12-10(3)13/h4-6,12H,7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,13,9,8,7,5,6,4,12,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:28O1NC3C3CC3C3C3C3CCC3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s4s6;s3;s6s8;s4;s6;s1s2;s12;s5;s5;s7;s8;s9;s10;s10;s10;s2;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.328575 0.000000 4.059742 2.506824 0.000000 5.274309 3.785012 1.426974 0.000000 2.861183 1.470354 1.527504 2.567450 0.000000 6.661763 5.158929 2.867559 2.485318 4.394748 0.000000 6.434036 4.919209 2.448081 1.417054 3.856744 1.417116 0.000000 4.376126 2.907963 1.415964 2.448745 2.554652 2.455280 2.794915 0.000000 5.733705 4.297596 2.464467 2.840778 3.860398 1.416689 2.426489 1.410624 0.000000 5.671624 4.372592 2.574293 1.521541 3.003106 3.863570 2.540081 3.858809 4.361714 0.000000 8.120089 6.635568 4.386620 3.874344 5.913948 1.519317 2.557051 3.853224 2.557517 5.093136 0.000000 1.269167 1.388135 3.647496 4.965810 2.506004 6.240562 6.091822 3.854964 5.241728 5.499523 7.696214 0.000000 2.451028 2.465938 4.845262 6.205194 3.858806 7.215473 7.235050 4.787911 6.080921 6.822979 8.595325 1.526877 0.000000 2.336991 2.062379 2.187067 3.096358 1.108283 4.891690 4.351888 3.081205 4.351156 3.382376 6.387913 2.513499 4.026994 0.000000 3.499831 2.117277 2.174225 2.703381 1.107256 4.901811 4.097274 3.425380 4.611054 2.593792 6.392838 3.153676 4.419028 1.777574 0.000000 7.372422 5.885559 3.438071 2.168321 4.732775 2.171977 1.098023 3.892905 3.421608 2.717042 2.752885 7.077603 8.255975 5.183946 4.797636 0.000000 3.827260 2.563385 2.169424 3.438810 2.741742 3.445204 3.890945 1.096141 2.173846 4.739625 4.729789 3.224943 3.959915 3.164881 3.746133 4.988892 0.000000 6.244085 4.930458 3.452601 3.937671 4.729166 2.178993 3.425781 2.175161 1.096992 5.458587 2.766939 5.723429 6.369882 5.173115 5.560303 4.334334 2.499619 0.000000 6.744132 5.452603 3.482088 2.173262 4.091983 4.037072 2.620472 4.621398 4.844588 1.103109 5.011147 6.594107 7.910903 4.430499 3.681553 2.328349 5.594859 5.920624 0.000000 5.707947 4.207768 2.928896 2.190974 3.021478 4.523038 3.273242 4.257563 4.901578 1.107697 5.770963 5.392275 6.604821 3.600640 2.280519 3.472122 5.033051 5.981471 1.782401 0.000000 5.242949 4.393921 2.895266 2.189824 2.943940 4.531989 3.292747 4.223249 4.885257 1.106298 5.800906 5.311035 6.742416 2.959945 2.550068 3.509734 4.981069 5.959414 1.783150 1.778664 0.000000 3.231993 1.021175 2.796267 4.002918 2.149493 5.149437 5.007677 3.007171 4.272338 4.677113 6.558138 2.088478 2.592542 2.985342 2.582663 5.970982 2.660531 4.835302 5.704249 4.377062 4.914675 0.000000 8.705763 7.303245 4.903741 4.115304 6.406128 2.182108 2.711651 4.614020 3.440216 5.095368 1.104221 8.380314 9.392051 6.802666 6.781828 2.484672 5.568059 3.776422 4.791516 5.861770 5.769612 7.303388 0.000000 8.322601 7.019357 4.910154 4.625087 6.407790 2.180964 3.417143 4.124403 2.739313 5.932971 1.104629 7.946800 8.780808 6.785239 7.027824 3.726269 4.831884 2.551888 5.928423 6.659206 6.531699 6.977269 1.786977 0.000000 8.685821 6.986942 4.883225 4.387466 6.387174 2.179127 3.115412 4.330829 3.063879 5.563138 1.107650 8.120946 8.896025 7.005459 6.791179 3.236658 5.158336 3.161759 5.457045 6.076588 6.402702 6.750364 1.781189 1.780414 0.000000 2.776865 3.180511 5.661048 6.957167 4.487152 8.179432 8.083705 5.772672 7.103695 7.390617 9.593255 2.156297 1.103815 4.570626 4.858079 9.064986 5.006548 7.444821 8.489938 7.076733 7.228707 3.344883 10.353362 9.821937 9.893132 0.000000 3.369250 2.579279 4.848099 6.172471 4.049257 7.030704 7.114933 4.698431 5.901006 6.862993 8.353090 2.214852 1.104062 4.489043 4.540354 8.131153 3.900209 6.146254 7.918228 6.555381 6.956415 2.254825 9.206826 8.576869 8.520423 1.795758 0.000000 2.748340 3.206306 5.334903 6.746661 4.513250 7.482023 7.666834 5.037300 6.236321 7.503108 8.791319 2.154881 1.103458 4.543645 5.234023 8.726869 4.067927 6.363926 8.576701 7.409010 7.391532 3.387345 9.627599 8.839308 9.135589 1.775826 1.796711 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5550707 0.3782585 0.3220790</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= 157 158 158 158 159 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5886 NPrTT= 29721 LenC2= 5433 LenP2D= 18296.</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= 160 RedAO= T EigKep= 5.92D-04 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28.</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">-557.107810323580</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.118519552373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010709228793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.295380923566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176861371193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.841804080686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.453576842880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.378805342892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.537001262207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.417594716606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038789373714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.418998489978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001403773372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.419036191859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037701880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.419041054381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004862523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.419042761338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001706957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.419040880973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001880366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.419041094052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.419041068630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.419041113367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.419041115808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.419041115901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.419041115920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.419041115907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-557.419041116</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.551590053328e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.830916670387e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.516966384290e+02</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=85137526.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97326 IEndB=       97326 NGot=   939524096 MDV=   856473131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856473131 LenY=   856447090</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=  12880 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.62757958e-01 1.02545995e+00 -1.03486930e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">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">-0.000662384 -0.049333110 0.049304311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000926702 -0.008022550 0.008689791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003800887 -0.001197099 0.005859789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003850492 0.005068998 -0.002966256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008403498 0.006642408 0.011231837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007224112 -0.004022785 -0.000277355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002152524 -0.001496138 0.000504666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008225410 -0.008234387 0.003400088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000717729 -0.002956070 -0.000736235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000668160 0.010743436 0.001065566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010339039 -0.004439671 -0.003307683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004415144 0.051536566 -0.035162791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011846833 -0.006890171 -0.009758557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000449458 0.003391252 -0.012011606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000322653 -0.003847371 -0.002798301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004618592 0.003997480 -0.001714973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000982801 0.000432603 0.001039300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002098763 -0.005822871 0.000138006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003460768 -0.000290490 -0.001753075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005145088 0.002989181 -0.001577922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002038256 0.003309611 0.003767539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003219551 0.003630457 -0.007020567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002815100 0.003660438 0.000226574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000326623 -0.003960994 0.001502406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001383779 -0.001205191 -0.005103760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001870830 -0.000056720 0.002004068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000494551 0.005721852 -0.000223901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004372322 0.000651335 -0.004320958</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051536566</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011228425</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-557.429229138216</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.429287504424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058366208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.429198069727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000089434697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.429195799501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002270227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.429198519557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002720057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.429198528792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.429198553073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.429198555211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.429198555315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.429198555322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-557.429198555</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.545564746504e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.789516685672e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.312594144502e+02</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=85137526.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97326 IEndB=       97326 NGot=   939524096 MDV=   856473131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856473131 LenY=   856447090</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=  12880 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="160">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="160">O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="160">-18.725422 -14.026750 -9.998729 -9.934460 -9.914503 -9.912084 -9.911255 -9.902261 -9.900294 -9.898625 -9.897894 -9.894904 -9.891342 -0.939512 -0.842866 -0.779232 -0.716247 -0.693022 -0.676245 -0.640182 -0.621882 -0.591490 -0.541768 -0.530582 -0.508107 -0.460995 -0.440033 -0.422340 -0.407195 -0.397531 -0.392983 -0.382876 -0.369792 -0.364942 -0.362790 -0.357549 -0.352728 -0.345107 -0.333134 -0.329737 -0.311779 -0.298235 -0.294163 -0.291205 -0.221793 -0.215102 -0.206882 -0.194567 -0.033337 -0.032856 -0.016040 0.054162 0.082349 0.087468 0.094818 0.104220 0.109666 0.125193 0.129895 0.134891 0.139235 0.148042 0.152482 0.156524 0.158750 0.164932 0.166253 0.174620 0.177564 0.187920 0.196051 0.206514 0.223914 0.236524 0.243109 0.249091 0.257655 0.260296 0.261314 0.266214 0.278666 0.301331 0.308156 0.314925 0.325674 0.334832 0.348600 0.367668 0.369373 0.377799 0.382278 0.387304 0.391611 0.399320 0.406726 0.413571 0.425984 0.439749 0.448124 0.453457 0.470543 0.484536 0.495845 0.504294 0.522817 0.553184 0.569348 0.587387 0.623659 0.637904 0.638636 0.652721 0.707579 0.742222 0.763571 0.777778 0.785633 0.798750 0.825440 0.832793 0.880881 0.893398 0.896177 0.942677 0.964901 0.969541 0.994028 1.017918 1.039239 1.059761 1.068765 1.075407 1.093839 1.095716 1.110904 1.122144 1.156675 1.170865 1.201940 1.226525 1.245770 1.283772 1.319293 1.354129 1.437974 1.465393 1.664471 22.316952 22.403293 22.539759 22.592110 22.607136 22.616397 22.635916 22.646505 22.690881 22.725177 22.805207 31.473388 41.549622</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="160">29.117957 22.045944 15.959142 15.957270 15.955583 15.956368 15.954847 15.955369 15.954336 15.954836 15.954098 15.955867 15.956146 2.443038 2.093382 1.502143 1.513935 1.520209 1.490309 1.477577 1.469897 1.570437 1.463712 1.535138 1.493667 1.283115 1.117795 1.408672 1.327533 1.110906 1.318033 0.959184 0.985036 1.139752 1.172953 1.150711 1.286021 1.240646 2.106642 1.252738 1.438009 1.087721 1.487571 1.448232 1.520465 1.407641 1.700909 2.076745 1.377031 1.455520 2.096143 1.237232 1.179234 1.471681 1.129972 1.108976 1.222717 1.090557 1.373482 1.155418 1.199219 1.112152 1.141206 1.024089 1.192091 1.157661 1.049607 0.964067 1.233544 1.179776 1.165255 1.207959 1.281277 1.423915 1.844632 1.269134 1.329514 1.356895 1.189501 1.249545 1.195622 1.525063 1.664703 1.857858 1.660760 1.486169 1.730814 2.134539 2.201105 1.454830 1.490552 2.153398 2.294435 1.908994 2.086408 2.338398 1.753865 1.711320 2.314053 1.650342 1.879989 2.134460 1.877980 3.238698 2.027924 2.199226 1.900153 2.174100 2.770139 2.552773 3.142168 2.188569 2.294208 2.212078 2.355244 2.257987 2.637239 2.443899 2.943368 2.622083 3.065792 2.962782 3.049334 2.964815 2.938820 2.837813 2.982511 2.917528 2.803256 2.629167 2.631624 2.649215 2.765952 2.666608 2.698423 2.742357 2.629468 2.737787 2.727293 2.779407 2.707396 2.705904 2.778930 2.736616 3.005380 3.304718 5.083038 57.411152 57.406174 57.415788 57.408312 57.386197 57.400043 57.395460 57.390112 57.391211 57.396614 57.384610 80.074278 105.847080</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.545564746504D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3167S</scalar>
               </property>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="160">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="160">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="160">1.13252 0.85922 0.97247 0.85859 1.23258 1.11076 1.03493 0.43706 0.40903 0.22588 1.15919 0.83116 0.82809 0.69421 1.01120 1.11758 0.97556 0.20406 0.39601 0.16192 1.17438 0.81393 0.75044 0.44014 0.88900 0.90778 0.79069 -0.12701 -0.15765 0.21065 1.17440 0.81392 0.75355 0.41437 0.91848 0.88449 0.77190 -0.13564 -0.07497 0.18737 1.17424 0.81419 0.72560 0.69513 0.83280 0.90712 0.92157 0.05030 0.16716 0.18866 1.17443 0.81405 0.75853 0.38245 0.90103 0.90536 0.76453 -0.14858 -0.19882 0.18303 1.17439 0.81396 0.74976 0.56307 0.92053 0.90920 0.78546 0.21670 0.19363 0.25832 1.17438 0.81400 0.75016 0.54900 0.93466 0.91021 0.77155 0.14582 0.08728 0.24920 1.17438 0.81405 0.74977 0.55621 0.91265 0.92206 0.78002 0.05055 0.19617 0.24966 1.17419 0.81429 0.72227 0.73625 0.93574 0.87732 0.91796 0.27074 0.16522 0.22004 1.17420 0.81432 0.72356 0.72920 0.88070 0.92607 0.92348 0.16733 0.23976 0.23250 1.17459 0.81423 0.79601 0.22364 0.83412 0.76412 0.86943 0.09743 0.13522 0.03576 1.17420 0.81433 0.72662 0.71057 0.91288 0.92537 0.89730 0.20779 0.22841 0.17971 0.50109 0.22490 0.51468 0.25477 0.51724 0.24989 0.51523 0.23844 0.51637 0.25372 0.51203 0.25587 0.50842 0.26577 0.50867 0.25510 0.49611 0.20311 0.51054 0.26505 0.50985 0.26520 0.50721 0.25932 0.50401 0.24213 0.51089 0.28003 0.50410 0.24160</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">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="28">-0.273040 -0.378962 0.307647 0.292147 -0.476789 0.464004 -0.585011 -0.386255 -0.405538 -0.834016 -0.811122 0.255445 -0.777192 0.274014 0.230548 0.232878 0.246329 0.229912 0.232105 0.225809 0.236225 0.300787 0.224418 0.224951 0.233475 0.253854 0.209078 0.254297</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">6.99688680e-01 2.43266754e-01 -1.41452879e+00</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">1.7784 0.6183 -3.5954</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0586</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.9126 -71.8122 -82.6109</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8076 12.7778 3.2691</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.4674 5.6331 -5.1657 0.8076 12.7778 3.2691</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">48.1539 -33.8520 5.6333 5.9674 -18.2595 -47.3170 9.8669 -8.6089 5.2623 0.4738</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3422.5240 -799.6343 -282.6061 -17.6122 235.0542 -43.5024 -96.9660 92.1853 -101.1637 -690.8524 -698.2210 -190.1217 -10.2377 21.3779 -25.5403</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">-557.4291986</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.247E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.388E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.347486,4.1880412,-3.8405552,0.6004284,9.4999585,2.4304719</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H15N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6996887 0.2432668 -1.4145288</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.60512127"
                        y3="-0.19232219"
                        z3="1.36244678">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000009220 0.000010531 -0.000030652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000027693 -0.000001112 -0.000029289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000024871 0.000021137 -0.000005456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000020489 -0.000003363 0.000000688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000034933 -0.000007742 0.000017268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002103 0.000022477 0.000006886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000016691 -0.000017256 -0.000008704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008913 -0.000053982 -0.000002240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000021011 0.000005864 0.000016010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007596 0.000000595 -0.000008237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000609 -0.000013193 -0.000002388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013521 -0.000008944 0.000050087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004564 -0.000026369 0.000009051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000013769 0.000008771 -0.000001226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000066 0.000005795 -0.000000398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000679 0.000002960 -0.000000481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006063 0.000020158 -0.000004893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005473 -0.000002466 0.000002551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001506 0.000001651 -0.000006653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004841 -0.000000108 -0.000000011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000055 -0.000002536 0.000003598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005450 0.000007646 0.000001653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001488 -0.000003592 0.000006328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004552 -0.000002076 -0.000002819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003001 0.000004909 0.000001165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003119 0.000010409 -0.000006758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001027 0.000008803 -0.000003359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001458 0.000011034 -0.000001721</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.27142959"
                        y3="0.32183778"
                        z3="-0.47580412"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.1728239"
                        y3="0.50469616"
                        z3="0.04989188"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.30225886"
                        y3="1.36148414"
                        z3="0.21281979"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.24120939"
                        y3="1.02349391"
                        z3="0.30410901"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.81762164"
                        y3="-0.5184465"
                        z3="-0.37568702"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.59846058"
                        y3="0.83115074"
                        z3="-0.00316327"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.38550504"
                        y3="-0.84831352"
                        z3="-0.309394"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.68456312"
                        y3="-1.35673727"
                        z3="-0.51870997"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.14566757"
                        y3="2.81711596"
                        z3="0.62719037"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.22032314"
                        y3="-1.04337551"
                        z3="-0.63103547"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.39761801"
                        y3="-0.23854744"
                        z3="0.11121161"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.37124633"
                        y3="-0.9155612"
                        z3="-0.85058598"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.5324761"
                        y3="0.88733661"
                        z3="1.36472983"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.29285463"
                        y3="2.10994916"
                        z3="0.0968309"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.4648653"
                        y3="1.49308528"
                        z3="0.12660778"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.48111976"
                        y3="-1.51163828"
                        z3="-0.4117956"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.82028227"
                        y3="-2.41109823"
                        z3="-0.78944121"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.13099539"
                        y3="3.29975086"
                        z3="0.74139076"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.57443491"
                        y3="3.40088479"
                        z3="-0.12107363"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.610222"
                        y3="2.91694769"
                        z3="1.59011621"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.14977637"
                        y3="0.25931413"
                        z3="-1.48777722"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.97759348"
                        y3="-0.46821254"
                        z3="-0.06975646"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.31366025"
                        y3="-2.10502607"
                        z3="-0.34053424"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.48349044"
                        y3="-0.97362339"
                        z3="-1.70470454"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.35080476"
                        y3="-0.41088262"
                        z3="-0.78599487"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.03439064"
                        y3="-0.90726468"
                        z3="-1.90197189"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.52242205"
                        y3="-1.96079375"
                        z3="-0.5308144"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15NO/c1-8-4-5-11(9(2)6-8)7-12-10(3)13/h4-6,12H,7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,13,9,8,7,5,6,4,12,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:28O1NC3C3CC3C3C3C3CCC3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s4s6;s3;s6s8;s4;s6;s1s2;s12;s5;s5;s7;s8;s9;s10;s10;s10;s2;s11;s11;s11;s13;s13;s13;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283050</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H15NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.60512"
                        y3="-0.19232"
                        z3="1.36245"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.27143"
                        y3="0.32184"
                        z3="-0.4758"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.17282"
                        y3="0.5047"
                        z3="0.04989"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.30226"
                        y3="1.36148"
                        z3="0.21282"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.24121"
                        y3="1.02349"
                        z3="0.30411"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.81762"
                        y3="-0.51845"
                        z3="-0.37569"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.59846"
                        y3="0.83115"
                        z3="-0.00316"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.38551"
                        y3="-0.84831"
                        z3="-0.30939"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.68456"
                        y3="-1.35674"
                        z3="-0.51871"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.14567"
                        y3="2.81712"
                        z3="0.62719"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.22032"
                        y3="-1.04338"
                        z3="-0.63104"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.39762"
                        y3="-0.23855"
                        z3="0.11121"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.37125"
                        y3="-0.91556"
                        z3="-0.85059"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.53248"
                        y3="0.88734"
                        z3="1.36473"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.29286"
                        y3="2.10995"
                        z3="0.09683"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.46487"
                        y3="1.49309"
                        z3="0.12661"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.48112"
                        y3="-1.51164"
                        z3="-0.4118"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.82028"
                        y3="-2.4111"
                        z3="-0.78944"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.13099"
                        y3="3.29975"
                        z3="0.74139"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.57444"
                        y3="3.40089"
                        z3="-0.12107"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.61022"
                        y3="2.91695"
                        z3="1.59012"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.14978"
                        y3="0.25931"
                        z3="-1.48778"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.97759"
                        y3="-0.46821"
                        z3="-0.06976"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.31366"
                        y3="-2.10503"
                        z3="-0.34053"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.48349"
                        y3="-0.97362"
                        z3="-1.70471"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.35081"
                        y3="-0.41088"
                        z3="-0.7860"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.03439"
                        y3="-0.90727"
                        z3="-1.90197"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.52242"
                        y3="-1.96079"
                        z3="-0.53081"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <formula concise="C11H15NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</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/C11H15NO/c1-8-4-5-11(9(2)6-8)7-12-10(3)13/h4-6,12H,7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,13,9,8,7,5,6,4,12,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:28O1NC3C3CC3C3C3C3CCC3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s4s6;s3;s6s8;s4;s6;s1s2;s12;s5;s5;s7;s8;s9;s10;s10;s10;s2;s11;s11;s11;s13;s13;s13;/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-10133.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=000283050-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000283050</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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="28">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="28">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="28">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">0.000229 0.000048 0.104390 0.032678</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.402953e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">746.2715913159</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.605121"
                                 y3="-0.192322"
                                 z3="1.362447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.27143"
                                 y3="0.321838"
                                 z3="-0.475804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.172824"
                                 y3="0.504696"
                                 z3="0.049892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.302259"
                                 y3="1.361484"
                                 z3="0.21282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.241209"
                                 y3="1.023494"
                                 z3="0.304109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.817622"
                                 y3="-0.518447"
                                 z3="-0.375687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.598461"
                                 y3="0.831151"
                                 z3="-0.003163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.385505"
                                 y3="-0.848314"
                                 z3="-0.309394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.684563"
                                 y3="-1.356737"
                                 z3="-0.51871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.145668"
                                 y3="2.817116"
                                 z3="0.62719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.220323"
                                 y3="-1.043376"
                                 z3="-0.631035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.397618"
                                 y3="-0.238547"
                                 z3="0.111212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.371246"
                                 y3="-0.915561"
                                 z3="-0.850586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.532476"
                                 y3="0.887337"
                                 z3="1.36473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.292855"
                                 y3="2.109949"
                                 z3="0.096831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.464865"
                                 y3="1.493085"
                                 z3="0.126608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.48112"
                                 y3="-1.511638"
                                 z3="-0.411796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.820282"
                                 y3="-2.411098"
                                 z3="-0.789441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.130995"
                                 y3="3.299751"
                                 z3="0.741391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.574435"
                                 y3="3.400885"
                                 z3="-0.121074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.610222"
                                 y3="2.916948"
                                 z3="1.590116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.149776"
                                 y3="0.259314"
                                 z3="-1.487777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.977593"
                                 y3="-0.468213"
                                 z3="-0.069756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.31366"
                                 y3="-2.105026"
                                 z3="-0.340534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.48349"
                                 y3="-0.973623"
                                 z3="-1.704705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.350805"
                                 y3="-0.410883"
                                 z3="-0.785995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.034391"
                                 y3="-0.907265"
                                 z3="-1.901972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.522422"
                                 y3="-1.960794"
                                 z3="-0.530814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO/c1-8-4-5-11(9(2)6-8)7-12-10(3)13/h4-6,12H,7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,13,9,8,7,5,6,4,12,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:28O1NC3C3CC3C3C3C3CCC3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s4s6;s3;s6s8;s4;s6;s1s2;s12;s5;s5;s7;s8;s9;s10;s10;s10;s2;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.328574 0.000000 4.059742 2.506825 0.000000 5.274309 3.785013 1.426974 0.000000 2.861183 1.470354 1.527504 2.567450 0.000000 6.661764 5.158929 2.867559 2.485318 4.394748 0.000000 6.434036 4.919210 2.448081 1.417054 3.856744 1.417117 0.000000 4.376125 2.907963 1.415965 2.448745 2.554653 2.455280 2.794916 0.000000 5.733705 4.297596 2.464467 2.840778 3.860398 1.416689 2.426490 1.410624 0.000000 5.671624 4.372593 2.574293 1.521541 3.003106 3.863570 2.540081 3.858810 4.361713 0.000000 8.120088 6.635568 4.386620 3.874344 5.913948 1.519317 2.557051 3.853223 2.557517 5.093136 0.000000 1.269166 1.388135 3.647496 4.965810 2.506004 6.240563 6.091822 3.854964 5.241728 5.499523 7.696214 0.000000 2.451028 2.465937 4.845262 6.205193 3.858806 7.215473 7.235050 4.787911 6.080921 6.822979 8.595324 1.526877 0.000000 2.336991 2.062379 2.187067 3.096358 1.108283 4.891690 4.351888 3.081205 4.351156 3.382376 6.387913 2.513499 4.026994 0.000000 3.499830 2.117277 2.174225 2.703381 1.107256 4.901812 4.097275 3.425380 4.611054 2.593793 6.392838 3.153675 4.419027 1.777573 0.000000 7.372421 5.885559 3.438071 2.168321 4.732775 2.171977 1.098022 3.892904 3.421607 2.717042 2.752885 7.077603 8.255975 5.183946 4.797636 0.000000 3.827259 2.563385 2.169424 3.438810 2.741742 3.445204 3.890946 1.096140 2.173846 4.739625 4.729789 3.224943 3.959915 3.164882 3.746132 4.988891 0.000000 6.244084 4.930458 3.452601 3.937671 4.729165 2.178992 3.425781 2.175161 1.096992 5.458587 2.766939 5.723429 6.369881 5.173114 5.560303 4.334333 2.499619 0.000000 6.744132 5.452603 3.482088 2.173262 4.091983 4.037073 2.620472 4.621399 4.844588 1.103108 5.011147 6.594106 7.910903 4.430498 3.681553 2.328349 5.594859 5.920624 0.000000 5.707947 4.207768 2.928896 2.190975 3.021478 4.523039 3.273243 4.257564 4.901578 1.107697 5.770963 5.392275 6.604821 3.600640 2.280520 3.472122 5.033051 5.981471 1.782401 0.000000 5.242949 4.393921 2.895266 2.189824 2.943939 4.531990 3.292747 4.223249 4.885257 1.106298 5.800906 5.311034 6.742416 2.959945 2.550069 3.509733 4.981069 5.959414 1.783150 1.778664 0.000000 3.231993 1.021175 2.796267 4.002918 2.149493 5.149437 5.007677 3.007171 4.272337 4.677113 6.558138 2.088478 2.592542 2.985342 2.582663 5.970982 2.660530 4.835301 5.704248 4.377062 4.914675 0.000000 8.705763 7.303245 4.903741 4.115303 6.406127 2.182107 2.711651 4.614019 3.440215 5.095367 1.104221 8.380314 9.392050 6.802666 6.781828 2.484672 5.568058 3.776422 4.791517 5.861770 5.769612 7.303387 0.000000 8.322600 7.019357 4.910153 4.625087 6.407790 2.180963 3.417142 4.124403 2.739313 5.932971 1.104628 7.946800 8.780807 6.785239 7.027824 3.726269 4.831884 2.551888 5.928423 6.659206 6.531699 6.977268 1.786976 0.000000 8.685821 6.986942 4.883224 4.387466 6.387174 2.179126 3.115411 4.330829 3.063879 5.563137 1.107650 8.120945 8.896024 7.005459 6.791179 3.236658 5.158336 3.161759 5.457045 6.076588 6.402702 6.750364 1.781189 1.780415 0.000000 2.776866 3.180511 5.661048 6.957167 4.487153 8.179433 8.083706 5.772672 7.103695 7.390618 9.593256 2.156298 1.103815 4.570627 4.858079 9.064986 5.006548 7.444821 8.489938 7.076734 7.228707 3.344884 10.353361 9.821937 9.893132 0.000000 3.369250 2.579279 4.848099 6.172471 4.049258 7.030705 7.114934 4.698432 5.901006 6.862994 8.353090 2.214853 1.104062 4.489044 4.540354 8.131154 3.900208 6.146254 7.918228 6.555382 6.956415 2.254825 9.206826 8.576869 8.520423 1.795758 0.000000 2.748340 3.206306 5.334904 6.746661 4.513250 7.482023 7.666834 5.037299 6.236321 7.503109 8.791319 2.154882 1.103458 4.543645 5.234022 8.726869 4.067927 6.363926 8.576701 7.409011 7.391532 3.387345 9.627599 8.839307 9.135589 1.775827 1.796711 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H15NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.56745"
                                 y3="0.219746"
                                 z3="1.26828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.142207"
                                 y3="0.070572"
                                 z3="-0.567119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.283589"
                                 y3="0.366143"
                                 z3="-0.008264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.435665"
                                 y3="1.205142"
                                 z3="-0.079371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.119961"
                                 y3="0.968894"
                                 z3="-0.010369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.904838"
                                 y3="-0.794579"
                                 z3="0.060092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.719584"
                                 y3="0.606563"
                                 z3="-0.043357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.46171"
                                 y3="-1.033715"
                                 z3="0.108464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.749001"
                                 y3="-1.609476"
                                 z3="0.143706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.315013"
                                 y3="2.718871"
                                 z3="-0.175064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.296898"
                                 y3="-1.403255"
                                 z3="0.062574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.310908"
                                 y3="-0.24121"
                                 z3="0.113945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.268339"
                                 y3="-1.177489"
                                 z3="-0.619583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.458961"
                                 y3="1.196542"
                                 z3="1.019945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.123818"
                                 y3="1.926843"
                                 z3="-0.565648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.60333"
                                 y3="1.256167"
                                 z3="-0.094929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.423423"
                                 y3="-1.675592"
                                 z3="0.186292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.857456"
                                 y3="-2.69667"
                                 z3="0.241879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.311661"
                                 y3="3.191669"
                                 z3="-0.176376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.796234"
                                 y3="3.034584"
                                 z3="-1.101447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.744708"
                                 y3="3.142024"
                                 z3="0.673221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.981732"
                                 y3="-0.325009"
                                 z3="-1.494784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.050943"
                                 y3="-0.690837"
                                 z3="0.440968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.339887"
                                 y3="-2.311185"
                                 z3="0.690284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.605973"
                                 y3="-1.697297"
                                 z3="-0.959631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.230839"
                                 y3="-0.659643"
                                 z3="-0.773973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.888816"
                                 y3="-1.523696"
                                 z3="-1.596852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.4701"
                                 y3="-2.055208"
                                 z3="0.018008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO/c1-8-4-5-11(9(2)6-8)7-12-10(3)13/h4-6,12H,7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,13,9,8,7,5,6,4,12,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:28O1NC3C3CC3C3C3C3CCC3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s4s6;s3;s6s8;s4;s6;s1s2;s12;s5;s5;s7;s8;s9;s10;s10;s10;s2;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5550706 0.3782585 0.3220790</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= 5886 NPrTT= 29721 LenC2= 5433 LenP2D= 18296.</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= 160 RedAO= T EigKep= 5.92D-04 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28.</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">-557.123939659943</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.069576311852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.054363348091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.295049370872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225473059020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.261879238012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.033170132860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.390290713985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128411475973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.428469853981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038179139997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.428866019677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000396165695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.429073074570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207054893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.429090153138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017078568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.429211890954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121737816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.429211292600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000598354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.429212213759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000921159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.429212212170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.429212254335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.429212256941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.429212256970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-557.429212256984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-557.429212257</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.545564133900e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.789516402336e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.312591853731e+02</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=85137794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97594 IEndB=       97594 NGot=   939524096 MDV=   856472863</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856472863 LenY=   856446822</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=  12880 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523652 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=85048460.</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= 12880 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 6.18D-15 1.15D-09 XBig12= 2.62D+02 7.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 6.18D-15 1.15D-09 XBig12= 6.72D+01 1.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 6.18D-15 1.15D-09 XBig12= 1.90D-01 6.11D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 6.18D-15 1.15D-09 XBig12= 3.93D-05 7.85D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 6.18D-15 1.15D-09 XBig12= 3.70D-09 6.20D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 6.18D-15 1.15D-09 XBig12= 2.29D-13 5.53D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 6.18D-15 1.15D-09 XBig12= 1.80D-16 1.35D-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 389 with 87 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 129.52 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">173.306 -0.757 132.342 -4.740 0.022 82.913</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">276.529 -2.362 242.954 -21.740 0.635 152.064</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">PT1154.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-30T16:49:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-18.72543 -14.02675 -9.99873 -9.93447 -9.91451 -9.91208 -9.91126 -9.90226 -9.90030 -9.89863 -9.89790 -9.89490 -9.89134 -0.93952 -0.84287 -0.77923 -0.71625 -0.69302 -0.67625 -0.64019 -0.62188 -0.59149 -0.54177 -0.53059 -0.50811 -0.46100 -0.44004 -0.42234 -0.40720 -0.39753 -0.39298 -0.38287 -0.36979 -0.36494 -0.36279 -0.35755 -0.35273 -0.34511 -0.33314 -0.32974 -0.31178 -0.29824 -0.29416 -0.29121 -0.22180 -0.21511 -0.20688 -0.19457</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="112">-0.03333 -0.03286 -0.01605 0.05415 0.08235 0.08747 0.09481 0.10422 0.10966 0.12518 0.12989 0.13489 0.13922 0.14801 0.15249 0.15651 0.15876 0.16491 0.16626 0.17462 0.17755 0.18792 0.19603 0.20647 0.22390 0.23652 0.24309 0.24909 0.25767 0.26029 0.26130 0.26622 0.27867 0.30130 0.30815 0.31491 0.32565 0.33481 0.34859 0.36768 0.36937 0.37777 0.38229 0.38730 0.39160 0.39932 0.40673 0.41356 0.42600 0.43978 0.44810 0.45346 0.47054 0.48453 0.49584 0.50428 0.52283 0.55319 0.56935 0.58740 0.62366 0.63789 0.63863 0.65270 0.70754 0.74223 0.76356 0.77779 0.78562 0.79875 0.82542 0.83278 0.88088 0.89339 0.89618 0.94267 0.96490 0.96954 0.99403 1.01791 1.03923 1.05976 1.06875 1.07540 1.09384 1.09571 1.11089 1.12213 1.15665 1.17085 1.20191 1.22650 1.24574 1.28377 1.31930 1.35410 1.43797 1.46540 1.66445 22.31695 22.40329 22.53976 22.59210 22.60713 22.61639 22.63592 22.64650 22.69088 22.72517 22.80520 31.47338 41.54962</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">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="28">-0.272984 -0.378831 0.307494 0.292305 -0.476954 0.464071 -0.584965 -0.386308 -0.405589 -0.833999 -0.811114 0.255316 -0.777143 0.274094 0.230599 0.232855 0.246329 0.229907 0.232104 0.225800 0.236209 0.300780 0.224418 0.224951 0.233472 0.253845 0.209064 0.254273</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.272984 -0.078052 0.307494 0.292305 0.027740 0.464071 -0.352110 -0.139978 -0.175682 -0.139886 -0.128272 0.255316 -0.059962</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">7.65039483e-01 -2.51926230e-01 -1.37877888e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.73305521e+02 -7.57428073e-01 1.32341907e+02 -4.73970715e+00 2.24521028e-02 8.29128506e+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">-21.7770 -10.2078 -0.0005 -0.0003 0.0005 3.2082 8.2197 22.5908 28.5547</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">-21.0490 22.4567 27.9733 58.8775 76.7102 124.9126 157.6622 202.1388 205.1043 242.3492 268.9267 289.1616 318.2546 420.0829 441.5305 468.1562 497.1274 543.8409 547.5102 575.7646 606.7435 612.1717 711.6609 721.9631 770.6590 827.4999 875.1357 890.4352 927.8279 963.8499 976.4329 983.0023 1013.8760 1019.3622 1040.5004 1043.0009 1048.3662 1087.6875 1128.3110 1168.3376 1216.6135 1228.5083 1248.3600 1266.9297 1289.3421 1339.7765 1381.5000 1386.4235 1397.4242 1401.6714 1405.9297 1450.3266 1463.4387 1466.0035 1469.9609 1473.4570 1476.3763 1483.2668 1488.2445 1502.6798 1586.1993 1619.8389 1626.7963 2969.2066 2973.7985 2977.1439 2994.2743 3023.9690 3044.3546 3054.6088 3082.6155 3083.7067 3095.5740 3099.3046 3110.2997 3117.0160 3142.3617 3553.5596</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">1.0417 3.3300 3.1535 1.6847 1.9468 2.9579 1.1531 2.6373 3.7989 4.1719 2.6099 2.6717 3.2832 2.8189 2.7509 3.7441 3.0838 3.3742 2.5201 2.6736 2.7768 1.9780 5.0881 3.0756 3.9507 1.3059 3.0390 1.2997 3.3074 1.3579 1.6560 1.5138 1.9356 1.5765 1.6365 1.6033 1.5903 3.6968 2.3221 1.5129 1.6882 1.2227 2.5003 2.4430 1.5102 1.8698 2.2952 1.3135 1.2265 1.3448 2.5972 1.0457 1.1258 1.0986 1.1260 1.0692 1.2019 1.1376 1.6421 2.3293 6.3133 6.3848 6.3470 1.0385 1.0387 1.0588 1.0362 1.1006 1.0966 1.0949 1.0980 1.0997 1.1000 1.0985 1.0911 1.0872 1.0959 1.0777</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0003 0.0010 0.0015 0.0034 0.0067 0.0272 0.0169 0.0635 0.0942 0.1444 0.1112 0.1316 0.1959 0.2931 0.3160 0.4835 0.4490 0.5880 0.4451 0.5222 0.6023 0.4367 1.5183 0.9445 1.3824 0.5269 1.3713 0.6072 1.6775 0.7433 0.9303 0.8618 1.1723 0.9652 1.0439 1.0276 1.0298 2.5769 1.7417 1.2167 1.4722 1.0872 2.2957 2.3103 1.4792 1.9775 2.5809 1.4876 1.4111 1.5567 3.0247 1.2959 1.4205 1.3911 1.4336 1.3676 1.5435 1.4746 2.1429 3.0989 9.3588 9.8705 9.8966 5.3943 5.4121 5.5293 5.4738 5.9299 5.9882 6.0192 6.1473 6.1611 6.2107 6.2168 6.2188 6.2234 6.3758 8.0182</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.1004 2.4841 4.0181 7.6084 0.9771 6.3751 1.6081 3.8010 0.5324 2.2814 5.6141 0.9087 0.3158 5.5220 7.1603 13.5058 13.8493 2.5910 46.6227 36.4423 7.0561 35.7874 1.8732 1.5793 2.4176 29.1758 8.1192 2.1165 2.1812 0.5838 3.8758 0.5997 10.5727 10.7047 13.8522 1.4063 19.1282 13.3032 2.2089 2.2845 2.7647 2.4225 71.6860 62.6992 4.2504 6.9069 16.5765 51.5138 9.6154 8.0974 0.2556 14.7148 103.7399 12.2751 2.2273 17.5771 54.3749 50.0944 109.5335 39.7308 2.4233 176.2858 34.0789 33.2301 38.2878 33.0269 12.9484 17.9326 19.4334 24.2107 20.9545 19.5766 20.0941 10.8827 28.8133 13.3535 18.1046 14.8639</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">0.00 -0.03 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 -0.01 0.02 0.00 0.02 0.03 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.01 0.02 0.01 0.01 0.00 0.03 -0.01 0.08 0.17 -0.53 0.12 0.31 0.46 -0.24 -0.54 0.09 0.00 0.00 0.00 0.00 0.04 -0.03 0.02 -0.01 -0.04 -0.04 -0.15 0.01 0.02 0.07 0.04 0.00 0.03 0.10 0.01 0.01 -0.04 0.00 0.02 0.17 -0.01 -0.01 -0.01 0.00 -0.01 -0.10 -0.01 0.03 0.19 -0.02 0.01 0.13 0.03 0.00 -0.14 -0.02 -0.02 -0.08 0.00 -0.02 -0.03 0.04 0.05 -0.17 -0.02 -0.12 0.19 -0.01 0.09 0.29 0.01 -0.03 -0.21 -0.02 0.05 0.29 -0.03 0.02 0.20 0.04 -0.02 -0.31 -0.08 -0.06 -0.10 0.15 0.08 -0.10 0.06 0.16 0.01 -0.02 -0.09 0.05 -0.04 -0.13 -0.23 0.00 0.14 -0.13 0.04 0.05 -0.14 0.08 0.17 -0.20 0.03 -0.03 -0.28 -0.17 0.17 -0.10 0.03 -0.11 0.08 0.02 -0.05 0.06 0.00 -0.02 0.02 0.01 -0.09 0.09 0.06 0.02 -0.04 0.02 0.01 -0.03 0.07 -0.05 0.05 0.08 -0.01 0.00 -0.04 -0.02 0.03 0.07 0.05 -0.10 -0.06 0.04 -0.02 -0.05 0.04 -0.04 0.01 -0.11 0.10 -0.02 -0.08 0.11 0.00 0.04 -0.06 0.09 -0.07 0.09 0.11 -0.01 0.00 -0.05 0.00 0.00 -0.08 -0.03 0.05 -0.03 -0.04 0.05 0.11 -0.20 0.13 0.08 0.10 -0.21 0.14 0.10 -0.04 0.00 -0.01 -0.10 0.09 0.18 -0.43 0.14 -0.28 0.15 -0.39 0.24 0.13 -0.08 0.10 -0.07 0.01 0.00 0.01 0.00 0.01 0.03 0.00 0.00 0.02 0.00 0.01 0.03 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 0.03 -0.01 -0.02 -0.06 -0.01 0.03 -0.02 0.08 -0.11 0.03 -0.01 0.01 0.02 0.01 0.01 0.03 0.00 -0.01 -0.02 -0.01 0.01 0.04 -0.01 0.00 0.00 0.02 0.00 0.03 0.01 0.01 0.04 0.02 0.00 0.04 0.06 -0.05 0.04 0.01 -0.03 -0.08 0.00 -0.02 -0.06 -0.04 -0.02 -0.07 -0.13 -0.39 0.45 -0.09 0.25 -0.17 0.56 -0.34 -0.13 0.00 -0.01 0.03 -0.02 -0.04 0.01 0.01 -0.06 -0.02 -0.01 -0.03 -0.02 0.01 -0.07 0.02 0.05 0.02 0.01 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                        x3="1.145668"
                        y3="2.817116"
                        z3="0.62719"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.220323"
                        y3="-1.043376"
                        z3="-0.631035"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.397618"
                        y3="-0.238547"
                        z3="0.111212"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.371246"
                        y3="-0.915561"
                        z3="-0.850586"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.532476"
                        y3="0.887337"
                        z3="1.36473"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.292855"
                        y3="2.109949"
                        z3="0.096831"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.464865"
                        y3="1.493085"
                        z3="0.126608"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.48112"
                        y3="-1.511638"
                        z3="-0.411796"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.820282"
                        y3="-2.411098"
                        z3="-0.789441"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.130995"
                        y3="3.299751"
                        z3="0.741391"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.574435"
                        y3="3.400885"
                        z3="-0.121074"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.610222"
                        y3="2.916948"
                        z3="1.590116"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.149776"
                        y3="0.259314"
                        z3="-1.487777"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.977593"
                        y3="-0.468213"
                        z3="-0.069756"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.31366"
                        y3="-2.105026"
                        z3="-0.340534"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.48349"
                        y3="-0.973623"
                        z3="-1.704705"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.350805"
                        y3="-0.410883"
                        z3="-0.785995"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.034391"
                        y3="-0.907265"
                        z3="-1.901972"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.522422"
                        y3="-1.960794"
                        z3="-0.530814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15NO/c1-8-4-5-11(9(2)6-8)7-12-10(3)13/h4-6,12H,7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,13,9,8,7,5,6,4,12,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:28O1NC3C3CC3C3C3C3CCC3CHHHHHHHHHHHHHHH/rB:;;s3;s2s3;;s4s6;s3;s6s8;s4;s6;s1s2;s12;s5;s5;s7;s8;s9;s10;s10;s10;s2;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
