<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146042</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.0353"
                        y3="-1.6054"
                        z3="0.2801"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.6821"
                        y3="-1.2912"
                        z3="0.4079"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.0738"
                        y3="-0.5532"
                        z3="-0.0655"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.3563"
                        y3="-0.0752"
                        z3="-0.0143"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0530"
                        y3="-2.0514"
                        z3="-0.1357"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.5583"
                        y3="-2.4346"
                        z3="-0.1200"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.2549"
                        y3="-1.1085"
                        z3="-0.0423"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9809"
                        y3="0.3430"
                        z3="-0.0472"/>
                  <atom elementType="C" id="a9" x3="1.6997" y3="1.2766" z3="0.0565"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.6091"
                        y3="-0.8256"
                        z3="0.0013"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.6988"
                        y3="1.7174"
                        z3="0.0232"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.6278"
                        y3="2.1884"
                        z3="0.0750"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.0764"
                        y3="1.5650"
                        z3="0.1009"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.3600"
                        y3="-0.1137"
                        z3="-0.1005"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.0171"
                        y3="0.5168"
                        z3="0.0731"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.4458"
                        y3="0.7749"
                        z3="-0.7554"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.1235"
                        y3="1.6766"
                        z3="0.2630"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.4416"
                        y3="-2.4937"
                        z3="0.7347"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.4245"
                        y3="-2.4045"
                        z3="-1.0555"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.8324"
                        y3="-2.9704"
                        z3="-1.0347"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.7939"
                        y3="-3.0554"
                        z3="0.7506"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.3473"
                        y3="-1.6206"
                        z3="-0.0192"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.4813"
                        y3="2.4677"
                        z3="0.0313"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.8147"
                        y3="3.2579"
                        z3="0.1270"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.4234"
                        y3="2.5935"
                        z3="0.1567"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.0781"
                        y3="0.7517"
                        z3="0.1080"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.9730"
                        y3="1.3905"
                        z3="-1.5298"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.1828"
                        y3="0.1579"
                        z3="-1.2792"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.7282"
                        y3="1.0800"
                        z3="0.9546"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.7916"
                        y3="2.3811"
                        z3="-0.2420"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.4198"
                        y3="2.2480"
                        z3="0.8715"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.0729"
                        y3="-2.4813"
                        z3="0.7000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C 15 H 15 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</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/C15H15NO/c1-2-14(16-17)12-8-6-10-4-3-5-11-7-9-13(12)15(10)11/h3-6,8,17H,2,7,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,10,12,6,11,5,9,7,8,3,14,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:32ON2C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s5;s4s6;s3;s4;s7;s8;s9s11;s9;s2s8;s10s13;s14;s16;s5;s5;s6;s6;s10;s11;s12;s13;s15;s16;s16;s17;s17;s17;s1;/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-13359.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=000146042.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000146042</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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="32">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="32">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 32 14 4 5 8 7 9 6 18 19 7 20 21 10 11 14 12 13 15 22 12 23 24 15 25 16 26 17 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.3951 0.9721 1.3224 1.3696 1.5 1.3842 1.3697 1.3965 1.5534 1.0945 1.0949 1.4999 1.0949 1.0949 1.3841 1.4048 1.4537 1.4074 1.4073 1.4049 1.0851 1.4087 1.0841 1.087 1.4087 1.0869 1.5484 1.0873 1.5197 1.0964 1.0946 1.0954 1.0944 1.0918</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">2 1 4 4 5 3 3 7 3 3 3 6 6 18 5 5 5 7 7 20 4 4 6 3 3 11 4 4 12 7 7 15 8 8 12 9 9 11 9 9 15 2 2 8 10 10 13 14 14 14 17 17 27 16 16 16 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">32 14 5 8 8 7 9 9 6 18 19 18 19 19 7 20 21 20 21 21 6 10 10 11 14 14 12 13 13 15 22 22 12 23 23 11 24 24 15 25 25 8 16 16 13 26 26 17 27 28 27 28 28 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">101.5889 113.6776 111.3039 119.1463 129.5498 110.5044 124.7477 124.7479 103.4432 111.8816 111.5608 109.2803 110.5828 109.919 103.4424 110.7846 110.8804 111.0783 111.1094 109.4465 111.306 119.147 129.547 118.7572 121.2631 119.9797 116.1363 116.1371 127.7266 118.7541 121.0155 120.2303 121.2026 122.1765 116.6185 120.0099 120.4735 119.5165 120.0104 120.5217 119.4679 119.7825 120.1863 120.0308 121.2035 119.4385 119.358 111.7029 108.5754 110.5519 109.4186 110.7852 105.5944 110.2501 110.1796 113.3661 107.7545 106.7962 108.2856</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">32 1 1 5 5 8 8 4 4 4 8 8 8 4 4 5 5 3 3 9 9 3 3 7 7 3 3 3 18 18 18 19 19 19 5 5 20 20 21 21 4 4 6 6 3 3 14 14 3 3 11 11 4 4 13 13 4 4 12 12 7 7 22 22 8 8 23 23 9 9 25 25 2 2 2 8 8 8 14 14 14 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">2 14 14 4 4 4 4 5 5 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">14 8 16 7 9 7 9 6 18 19 6 18 19 11 14 11 14 6 10 6 10 12 13 12 13 7 20 21 7 20 21 7 20 21 4 10 4 10 4 10 15 22 15 22 12 23 12 23 2 16 2 16 11 24 11 24 15 25 15 25 13 26 13 26 9 24 9 24 10 26 10 26 17 27 28 17 27 28 29 30 31 29 30 31 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">179.9853 -179.5887 0.1903 0.0086 -179.9935 179.9898 -0.0123 -0.0169 117.4896 -118.9056 -179.9956 -62.489 61.1158 0.0153 179.9573 179.9925 -0.0655 0.0042 179.9949 -179.9937 -0.003 0.0054 -179.9965 -179.9969 0.0012 0.0178 -119.0755 119.1942 -119.2947 121.612 -0.1183 119.58 0.4867 -121.2436 -0.0144 179.9962 118.8762 -61.1133 -119.0328 60.9777 0.0022 -179.9994 179.991 -0.0106 -0.0125 179.4101 -179.9552 -0.5327 29.8257 -149.9537 -150.233 29.9876 -0.0021 -179.871 -179.9999 0.1311 0.0013 -179.9996 179.9992 -0.0018 0.0002 179.9927 -179.9982 -0.0057 0.0059 179.8761 -179.4474 0.4228 -0.002 -179.9945 179.999 0.0065 88.2973 -150.9555 -35.5595 -91.9242 28.8231 144.219 -68.4286 172.7636 51.2353 171.317 52.5091 -69.0192 55.2967 -63.5111 174.9606</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">190</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8778 NPrTT= 44953 LenC2= 8063 LenP2D= 27015.</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= 200 RedAO= T EigKep= 2.74D-04 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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 10 out of a maximum of 190</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="90">0.00227 0.00346 0.00526 0.00970 0.01370 0.01526 0.01617 0.01813 0.01856 0.01964 0.01983 0.01985 0.02001 0.02005 0.02015 0.02085 0.02126 0.02174 0.02351 0.02468 0.03797 0.03956 0.04190 0.04312 0.05465 0.05543 0.05611 0.05735 0.05806 0.08271 0.08391 0.08451 0.09180 0.10715 0.12896 0.14651 0.15890 0.15999 0.16000 0.16003 0.16013 0.16029 0.16181 0.16314 0.21482 0.22062 0.22261 0.22536 0.22789 0.23663 0.24555 0.24942 0.25168 0.26087 0.26848 0.27789 0.29476 0.30447 0.30820 0.31740 0.32945 0.34044 0.34220 0.34249 0.34256 0.34287 0.34387 0.34408 0.34689 0.34747 0.35148 0.35172 0.35225 0.35405 0.35624 0.38254 0.39396 0.41197 0.41915 0.42715 0.43615 0.44492 0.45604 0.46174 0.47085 0.47546 0.48902 0.51562 0.53377 0.67224</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.35792157D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00136483 0.00000118 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000085 0.00000017 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">2.78637 1.87289 2.51325 2.69229 2.88078 2.67054 2.69790 2.70136 2.97435 2.08835 2.08858 2.88302 2.09129 2.09009 2.63897 2.74025 2.80954 2.71100 2.70915 2.71694 2.07082 2.64147 2.06776 2.07163 2.65305 2.07170 2.87514 2.07204 2.93596 2.08583 2.08527 2.08504 2.08822 2.08785 1.77344 1.93240 1.89454 2.08005 2.30859 1.96237 2.17051 2.15030 1.83855 1.92736 1.94165 1.95756 1.96744 1.83361 1.83114 1.94074 1.94514 1.93875 1.94965 1.86032 1.89718 2.07581 2.31015 2.03936 2.15753 2.08630 2.02210 2.03939 2.22170 2.07426 2.12107 2.08786 2.15566 2.06948 2.05800 2.09857 2.09328 2.09134 2.09364 2.09280 2.09674 2.02678 2.13869 2.11754 2.13295 2.07049 2.07974 1.95505 1.92002 1.88990 1.92491 1.89530 1.87647 1.92349 1.92641 1.94798 1.88782 1.88825 1.88826 3.11020 3.12672 0.00509 0.01866 -3.12674 -3.12400 0.01379 -0.03729 2.07987 -2.17436 3.10556 -1.06047 0.96849 -0.01596 3.12835 3.12427 -0.01461 0.00916 -3.14016 -3.12868 0.00519 -0.00138 3.14002 3.13601 -0.00578 0.04115 -2.05621 2.15398 -2.05621 2.12962 0.05663 2.16154 0.06418 -2.00881 -0.03168 3.11906 2.06699 -1.06545 -2.14155 1.00919 -0.00074 -3.14142 3.13095 -0.00973 0.00719 -3.12370 -3.13701 0.01530 0.14163 -3.01966 -2.99718 0.12471 -0.00792 3.13379 3.13389 -0.00759 0.00203 -3.14028 -3.13978 0.00110 -0.00287 3.14021 3.13782 -0.00228 0.00515 -3.13656 3.13610 -0.00561 0.00218 -3.14091 -3.13870 0.00140 1.53901 -2.59663 -0.55054 -1.58160 0.56594 2.61204 -1.05748 -3.14159 1.04107 3.08093 0.99682 -1.10371 1.02890 -1.05521 3.12745</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="180">0.00002 -0.00004 0.00003 -0.00001 -0.00002 -0.00004 0.00002 -0.00007 -0.00010 -0.00001 0.00002 -0.00005 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00004 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00004 0.00004 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00009 -0.00013 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00005 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="180">0.00011 0.00002 0.00002 0.00007 0.00001 -0.00005 0.00013 0.00000 -0.00011 -0.00001 0.00006 -0.00001 0.00000 0.00004 -0.00006 0.00010 0.00015 0.00003 0.00003 0.00003 0.00000 -0.00009 0.00003 0.00000 -0.00007 0.00000 -0.00013 0.00001 0.00006 -0.00010 0.00010 -0.00004 -0.00001 0.00004 0.00007 -0.00004 -0.00007 0.00001 0.00006 0.00003 0.00001 -0.00003 0.00006 0.00001 -0.00008 0.00012 0.00004 -0.00016 0.00006 0.00003 -0.00003 0.00011 -0.00006 -0.00011 -0.00007 0.00000 0.00008 -0.00005 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00005 0.00005 -0.00023 0.00017 -0.00001 -0.00004 0.00005 0.00001 -0.00007 0.00005 -0.00023 0.00007 0.00014 0.00001 -0.00007 0.00006 0.00015 0.00011 -0.00014 -0.00005 -0.00011 0.00004 -0.00003 -0.00004 -0.00007 0.00012 0.00010 -0.00007 -0.00019 -0.00029 0.00034 0.00000 -0.00006 0.00016 0.00009 0.00015 0.00034 0.00011 -0.00003 0.00016 -0.00007 -0.00021 -0.00015 -0.00002 0.00004 -0.00016 -0.00011 -0.00011 -0.00005 0.00007 0.00009 0.00000 0.00002 -0.00023 -0.00041 -0.00029 -0.00035 -0.00053 -0.00040 -0.00026 -0.00045 -0.00032 0.00025 0.00018 0.00038 0.00031 0.00028 0.00021 0.00004 0.00006 0.00011 0.00014 0.00019 0.00043 0.00013 0.00037 0.00065 0.00004 0.00071 0.00010 -0.00010 -0.00021 -0.00013 -0.00024 0.00000 0.00002 0.00003 0.00005 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 0.00009 -0.00026 -0.00015 -0.00001 -0.00001 -0.00003 -0.00003 -0.00072 -0.00060 -0.00057 -0.00006 0.00006 0.00009 -0.00015 -0.00026 -0.00009 -0.00035 -0.00046 -0.00030 -0.00031 -0.00042 -0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="180">-0.00034 -0.00006 0.00004 0.00002 0.00004 -0.00001 0.00009 -0.00002 -0.00021 -0.00001 0.00005 -0.00007 -0.00002 0.00004 -0.00003 0.00005 -0.00002 0.00005 0.00003 0.00008 0.00000 -0.00003 0.00004 0.00000 -0.00002 0.00001 -0.00018 -0.00002 0.00010 0.00006 0.00001 -0.00006 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00017 0.00017 -0.00006 0.00008 -0.00003 0.00005 0.00028 -0.00034 0.00029 -0.00010 -0.00018 0.00007 0.00024 -0.00010 0.00029 -0.00035 -0.00014 0.00001 -0.00005 0.00004 0.00015 0.00042 -0.00056 0.00004 0.00006 -0.00010 0.00007 0.00002 -0.00009 -0.00003 -0.00020 0.00024 -0.00006 0.00000 0.00007 -0.00002 -0.00008 0.00009 0.00018 0.00008 -0.00025 -0.00004 -0.00006 0.00010 0.00008 0.00002 0.00008 -0.00025 0.00010 -0.00003 0.00010 -0.00016 -0.00004 0.00017 0.00003 -0.00010 0.00134 -0.00062 -0.00070 -0.00046 -0.00061 -0.00012 -0.00027 0.00130 0.00183 0.00158 0.00090 0.00143 0.00118 -0.00002 -0.00037 0.00042 0.00006 -0.00063 -0.00037 -0.00048 -0.00022 0.00033 0.00035 0.00017 0.00018 -0.00160 -0.00212 -0.00204 -0.00213 -0.00265 -0.00257 -0.00204 -0.00256 -0.00248 0.00139 0.00108 0.00187 0.00157 0.00166 0.00135 0.00008 0.00012 0.00041 0.00045 0.00023 -0.00013 0.00057 0.00021 -0.00077 -0.00069 -0.00113 -0.00105 -0.00011 -0.00002 -0.00013 -0.00004 -0.00001 -0.00007 0.00001 -0.00005 0.00008 0.00004 0.00005 0.00000 -0.00016 -0.00025 0.00019 0.00010 -0.00012 -0.00008 -0.00007 -0.00002 0.00207 0.00182 0.00185 0.00199 0.00174 0.00176 -0.00101 -0.00119 -0.00093 -0.00092 -0.00109 -0.00084 -0.00079 -0.00097 -0.00071</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="180">-0.00023 -0.00004 0.00006 0.00009 0.00005 -0.00006 0.00022 -0.00002 -0.00032 -0.00003 0.00011 -0.00008 -0.00002 0.00008 -0.00009 0.00015 0.00013 0.00008 0.00006 0.00011 0.00000 -0.00012 0.00007 0.00000 -0.00009 0.00001 -0.00030 -0.00001 0.00016 -0.00004 0.00011 -0.00010 -0.00002 0.00004 0.00005 -0.00008 -0.00007 -0.00016 0.00024 -0.00003 0.00009 -0.00006 0.00011 0.00029 -0.00041 0.00041 -0.00006 -0.00033 0.00013 0.00028 -0.00013 0.00040 -0.00041 -0.00024 -0.00006 -0.00005 0.00011 0.00010 0.00043 -0.00053 0.00003 0.00006 -0.00010 0.00008 0.00006 -0.00014 0.00002 -0.00043 0.00042 -0.00008 -0.00004 0.00012 0.00000 -0.00014 0.00015 -0.00005 0.00015 -0.00011 -0.00003 -0.00013 0.00016 0.00023 0.00013 -0.00006 -0.00030 -0.00001 0.00001 0.00007 -0.00020 -0.00011 0.00029 0.00013 -0.00017 0.00116 -0.00091 -0.00037 -0.00045 -0.00066 0.00003 -0.00018 0.00144 0.00217 0.00168 0.00087 0.00159 0.00111 -0.00023 -0.00052 0.00040 0.00010 -0.00079 -0.00047 -0.00059 -0.00027 0.00040 0.00044 0.00017 0.00021 -0.00183 -0.00253 -0.00232 -0.00249 -0.00319 -0.00298 -0.00230 -0.00300 -0.00279 0.00163 0.00126 0.00225 0.00188 0.00194 0.00156 0.00012 0.00018 0.00053 0.00059 0.00041 0.00030 0.00070 0.00058 -0.00012 -0.00066 -0.00042 -0.00096 -0.00022 -0.00024 -0.00026 -0.00028 -0.00001 -0.00004 0.00003 0.00000 0.00007 0.00002 0.00001 -0.00003 -0.00018 -0.00016 -0.00007 -0.00005 -0.00013 -0.00008 -0.00009 -0.00005 0.00136 0.00123 0.00127 0.00193 0.00180 0.00185 -0.00116 -0.00145 -0.00103 -0.00127 -0.00156 -0.00113 -0.00110 -0.00139 -0.00096</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="180">2.78614 1.87286 2.51331 2.69239 2.88083 2.67048 2.69812 2.70133 2.97403 2.08833 2.08870 2.88294 2.09126 2.09017 2.63888 2.74040 2.80967 2.71108 2.70921 2.71705 2.07082 2.64134 2.06783 2.07163 2.65296 2.07171 2.87484 2.07203 2.93612 2.08579 2.08538 2.08494 2.08819 2.08789 1.77350 1.93233 1.89447 2.07989 2.30883 1.96234 2.17059 2.15024 1.83867 1.92765 1.94124 1.95798 1.96737 1.83328 1.83126 1.94101 1.94501 1.93915 1.94923 1.86008 1.89712 2.07576 2.31027 2.03946 2.15796 2.08577 2.02213 2.03945 2.22160 2.07434 2.12113 2.08771 2.15568 2.06905 2.05841 2.09849 2.09324 2.09145 2.09363 2.09266 2.09689 2.02672 2.13885 2.11743 2.13292 2.07036 2.07990 1.95528 1.92015 1.88984 1.92461 1.89528 1.87648 1.92356 1.92621 1.94787 1.88812 1.88838 1.88809 3.11135 3.12581 0.00473 0.01821 -3.12740 -3.12396 0.01361 -0.03584 2.08203 -2.17267 3.10643 -1.05888 0.96960 -0.01619 3.12783 3.12467 -0.01451 0.00837 -3.14063 -3.12927 0.00492 -0.00098 3.14046 3.13618 -0.00557 0.03931 -2.05875 2.15166 -2.05869 2.12643 0.05365 2.15924 0.06117 -2.01161 -0.03005 3.12032 2.06925 -1.06357 -2.13961 1.01076 -0.00062 -3.14123 3.13147 -0.00914 0.00760 -3.12340 -3.13631 0.01588 0.14151 -3.02032 -2.99760 0.12375 -0.00813 3.13355 3.13363 -0.00787 0.00202 -3.14032 -3.13975 0.00110 -0.00280 3.14024 3.13783 -0.00232 0.00496 -3.13672 3.13602 -0.00566 0.00205 -3.14099 -3.13879 0.00135 1.54037 -2.59541 -0.54926 -1.57967 0.56774 2.61389 -1.05864 3.14015 1.04005 3.07966 0.99526 -1.10484 1.02780 -1.05659 3.12649</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">0.000134 0.000023 0.005492 0.001365</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.888781e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 32 14 4 5 8 7 9 6 18 19 7 20 21 10 11 14 12 13 15 22 12 23 24 15 25 16 26 17 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4745 0.9911 1.33 1.4247 1.5244 1.4132 1.4277 1.4295 1.574 1.1051 1.1052 1.5256 1.1067 1.106 1.3965 1.4501 1.4867 1.4346 1.4336 1.4377 1.0958 1.3978 1.0942 1.0963 1.4039 1.0963 1.5215 1.0965 1.5536 1.1038 1.1035 1.1034 1.105 1.1048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">2 1 4 4 5 3 3 7 3 3 3 6 6 18 5 5 5 7 7 20 4 4 6 3 3 11 4 4 12 7 7 15 8 8 12 9 9 11 9 9 15 2 2 8 10 10 13 14 14 14 17 17 27 16 16 16 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">32 14 5 8 8 7 9 9 6 18 19 18 19 19 7 20 21 20 21 21 6 10 10 11 14 14 12 13 13 15 22 22 12 23 23 11 24 24 15 25 25 8 16 16 13 26 26 17 27 28 27 28 28 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">101.6108 110.7186 108.5494 119.1781 132.2725 112.4354 124.3609 123.2033 105.3413 110.4298 111.2485 112.1601 112.7258 105.0582 104.9164 111.196 111.4483 111.0824 111.7066 106.5886 108.7006 118.9354 132.3621 116.8465 123.6171 119.5362 115.8578 116.8484 127.2938 118.8463 121.5282 119.6255 123.5104 118.5724 117.9145 120.2393 119.936 119.8247 119.9565 119.9089 120.1346 116.1257 122.5381 121.3262 122.2092 118.6304 119.1604 112.0161 110.009 108.2832 110.2889 108.5925 107.5137 110.2077 110.3752 111.6109 108.1643 108.189 108.1894</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">32 1 1 5 5 8 8 4 4 4 8 8 8 4 4 5 5 3 3 9 9 3 3 7 7 3 3 3 18 18 18 19 19 19 5 5 20 20 21 21 4 4 6 6 3 3 14 14 3 3 11 11 4 4 13 13 4 4 12 12 7 7 22 22 8 8 23 23 9 9 25 25 2 2 2 8 8 8 14 14 14 27 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">2 14 14 4 4 4 4 5 5 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">14 8 16 7 9 7 9 6 18 19 6 18 19 11 14 11 14 6 10 6 10 12 13 12 13 7 20 21 7 20 21 7 20 21 4 10 4 10 4 10 15 22 15 22 12 23 12 23 2 16 2 16 11 24 11 24 15 25 15 25 13 26 13 26 9 24 9 24 10 26 10 26 17 27 28 17 27 28 29 30 31 29 30 31 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">178.2013 179.1481 0.2919 1.0692 -179.1488 -178.9919 0.7901 -2.1363 119.1676 -124.5816 177.9358 -60.7603 55.4905 -0.9143 179.2412 179.0075 -0.837 0.5247 -179.9179 -179.2602 0.2972 -0.0792 179.9099 179.68 -0.331 2.3576 -117.8124 123.4141 -117.812 122.018 3.2445 123.8471 3.6771 -115.0964 -1.8154 178.7088 118.4301 -61.0458 -122.7017 57.8225 -0.0427 -179.9899 179.39 -0.5573 0.4117 -178.9747 -179.7372 0.8765 8.1147 -173.014 -171.7258 7.1454 -0.4538 179.5529 179.5585 -0.4349 0.116 -179.9248 -179.8963 0.0628 -0.1643 179.9209 179.784 -0.1308 0.295 -179.7117 179.6851 -0.3215 0.125 -179.9607 -179.8341 0.0803 88.1786 -148.7761 -31.5434 -90.6192 32.4261 149.6587 -60.5889 180.0003 59.649 176.5242 57.1134 -63.238 58.9519 -60.4589</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.0353"
                                 y3="-1.6054"
                                 z3="0.2801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.6821"
                                 y3="-1.2912"
                                 z3="0.4079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.0738"
                                 y3="-0.5532"
                                 z3="-0.0655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.3563"
                                 y3="-0.0752"
                                 z3="-0.0143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.0530"
                                 y3="-2.0514"
                                 z3="-0.1357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.5583"
                                 y3="-2.4346"
                                 z3="-0.1200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.2549"
                                 y3="-1.1085"
                                 z3="-0.0423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.9809"
                                 y3="0.3430"
                                 z3="-0.0472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.6997" y3="1.2766" z3="0.0565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.6091"
                                 y3="-0.8256"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.6988"
                                 y3="1.7174"
                                 z3="0.0232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.6278"
                                 y3="2.1884"
                                 z3="0.0750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.0764"
                                 y3="1.5650"
                                 z3="0.1009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.3600"
                                 y3="-0.1137"
                                 z3="-0.1005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.0171"
                                 y3="0.5168"
                                 z3="0.0731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.4458"
                                 y3="0.7749"
                                 z3="-0.7554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.1235"
                                 y3="1.6766"
                                 z3="0.2630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.4416"
                                 y3="-2.4937"
                                 z3="0.7347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.4245"
                                 y3="-2.4045"
                                 z3="-1.0555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.8324"
                                 y3="-2.9704"
                                 z3="-1.0347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.7939"
                                 y3="-3.0554"
                                 z3="0.7506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.3473"
                                 y3="-1.6206"
                                 z3="-0.0192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.4813"
                                 y3="2.4677"
                                 z3="0.0313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.8147"
                                 y3="3.2579"
                                 z3="0.1270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.4234"
                                 y3="2.5935"
                                 z3="0.1567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.0781"
                                 y3="0.7517"
                                 z3="0.1080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.9730"
                                 y3="1.3905"
                                 z3="-1.5298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.1828"
                                 y3="0.1579"
                                 z3="-1.2792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.7282"
                                 y3="1.0800"
                                 z3="0.9546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.7916"
                                 y3="2.3811"
                                 z3="-0.2420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.4198"
                                 y3="2.2480"
                                 z3="0.8715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.0729"
                                 y3="-2.4813"
                                 z3="0.7000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 15 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15NO/c1-2-14(16-17)12-8-6-10-4-3-5-11-7-9-13(12)15(10)11/h3-6,8,17H,2,7,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,10,12,6,11,5,9,7,8,3,14,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:32ON2C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s5;s4s6;s3;s4;s7;s8;s9s11;s9;s2s8;s10s13;s14;s16;s5;s5;s6;s6;s10;s11;s12;s13;s15;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 1.395064 0.000000 4.255733 2.892013 0.000000 5.612266 4.238583 1.369639 0.000000 4.133522 2.890359 1.499988 2.370379 0.000000 5.668864 4.423464 2.397160 2.370389 1.553389 0.000000 6.318027 4.960850 2.250798 1.369662 2.397112 1.499943 0.000000 3.637684 2.402459 1.384161 2.374548 2.609585 3.764027 3.546446 0.000000 6.422316 5.090899 2.450837 1.396531 3.718084 3.718084 2.450859 2.840419 0.000000 7.689127 6.321495 3.546408 2.374542 3.763934 2.609478 1.384121 4.736674 2.840440 0.000000 4.715849 3.623968 2.400084 2.727317 3.846337 4.728013 4.088318 1.404817 2.438896 5.002532 0.000000 6.014939 4.813925 2.800540 2.379616 4.283771 4.719744 3.678419 2.451194 1.407370 4.240021 1.408684 0.000000 7.788442 6.435251 3.678324 2.379553 4.719669 4.283716 2.800530 4.239918 1.407284 2.451256 3.779074 2.526844 0.000000 2.275226 1.322394 2.473412 3.717499 3.094913 4.554123 4.721262 1.453731 4.294036 6.012264 2.475442 3.775899 5.693245 0.000000 8.329930 6.946959 4.088242 2.727262 4.727932 3.846264 2.400055 5.002468 2.438835 1.404869 4.866584 3.779101 1.408692 6.410544 0.000000 2.661879 2.491039 3.824578 4.932754 4.540220 5.978766 6.045965 2.600734 5.233264 7.273638 3.006748 4.391100 6.625451 1.548375 7.513182 0.000000 3.283229 3.302494 4.764163 5.759679 5.612495 7.023639 6.966633 3.427922 5.840574 8.131580 3.433328 4.782482 7.202589 2.539141 8.224996 1.519697 0.000000 3.729667 2.563717 2.161365 3.105252 1.094465 2.175685 3.129476 2.991501 4.388654 4.441689 4.278522 4.847771 5.408426 3.168946 5.420409 4.682880 5.583036 0.000000 3.931954 2.911655 2.157710 3.111428 1.094860 2.192615 3.144102 2.979095 4.393093 4.458664 4.269531 4.845626 5.417609 3.147372 5.434661 4.396237 5.663605 1.792502 0.000000 6.166184 5.028073 3.142432 3.106456 2.195228 1.094938 2.151752 4.457402 4.386951 2.971553 5.431537 5.412551 4.838076 5.158457 4.261537 6.478015 7.664945 2.920461 2.326859 0.000000 6.025234 4.823321 3.144164 3.107758 2.196424 1.094918 2.152122 4.459274 4.388265 2.971264 5.433441 5.414209 4.838906 5.160703 4.261718 6.662859 7.592444 2.305042 2.933763 1.787737 0.000000 8.387955 7.050063 4.405030 3.366655 4.317427 2.907108 2.154279 5.678576 3.925466 1.085073 6.050386 5.324663 3.431859 6.874971 2.164724 8.186136 9.094263 4.925874 4.945553 3.029509 3.028382 0.000000 4.814038 3.963972 3.399050 3.810563 4.775378 5.770148 5.172409 2.184242 3.396780 6.062912 1.084123 2.127962 4.646756 2.730039 5.834395 2.709932 2.767805 5.117738 5.102577 6.456771 6.461344 7.119644 0.000000 6.870053 5.744635 3.887219 3.379771 5.370090 5.746173 4.600901 3.427998 2.171116 4.949691 2.162082 1.086953 2.825222 4.636611 4.215673 5.009569 5.186986 5.918487 5.915801 6.416929 6.419148 6.024981 2.430060 0.000000 8.560268 7.240934 4.601186 3.379956 5.746320 5.370005 3.887132 4.950170 2.171499 3.427664 4.216385 2.825980 1.086892 6.390837 2.161516 7.164157 7.603138 6.414976 6.423065 5.908274 5.909150 4.317774 4.907915 2.692141 0.000000 9.414861 8.030198 5.174542 3.814514 5.759200 4.753260 3.384286 6.074751 3.419321 2.158060 5.857674 4.676576 2.160627 7.491176 1.087252 8.567547 9.249265 6.433697 6.449336 5.068960 5.068818 2.485570 6.780580 4.945501 2.476415 0.000000 3.657818 3.321268 3.899376 4.815377 4.790289 6.095212 5.982357 2.695148 4.935934 7.111920 2.773204 4.022162 6.267765 2.163628 7.224551 1.096448 2.149334 5.159744 4.595850 6.508029 6.905765 8.058252 2.412999 4.536391 6.723498 8.240793 0.000000 2.358474 2.682964 4.483010 5.686470 4.912291 6.405078 6.676651 3.435731 6.135095 7.957428 4.033180 5.394317 7.522007 2.187624 8.318406 1.094634 2.165259 5.008328 4.554202 6.784443 7.082819 8.804162 3.788230 6.046685 8.114693 9.383027 1.745199 0.000000 2.854196 3.179307 5.173698 6.268524 5.818444 7.281982 7.385596 3.948295 6.493315 8.605270 4.184477 5.539764 7.866118 2.854212 8.807639 2.159105 1.095401 5.585215 5.891017 7.962696 7.725344 9.518730 3.649733 6.012646 8.329220 9.848250 3.057676 2.477416 0.000000 4.091059 4.284641 5.684486 6.624344 6.567230 7.970388 7.865771 4.325879 6.591358 8.995214 4.154737 5.432082 7.917640 3.486650 9.009334 2.157460 1.094396 6.606067 6.529572 8.552444 8.597069 9.979115 3.322691 5.686435 8.227412 10.009417 2.438652 2.527655 1.768822 0.000000 3.946807 3.644868 4.574924 5.384518 5.617796 6.905888 6.656076 3.228199 5.274194 7.720732 2.899136 4.125655 6.577304 2.765065 7.677368 2.194881 1.091771 5.601081 5.859258 7.645319 7.437966 8.722801 2.124144 4.416466 6.889100 8.662341 2.588663 3.094543 1.755859 1.771845 0.000000 0.972075 1.853641 4.636667 5.981284 4.231579 5.690782 6.517411 4.253874 6.918007 7.889401 5.428784 6.655321 8.236744 3.029910 8.650417 3.621365 4.181108 3.631487 4.049506 6.174218 5.895040 8.494576 5.626380 7.560118 9.068808 9.723351 4.601372 3.300710 3.630027 5.004681 4.777262 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0123721 0.3173935 0.2467712</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.90037 -9.90013 -9.89992 -9.89862 -9.89701 -9.89554 -9.89354 -9.89210 -9.89179 -9.88764 -9.88758 -9.87888 -1.01046 -0.82616 -0.79747 -0.74989 -0.74682 -0.69397 -0.67927 -0.65839 -0.65195 -0.59963 -0.56845 -0.56163 -0.53956 -0.52340 -0.51180 -0.46236 -0.45065 -0.43184 -0.42918 -0.42155 -0.40970 -0.39666 -0.38629 -0.37633 -0.36882 -0.36329 -0.35659 -0.34741 -0.34539 -0.33129 -0.32775 -0.31923 -0.30930 -0.30645 -0.29702 -0.29038 -0.28876 -0.27796 -0.25140 -0.23454 -0.21007 -0.20304 -0.17482</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.06790 -0.04947 -0.00678 0.00511 0.04320 0.06603 0.09483 0.09778 0.10134 0.10913 0.11343 0.12489 0.13224 0.13626 0.13703 0.14626 0.15282 0.15999 0.16750 0.17165 0.17975 0.19203 0.19537 0.20229 0.20684 0.21607 0.22270 0.23072 0.23736 0.24389 0.24843 0.26319 0.26430 0.27381 0.28454 0.29305 0.29787 0.29967 0.30830 0.31465 0.33037 0.33189 0.33629 0.34184 0.34438 0.35148 0.35807 0.36647 0.36879 0.37892 0.38717 0.39113 0.39523 0.40446 0.41091 0.41342 0.43775 0.43937 0.45700 0.46083 0.46169 0.47220 0.47985 0.48717 0.49296 0.50005 0.51814 0.53314 0.53589 0.54870 0.55471 0.56603 0.58473 0.59658 0.60800 0.61712 0.63118 0.63295 0.64401 0.65995 0.68872 0.70106 0.71021 0.73272 0.75541 0.79157 0.79224 0.80987 0.84040 0.85682 0.87231 0.90304 0.91826 0.94417 0.96327 0.97285 0.98094 0.99957 1.00908 1.02226 1.02808 1.06028 1.09414 1.10010 1.10789 1.13055 1.13375 1.15511 1.15891 1.16895 1.18797 1.20443 1.22476 1.24388 1.25394 1.29017 1.32570 1.36933 1.44522 1.46429 1.46829 1.54370 1.65332 22.29654 22.50897 22.57032 22.57886 22.59817 22.61941 22.62817 22.66593 22.66739 22.69611 22.72841 22.73621 22.78565 22.82084 22.89907 31.50505 41.46433</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            dictRef="x:label"
                            size="200">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="200">1.13241 0.85931 0.95902 0.92341 1.00584 1.12283 1.29073 0.29896 0.31560 0.49327 1.16006 0.82990 0.91609 0.80360 0.80990 1.04766 0.95021 0.02888 0.24350 0.30398 1.17431 0.81352 0.76044 0.35736 0.95003 0.91949 0.75513 0.00840 -0.04743 0.17717 1.17417 0.81346 0.75779 0.40952 0.95512 0.95317 0.79495 0.13038 0.01357 0.22125 1.17421 0.81414 0.72520 0.61786 0.88403 0.87368 0.94251 0.09578 0.12503 0.26375 1.17421 0.81414 0.72187 0.64254 0.86553 0.90257 0.93297 0.11295 0.14525 0.25672 1.17433 0.81366 0.76281 0.33121 0.95165 0.91463 0.75490 -0.11364 -0.13076 0.19281 1.17422 0.81377 0.75065 0.42855 0.91511 0.93491 0.81348 -0.10422 -0.25902 0.20990 1.17426 0.81377 0.76127 0.35279 0.94206 0.93325 0.78031 -0.13593 -0.34269 0.18525 1.17430 0.81402 0.74767 0.55107 0.94182 0.92820 0.77976 0.11040 0.14650 0.24545 1.17434 0.81394 0.74986 0.56245 0.93948 0.92984 0.76134 0.13260 0.11378 0.25729 1.17433 0.81397 0.74695 0.56538 0.91919 0.93971 0.77097 0.14271 0.17842 0.25692 1.17434 0.81401 0.74936 0.54855 0.91702 0.93992 0.77317 0.06694 0.22451 0.25701 1.17440 0.81379 0.76489 0.41458 0.92453 0.84409 0.79128 -0.00636 0.07563 0.17460 1.17440 0.81411 0.75652 0.50882 0.94288 0.91855 0.75151 0.15128 -0.03438 0.24871 1.17421 0.81421 0.72284 0.66203 0.90144 0.89788 0.89244 0.13364 0.13245 0.15412 1.17420 0.81434 0.72703 0.67779 0.91806 0.90667 0.90353 0.21374 0.19719 0.17745 0.51353 0.22166 0.51534 0.24244 0.51604 0.24742 0.51591 0.24561 0.52154 0.23286 0.52228 0.24012 0.52009 0.23865 0.52019 0.23576 0.52045 0.25333 0.51760 0.26278 0.51314 0.23580 0.51297 0.24554 0.51573 0.26071 0.51809 0.25466 0.49397 0.13401</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2378 -0.8009 -0.1842</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8555</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.8307 -86.0877 -102.3921</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.2114 -0.3940 -1.2402</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.6061 7.3491 -8.9553 1.2114 -0.3940 -1.2402</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">41.4753 -13.2766 -1.0331 -5.1472 -14.0770 7.0710 -4.5686 -9.4782 6.4661 10.7257</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4024.0104 -1290.7373 -179.3438 124.1422 -24.9680 128.4596 -17.2745 -2.1596 -3.1314 -792.2661 -758.8150 -263.7668 -42.5057 -21.8233 14.3614</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.164082"
                                 y3="-1.599695"
                                 z3="-0.210692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.715795"
                                 y3="-1.342263"
                                 z3="-0.109222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.041424"
                                 y3="-0.583421"
                                 z3="-0.099518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.379562"
                                 y3="-0.098543"
                                 z3="-0.035855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.070978"
                                 y3="-2.10387"
                                 z3="0.006726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.595718"
                                 y3="-2.486177"
                                 z3="0.08641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.335892"
                                 y3="-1.15214"
                                 z3="0.080764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.019879"
                                 y3="0.339347"
                                 z3="-0.238201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.740093"
                                 y3="1.283804"
                                 z3="-0.08679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.692239"
                                 y3="-0.828266"
                                 z3="0.155565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.664022"
                                 y3="1.74425"
                                 z3="-0.286601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.651785"
                                 y3="2.210051"
                                 z3="-0.212193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.138015"
                                 y3="1.591686"
                                 z3="-0.007457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.449486"
                                 y3="-0.058223"
                                 z3="-0.330817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.078317"
                                 y3="0.555973"
                                 z3="0.111533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.536093"
                                 y3="0.962068"
                                 z3="-0.63599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.123668"
                                 y3="1.591584"
                                 z3="0.657173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.489988"
                                 y3="-2.439268"
                                 z3="0.897844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.4432"
                                 y3="-2.575367"
                                 z3="-0.850507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.896829"
                                 y3="-3.112139"
                                 z3="-0.775101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.81833"
                                 y3="-3.073655"
                                 z3="0.996692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.462205"
                                 y3="-1.602792"
                                 z3="0.245618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.465076"
                                 y3="2.484216"
                                 z3="-0.376403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.851791"
                                 y3="3.287247"
                                 z3="-0.249997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.470528"
                                 y3="2.635817"
                                 z3="-0.040535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.144124"
                                 y3="0.806319"
                                 z3="0.171854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.138792"
                                 y3="1.7501"
                                 z3="-1.298919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.349041"
                                 y3="0.450127"
                                 z3="-1.178849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.57599"
                                 y3="0.809347"
                                 z3="1.290342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.908781"
                                 y3="2.327065"
                                 z3="0.404639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.345704"
                                 y3="2.106953"
                                 z3="1.248651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.204131"
                                 y3="-2.577832"
                                 z3="-0.056064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 15 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15NO/c1-2-14(16-17)12-8-6-10-4-3-5-11-7-9-13(12)15(10)11/h3-6,8,17H,2,7,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,10,12,6,11,5,9,7,8,3,14,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:32ON2C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s5;s4s6;s3;s4;s7;s8;s9s11;s9;s2s8;s10s13;s14;s16;s5;s5;s6;s6;s10;s11;s12;s13;s15;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 1.474484 0.000000 4.327986 2.859754 0.000000 5.745956 4.280673 1.424700 0.000000 4.270504 2.891296 1.524443 2.394898 0.000000 5.835188 4.464970 2.463916 2.400514 1.573957 0.000000 6.521880 5.058832 2.370764 1.427667 2.457866 1.525629 0.000000 3.694138 2.391773 1.413188 2.447449 2.686869 3.863976 3.686119 0.000000 6.571849 5.172201 2.524315 1.429496 3.777700 3.776718 2.513339 2.921022 0.000000 7.902597 6.434066 3.667896 2.432615 3.842245 2.673734 1.396484 4.870568 2.886252 0.000000 4.841296 3.710498 2.439407 2.763149 3.928650 4.810621 4.186110 1.450079 2.455953 5.078421 0.000000 6.140582 4.895930 2.861594 2.427006 4.358345 4.799451 3.771785 2.508918 1.434598 4.314043 1.397804 0.000000 7.971627 6.548702 3.785292 2.439229 4.802504 4.360786 2.860028 4.348526 1.433622 2.487952 3.815322 2.570142 0.000000 2.308767 1.329956 2.556162 3.840603 3.263640 4.736318 4.926042 1.486746 4.406036 6.208890 2.537468 3.844089 5.834974 0.000000 8.525719 7.057761 4.199912 2.780898 4.810874 3.926653 2.440213 5.114767 2.456901 1.437745 4.905129 3.818624 1.403933 6.571538 0.000000 2.671680 2.502062 3.933824 5.064456 4.777449 6.224768 6.282023 2.622470 5.314440 7.488701 2.997111 4.390375 6.733141 1.521460 7.661785 0.000000 3.307428 3.343190 4.759330 5.798478 5.628011 7.047360 7.041745 3.464577 5.918775 8.197297 3.589312 4.893184 7.292034 2.549681 8.285093 1.553643 0.000000 3.928448 2.678025 2.172855 3.137834 1.105110 2.238481 3.210906 3.048292 4.450172 4.542833 4.351438 4.914467 5.498232 3.319429 5.518982 4.816688 5.432248 0.000000 3.899521 2.689747 2.183276 3.181317 1.105232 2.245652 3.258250 3.033651 4.499248 4.600696 4.361863 4.950420 5.558792 3.260563 5.583451 4.703770 5.760418 1.754264 0.000000 6.272216 4.985194 3.208326 3.145761 2.227463 1.106661 2.183318 4.550627 4.452264 3.050527 5.511906 5.494789 4.925016 5.330501 4.358905 6.792286 7.773210 2.991387 2.401988 0.000000 6.278502 4.977856 3.249667 3.179617 2.230192 1.106029 2.190666 4.607492 4.490825 3.043157 5.569661 5.544347 4.951292 5.391601 4.366377 6.900910 7.562213 2.395945 2.962255 1.773949 0.000000 8.638348 7.191486 4.549894 3.441610 4.426174 3.003742 2.179787 5.836029 3.981561 1.095832 6.145254 5.409867 3.467306 7.105592 2.196728 8.445621 9.170094 5.064514 5.119608 3.146609 3.117311 0.000000 4.898002 4.034553 3.428790 3.857276 4.853532 5.855549 5.280098 2.194940 3.434817 6.152513 1.094212 2.140848 4.703315 2.726745 5.889431 2.583299 2.988843 5.178338 5.183472 6.540684 6.599702 7.226562 0.000000 7.003051 5.846353 3.957450 3.433362 5.453413 5.830868 4.692560 3.491905 2.197613 5.016978 2.163301 1.096259 2.856672 4.700759 4.242763 4.980861 5.334174 5.992569 6.033893 6.505381 6.553588 6.098623 2.455343 0.000000 8.732456 7.355299 4.703799 3.442221 5.832993 5.455809 3.956100 5.047436 2.196471 3.476705 4.236738 2.855881 1.096298 6.510659 2.172161 7.228330 7.697339 6.505592 6.567326 6.004591 6.033546 4.362466 4.949341 2.706663 0.000000 9.621744 8.153143 5.295523 3.877351 5.850921 4.841386 3.424913 6.195252 3.447074 2.186345 5.901225 4.722188 2.161811 7.659179 1.096475 8.719119 9.313653 6.542486 6.610538 5.176482 5.176434 2.504850 6.840866 4.975649 2.488592 0.000000 3.668322 3.340212 4.122822 5.042651 5.182704 6.502366 6.348124 2.757741 5.048782 7.444896 2.673819 3.970013 6.410247 2.163885 7.449965 1.103774 2.195769 5.421507 5.116342 7.019490 7.287764 8.450008 2.047263 4.403159 6.786099 8.465258 0.000000 2.274490 2.650331 4.637819 5.867228 5.240711 6.750031 6.988720 3.461272 6.242208 8.250887 4.006273 5.388879 7.663636 2.141469 8.526233 1.103478 2.173636 5.249147 4.951466 7.201641 7.428761 9.158692 3.619212 5.996721 8.198699 9.595387 1.780183 0.000000 2.868145 3.169942 5.019166 6.168603 5.632834 7.099290 7.285919 3.899137 6.481860 8.504887 4.320218 5.616869 7.861438 2.811202 8.737896 2.194417 1.103356 5.234784 5.754953 7.844839 7.486739 9.412695 3.906535 6.162259 8.357852 9.784255 3.107222 2.505485 0.000000 4.043841 4.305486 5.764515 6.754322 6.677538 8.097967 8.043323 4.414501 6.748142 9.164917 4.339984 5.595898 8.090830 3.504088 9.164639 2.197817 1.105038 6.518198 6.749122 8.791647 8.647099 10.162895 3.534661 5.876622 8.396805 10.169944 2.523462 2.518659 1.788487 0.000000 4.066776 3.760013 4.530818 5.370503 5.563014 6.845824 6.653284 3.277899 5.322246 7.703440 3.111265 4.257302 6.624343 2.825937 7.669072 2.213342 1.104844 5.380177 5.895348 7.669332 7.319115 8.702398 2.513939 4.610640 6.957207 8.656115 2.580750 3.105562 1.788610 1.789976 0.000000 0.991093 1.935097 4.690874 6.109411 4.301760 5.802322 6.695014 4.322333 7.088509 8.090638 5.591592 6.821152 8.443597 3.082644 8.857074 3.648764 4.230745 3.837186 3.843923 6.166377 6.133854 8.726230 5.764491 7.745909 9.278080 9.944561 4.627162 3.232674 3.663887 4.976624 4.938258 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9779585 0.3046416 0.2373769</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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 8778 NPrTT= 44953 LenC2= 8025 LenP2D= 26755.</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= 200 RedAO= T EigKep= 2.84D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-709.292412481792</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.372011381539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079598899747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.511137130653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139125749114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.138835890062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.372301240591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.528880022761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.390044132699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.571067707535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042187684774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.571966325972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000898618438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.572209369842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000243043870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.572236254439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026884597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.572239184623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002930183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.572294255558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055070936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.572294394500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.572294394177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.572294628251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000234074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.572294642646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.572294643789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.572294643825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.572294643842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-709.572294644</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.072324035797e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.946072941288e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.382269247502e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=206216264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141014 IEndB=      141014 NGot=   402653184 MDV=   200497121</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200497121 LenY=   200456680</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=  20100 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">-9.35496281e-02 -3.15099097e-01 -7.24844691e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.033725106 0.005047311 -0.009413140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045373943 0.006895324 0.006278430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038752913 -0.009903708 0.001683443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000303725 0.009647258 0.000599732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008046676 -0.007961955 0.003809437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001974796 -0.000906449 -0.002593331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042321274 -0.029169889 -0.000665299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015207734 -0.014610606 0.002054098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005912124 0.011645724 0.000969457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004168123 -0.014619560 -0.000776782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024629414 0.028610302 -0.001750678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020773209 0.009049412 -0.000317844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021178240 0.001849136 0.000485073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039850359 0.002757178 -0.012805626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000271592 0.021741664 0.001007176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021578018 -0.003881294 -0.001643918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012524423 0.000730519 0.006743808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008265930 -0.000951511 -0.000803886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008295290 -0.003126836 -0.001726504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004242205 -0.006305714 -0.002994449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003058286 -0.006343038 0.002496579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005542541 -0.005136752 -0.000101029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007171167 0.001183877 0.000099597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001298574 0.006112182 0.000517540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001627996 0.006256008 0.000328880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005709363 0.001956093 0.000259561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005210480 0.003411526 -0.003712813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004504478 -0.006003314 0.001358361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003797033 -0.002847111 0.003914543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004839246 0.005469200 -0.002071315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005763071 0.004451677 0.002652535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005403330 -0.015046654 0.006118365</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045373943</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012548533</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-709.596141854833</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.596157363994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015509161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.596155849673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001514320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.596157600876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001751202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.596157631406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.596157638693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.596157639696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.596157639694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.596157639685</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">-709.596157640</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.059816409799e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.903656451120e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.361812520139e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=206216264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141014 IEndB=      141014 NGot=   402653184 MDV=   200497121</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200497121 LenY=   200456680</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=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T00:50:33.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.401390 -0.093787 0.131573 -0.223370 -0.516179 -0.568744 0.348392 0.322636 0.535661 -0.439213 -0.434916 -0.508562 -0.464840 0.028571 -0.232383 -0.485249 -0.709992 0.264801 0.242215 0.236544 0.238474 0.245607 0.237600 0.241255 0.244048 0.226220 0.219627 0.251068 0.241492 0.223563 0.227253 0.372024</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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>
                           <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">8   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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="200">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="200">1.13252 0.85925 0.96369 0.93538 0.96905 1.07899 1.32813 0.31898 0.29716 0.54854 1.16024 0.82971 0.92645 0.84200 0.76806 1.07347 0.90711 0.05266 0.23190 0.30930 1.17440 0.81363 0.75628 0.43120 0.92519 0.90648 0.74267 0.00129 -0.06806 0.18710 1.17431 0.81359 0.75093 0.50493 0.92226 0.92768 0.77928 0.10347 -0.00844 0.23262 1.17427 0.81413 0.72513 0.64301 0.87598 0.86133 0.93377 0.09977 0.13049 0.25633 1.17426 0.81416 0.71999 0.66945 0.85250 0.89237 0.92782 0.12748 0.14699 0.23789 1.17441 0.81376 0.76015 0.38939 0.93469 0.89518 0.74752 -0.11192 -0.12962 0.20323 1.17432 0.81384 0.74509 0.50436 0.89250 0.91291 0.80576 -0.09887 -0.26629 0.22129 1.17435 0.81382 0.75800 0.41568 0.92624 0.91713 0.76868 -0.14247 -0.36580 0.19421 1.17435 0.81408 0.74637 0.57215 0.92975 0.91438 0.77776 0.11150 0.14270 0.25163 1.17438 0.81396 0.74922 0.57432 0.93774 0.91229 0.75914 0.11899 0.12008 0.26168 1.17436 0.81399 0.74705 0.56893 0.91441 0.93299 0.77114 0.14536 0.16701 0.25587 1.17437 0.81404 0.74983 0.55322 0.90711 0.93666 0.77132 0.07209 0.21461 0.25742 1.17445 0.81378 0.76999 0.40142 0.91854 0.86453 0.76162 -0.01011 0.02763 0.20573 1.17443 0.81414 0.75630 0.51811 0.93745 0.90799 0.74967 0.14414 -0.03262 0.24989 1.17422 0.81422 0.72096 0.67299 0.90179 0.89673 0.88749 0.13988 0.14410 0.13475 1.17426 0.81437 0.72550 0.69076 0.91269 0.91553 0.87149 0.21751 0.22262 0.14905 0.50888 0.23912 0.50900 0.24378 0.51054 0.25545 0.51086 0.25627 0.51605 0.24306 0.51850 0.25575 0.51555 0.24891 0.51557 0.24485 0.51631 0.26410 0.51473 0.27245 0.50822 0.23698 0.50939 0.24770 0.51107 0.26850 0.51143 0.26410 0.48588 0.14874</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O N C C C C C C C C C C C C C 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="32">-0.431691 -0.100890 0.129821 -0.200635 -0.514210 -0.562929 0.323211 0.295101 0.540180 -0.434669 -0.421804 -0.491101 -0.450671 0.072432 -0.219509 -0.487126 -0.693782 0.252000 0.247223 0.234005 0.232873 0.240894 0.225750 0.235540 0.239580 0.219595 0.212818 0.254802 0.242914 0.220423 0.224474 0.365380</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">7.38921085e-03 -2.32131322e-01 1.36677730e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0188 -0.5900 0.0347</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5913</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.8105 -85.1191 -104.0356</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6288 0.5452 -1.3808</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.8446 8.5360 -10.3805 0.6288 0.5452 -1.3808</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">47.4032 -15.4637 18.3444 -6.5135 -11.8665 9.9483 -2.0970 -7.5027 4.2512 2.8812</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4175.1217 -1317.7027 -195.1793 119.0665 -34.8834 137.8689 1.7054 -47.4373 10.0296 -802.3958 -810.8336 -280.3136 -15.1946 -13.1039 6.1987</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">-709.5961576</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.357E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.773E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.3713942,6.3462741,-7.7176683,0.4674673,0.4053422,-1.0266176</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H15N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0073892 -0.2321313 0.0136678</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.16408236"
                        y3="-1.59969495"
                        z3="-0.21069232">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000036452 -0.000025826 0.000011240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006371 -0.000039222 -0.000011199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000041602 -0.000025913 -0.000024148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000023146 0.000118117 0.000008039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000170223 0.000000716 0.000082508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000117481 0.000083060 -0.000107057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000025652 -0.000079961 0.000029623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000119014 -0.000099515 0.000071775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012308 -0.000116639 0.000008922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000058827 -0.000028390 -0.000013265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000011776 0.000084390 0.000007452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000020312 0.000024883 -0.000014531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000018957 0.000000774 -0.000007158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000037375 0.000103690 -0.000108715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000031587 0.000049381 0.000000569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000066404 -0.000082056 0.000003831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000056642 0.000003816 0.000080267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000026651 -0.000020488 -0.000035860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000020066 0.000015854 -0.000018613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000017059 -0.000025007 0.000042724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000014769 0.000017147 0.000020126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006061 0.000015848 -0.000011654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000027771 -0.000028922 0.000011779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000012958 -0.000011152 0.000007281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000018485 0.000000398 0.000001071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008922 -0.000025657 -0.000000329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000023671 0.000011110 0.000009772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000008397 0.000004792 -0.000008504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000024850 0.000022227 -0.000021559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000034235 0.000004957 -0.000013127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000007204 0.000003875 -0.000008986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000008949 0.000043716 0.000007727</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.7157949"
                        y3="-1.34226276"
                        z3="-0.10922164"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.04142429"
                        y3="-0.58342094"
                        z3="-0.09951798"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.37956152"
                        y3="-0.09854304"
                        z3="-0.03585517"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.07097825"
                        y3="-2.10386975"
                        z3="0.00672561"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.59571789"
                        y3="-2.4861773"
                        z3="0.08641035"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.33589163"
                        y3="-1.15213991"
                        z3="0.08076382"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.01987936"
                        y3="0.33934697"
                        z3="-0.23820143"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.74009254"
                        y3="1.28380392"
                        z3="-0.08679005"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.69223898"
                        y3="-0.82826571"
                        z3="0.15556468"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.66402231"
                        y3="1.74424976"
                        z3="-0.28660062"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.65178531"
                        y3="2.2100506"
                        z3="-0.21219317"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.13801472"
                        y3="1.59168559"
                        z3="-0.00745679"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.44948572"
                        y3="-0.0582234"
                        z3="-0.33081735"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.07831688"
                        y3="0.55597254"
                        z3="0.11153328"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.53609331"
                        y3="0.96206759"
                        z3="-0.63599041"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.12366772"
                        y3="1.59158372"
                        z3="0.65717268"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.48998816"
                        y3="-2.43926772"
                        z3="0.89784417"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.4432001"
                        y3="-2.57536741"
                        z3="-0.85050676"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.89682883"
                        y3="-3.11213917"
                        z3="-0.77510091"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.81832973"
                        y3="-3.07365547"
                        z3="0.9966924"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.46220478"
                        y3="-1.60279206"
                        z3="0.24561815"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.4650756"
                        y3="2.48421561"
                        z3="-0.37640284"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.8517907"
                        y3="3.28724707"
                        z3="-0.24999693"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.47052845"
                        y3="2.63581668"
                        z3="-0.0405353"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.14412405"
                        y3="0.8063192"
                        z3="0.17185377"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.13879193"
                        y3="1.75010024"
                        z3="-1.29891891"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.34904084"
                        y3="0.45012677"
                        z3="-1.17884936"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.57599029"
                        y3="0.80934687"
                        z3="1.29034245"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.90878113"
                        y3="2.32706467"
                        z3="0.40463939"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.34570427"
                        y3="2.10695348"
                        z3="1.24865092"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.20413057"
                        y3="-2.57783167"
                        z3="-0.05606374"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H15NO/c1-2-14(16-17)12-8-6-10-4-3-5-11-7-9-13(12)15(10)11/h3-6,8,17H,2,7,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,10,12,6,11,5,9,7,8,3,14,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:32ON2C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s5;s4s6;s3;s4;s7;s8;s9s11;s9;s2s8;s10s13;s14;s16;s5;s5;s6;s6;s10;s11;s12;s13;s15;s16;s16;s17;s17;s17;s1;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146042</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H15NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.16408"
                        y3="-1.5997"
                        z3="-0.21069"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.7158"
                        y3="-1.34226"
                        z3="-0.10922"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.04142"
                        y3="-0.58342"
                        z3="-0.09952"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.37956"
                        y3="-0.09854"
                        z3="-0.03586"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.07098"
                        y3="-2.10387"
                        z3="0.00673"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.59572"
                        y3="-2.48618"
                        z3="0.08641"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.33589"
                        y3="-1.15214"
                        z3="0.08076"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.01988"
                        y3="0.33935"
                        z3="-0.2382"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.74009"
                        y3="1.2838"
                        z3="-0.08679"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.69224"
                        y3="-0.82827"
                        z3="0.15557"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.66402"
                        y3="1.74425"
                        z3="-0.2866"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.65179"
                        y3="2.21005"
                        z3="-0.21219"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.13802"
                        y3="1.59169"
                        z3="-0.00746"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.44949"
                        y3="-0.05822"
                        z3="-0.33082"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.07832"
                        y3="0.55597"
                        z3="0.11153"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.53609"
                        y3="0.96207"
                        z3="-0.63599"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.12367"
                        y3="1.59158"
                        z3="0.65717"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.48999"
                        y3="-2.43927"
                        z3="0.89784"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.4432"
                        y3="-2.57537"
                        z3="-0.85051"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.89683"
                        y3="-3.11214"
                        z3="-0.7751"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.81833"
                        y3="-3.07366"
                        z3="0.99669"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.4622"
                        y3="-1.60279"
                        z3="0.24562"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.46508"
                        y3="2.48422"
                        z3="-0.3764"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.85179"
                        y3="3.28725"
                        z3="-0.2500"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.47053"
                        y3="2.63582"
                        z3="-0.04054"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.14412"
                        y3="0.80632"
                        z3="0.17185"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.13879"
                        y3="1.7501"
                        z3="-1.29892"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.34904"
                        y3="0.45013"
                        z3="-1.17885"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.57599"
                        y3="0.80935"
                        z3="1.29034"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.90878"
                        y3="2.32707"
                        z3="0.40464"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.3457"
                        y3="2.10695"
                        z3="1.24865"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.20413"
                        y3="-2.57783"
                        z3="-0.05606"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <formula concise="C 15 H 15 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</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/C15H15NO/c1-2-14(16-17)12-8-6-10-4-3-5-11-7-9-13(12)15(10)11/h3-6,8,17H,2,7,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,10,12,6,11,5,9,7,8,3,14,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:32ON2C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s5;s4s6;s3;s4;s7;s8;s9s11;s9;s2s8;s10s13;s14;s16;s5;s5;s6;s6;s10;s11;s12;s13;s15;s16;s16;s17;s17;s17;s1;/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-31489.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=000146042-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">000146042</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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="32">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="32">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000209 0.000048 0.019224 0.006310</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">-1.499797e-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">1126.2660923737</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">468</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.164082"
                                 y3="-1.599695"
                                 z3="-0.210692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.715795"
                                 y3="-1.342263"
                                 z3="-0.109222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.041424"
                                 y3="-0.583421"
                                 z3="-0.099518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.379562"
                                 y3="-0.098543"
                                 z3="-0.035855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.070978"
                                 y3="-2.10387"
                                 z3="0.006726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.595718"
                                 y3="-2.486177"
                                 z3="0.08641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.335892"
                                 y3="-1.15214"
                                 z3="0.080764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.019879"
                                 y3="0.339347"
                                 z3="-0.238201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.740093"
                                 y3="1.283804"
                                 z3="-0.08679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.692239"
                                 y3="-0.828266"
                                 z3="0.155565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.664022"
                                 y3="1.74425"
                                 z3="-0.286601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.651785"
                                 y3="2.210051"
                                 z3="-0.212193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.138015"
                                 y3="1.591686"
                                 z3="-0.007457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.449486"
                                 y3="-0.058223"
                                 z3="-0.330817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.078317"
                                 y3="0.555973"
                                 z3="0.111533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.536093"
                                 y3="0.962068"
                                 z3="-0.63599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.123668"
                                 y3="1.591584"
                                 z3="0.657173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.489988"
                                 y3="-2.439268"
                                 z3="0.897844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.4432"
                                 y3="-2.575367"
                                 z3="-0.850507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.896829"
                                 y3="-3.112139"
                                 z3="-0.775101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.81833"
                                 y3="-3.073655"
                                 z3="0.996692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.462205"
                                 y3="-1.602792"
                                 z3="0.245618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.465076"
                                 y3="2.484216"
                                 z3="-0.376403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.851791"
                                 y3="3.287247"
                                 z3="-0.249997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.470528"
                                 y3="2.635817"
                                 z3="-0.040535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.144124"
                                 y3="0.806319"
                                 z3="0.171854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.138792"
                                 y3="1.7501"
                                 z3="-1.298919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.349041"
                                 y3="0.450127"
                                 z3="-1.178849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.57599"
                                 y3="0.809347"
                                 z3="1.290342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.908781"
                                 y3="2.327065"
                                 z3="0.404639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.345704"
                                 y3="2.106953"
                                 z3="1.248651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.204131"
                                 y3="-2.577832"
                                 z3="-0.056064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 15 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15NO/c1-2-14(16-17)12-8-6-10-4-3-5-11-7-9-13(12)15(10)11/h3-6,8,17H,2,7,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,10,12,6,11,5,9,7,8,3,14,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:32ON2C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s5;s4s6;s3;s4;s7;s8;s9s11;s9;s2s8;s10s13;s14;s16;s5;s5;s6;s6;s10;s11;s12;s13;s15;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 1.474484 0.000000 4.327985 2.859754 0.000000 5.745956 4.280674 1.424701 0.000000 4.270503 2.891296 1.524443 2.394899 0.000000 5.835188 4.464970 2.463915 2.400514 1.573957 0.000000 6.521880 5.058832 2.370765 1.427667 2.457866 1.525629 0.000000 3.694138 2.391773 1.413187 2.447449 2.686869 3.863975 3.686119 0.000000 6.571849 5.172202 2.524315 1.429496 3.777701 3.776718 2.513339 2.921022 0.000000 7.902596 6.434066 3.667897 2.432614 3.842245 2.673734 1.396484 4.870568 2.886252 0.000000 4.841296 3.710498 2.439407 2.763150 3.928650 4.810621 4.186110 1.450079 2.455953 5.078421 0.000000 6.140582 4.895930 2.861594 2.427007 4.358346 4.799451 3.771786 2.508918 1.434599 4.314044 1.397804 0.000000 7.971627 6.548702 3.785293 2.439229 4.802505 4.360786 2.860029 4.348526 1.433622 2.487953 3.815322 2.570142 0.000000 2.308767 1.329956 2.556162 3.840604 3.263640 4.736319 4.926043 1.486747 4.406037 6.208890 2.537468 3.844089 5.834975 0.000000 8.525718 7.057761 4.199913 2.780898 4.810875 3.926653 2.440213 5.114767 2.456901 1.437746 4.905129 3.818625 1.403933 6.571539 0.000000 2.671681 2.502062 3.933823 5.064457 4.777449 6.224768 6.282024 2.622470 5.314440 7.488701 2.997111 4.390374 6.733141 1.521460 7.661785 0.000000 3.307429 3.343191 4.759330 5.798479 5.628012 7.047360 7.041746 3.464578 5.918775 8.197298 3.589313 4.893184 7.292035 2.549681 8.285093 1.553643 0.000000 3.928448 2.678025 2.172855 3.137834 1.105109 2.238481 3.210906 3.048292 4.450172 4.542833 4.351439 4.914468 5.498233 3.319430 5.518982 4.816689 5.432248 0.000000 3.899521 2.689747 2.183276 3.181317 1.105232 2.245652 3.258250 3.033650 4.499248 4.600695 4.361862 4.950420 5.558792 3.260564 5.583451 4.703770 5.760419 1.754264 0.000000 6.272215 4.985194 3.208326 3.145761 2.227463 1.106661 2.183318 4.550627 4.452264 3.050527 5.511906 5.494789 4.925017 5.330501 4.358905 6.792287 7.773211 2.991387 2.401988 0.000000 6.278502 4.977856 3.249667 3.179617 2.230192 1.106029 2.190665 4.607491 4.490824 3.043156 5.569661 5.544347 4.951292 5.391601 4.366377 6.900910 7.562213 2.395944 2.962255 1.773949 0.000000 8.638348 7.191486 4.549895 3.441610 4.426175 3.003742 2.179787 5.836029 3.981561 1.095832 6.145254 5.409867 3.467307 7.105592 2.196728 8.445621 9.170094 5.064514 5.119608 3.146609 3.117311 0.000000 4.898002 4.034554 3.428791 3.857277 4.853533 5.855550 5.280099 2.194940 3.434818 6.152514 1.094213 2.140848 4.703316 2.726745 5.889432 2.583299 2.988843 5.178339 5.183472 6.540685 6.599703 7.226562 0.000000 7.003051 5.846354 3.957450 3.433362 5.453413 5.830868 4.692560 3.491905 2.197613 5.016978 2.163300 1.096259 2.856672 4.700759 4.242762 4.980861 5.334175 5.992569 6.033892 6.505381 6.553587 6.098623 2.455343 0.000000 8.732456 7.355299 4.703799 3.442221 5.832993 5.455809 3.956100 5.047435 2.196471 3.476706 4.236737 2.855881 1.096298 6.510659 2.172161 7.228329 7.697339 6.505592 6.567325 6.004591 6.033545 4.362466 4.949341 2.706662 0.000000 9.621743 8.153143 5.295523 3.877350 5.850921 4.841386 3.424913 6.195251 3.447073 2.186345 5.901225 4.722189 2.161811 7.659179 1.096474 8.719119 9.313654 6.542485 6.610538 5.176482 5.176433 2.504849 6.840866 4.975649 2.488593 0.000000 3.668322 3.340212 4.122821 5.042652 5.182704 6.502366 6.348125 2.757742 5.048783 7.444896 2.673819 3.970013 6.410248 2.163885 7.449965 1.103774 2.195770 5.421507 5.116342 7.019489 7.287764 8.450008 2.047263 4.403159 6.786099 8.465258 0.000000 2.274491 2.650331 4.637818 5.867228 5.240711 6.750031 6.988720 3.461273 6.242208 8.250887 4.006273 5.388879 7.663636 2.141468 8.526233 1.103478 2.173636 5.249147 4.951466 7.201642 7.428761 9.158692 3.619211 5.996722 8.198699 9.595387 1.780182 0.000000 2.868145 3.169942 5.019166 6.168603 5.632834 7.099289 7.285920 3.899137 6.481860 8.504887 4.320218 5.616869 7.861438 2.811201 8.737896 2.194417 1.103355 5.234784 5.754952 7.844839 7.486739 9.412695 3.906534 6.162259 8.357851 9.784255 3.107222 2.505484 0.000000 4.043841 4.305486 5.764515 6.754322 6.677538 8.097967 8.043323 4.414502 6.748142 9.164917 4.339984 5.595897 8.090830 3.504087 9.164639 2.197817 1.105038 6.518199 6.749122 8.791647 8.647099 10.162895 3.534661 5.876622 8.396805 10.169944 2.523462 2.518658 1.788488 0.000000 4.066776 3.760013 4.530818 5.370503 5.563014 6.845823 6.653283 3.277899 5.322247 7.703440 3.111265 4.257301 6.624343 2.825936 7.669072 2.213342 1.104844 5.380177 5.895347 7.669332 7.319114 8.702398 2.513939 4.610640 6.957206 8.656115 2.580750 3.105562 1.788609 1.789976 0.000000 0.991093 1.935097 4.690874 6.109412 4.301760 5.802323 6.695015 4.322334 7.088510 8.090638 5.591593 6.821152 8.443598 3.082645 8.857074 3.648764 4.230746 3.837186 3.843923 6.166377 6.133855 8.726230 5.764492 7.745909 9.278080 9.944561 4.627162 3.232674 3.663887 4.976625 4.938258 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H15NO</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="3.98164"
                                 y3="1.617671"
                                 z3="-0.089292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.53454"
                                 y3="1.344871"
                                 z3="-0.014548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.213574"
                                 y3="0.554532"
                                 z3="-0.052268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.54721"
                                 y3="0.055118"
                                 z3="-0.010162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.262432"
                                 y3="2.075743"
                                 z3="0.034083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.792704"
                                 y3="2.441441"
                                 z3="0.077366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.51755"
                                 y3="1.099008"
                                 z3="0.073303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.860698"
                                 y3="-0.357614"
                                 z3="-0.157276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.891033"
                                 y3="-1.331813"
                                 z3="-0.051038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.871432"
                                 y3="0.760503"
                                 z3="0.124128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.521748"
                                 y3="-1.767012"
                                 z3="-0.195235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.790001"
                                 y3="-2.246962"
                                 z3="-0.142167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.286753"
                                 y3="-1.65475"
                                 z3="0.003256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.287362"
                                 y3="0.055198"
                                 z3="-0.225329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.240918"
                                 y3="-0.628527"
                                 z3="0.089649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.391494"
                                 y3="-0.956235"
                                 z3="-0.49502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.959053"
                                 y3="-1.562833"
                                 z3="0.817886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.276046"
                                 y3="2.42862"
                                 z3="0.932295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.264152"
                                 y3="2.542438"
                                 z3="-0.818232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.082828"
                                 y3="3.053145"
                                 z3="-0.798044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.040818"
                                 y3="3.037583"
                                 z3="0.975338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.651769"
                                 y3="1.527177"
                                 z3="0.188423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.33277"
                                 y3="-2.49877"
                                 z3="-0.259074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.97705"
                                 y3="-3.326775"
                                 z3="-0.170459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.606741"
                                 y3="-2.702968"
                                 z3="-0.02347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.304867"
                                 y3="-0.890351"
                                 z3="0.131078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.016973"
                                 y3="-1.756962"
                                 z3="-1.155995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.209763"
                                 y3="-0.441758"
                                 z3="-1.027387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.389264"
                                 y3="-0.767636"
                                 z3="1.45032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.757477"
                                 y3="-2.292312"
                                 z3="0.590977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.174785"
                                 y3="-2.079731"
                                 z3="1.399624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.007457"
                                 y3="2.598049"
                                 z3="0.053735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 15 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15NO/c1-2-14(16-17)12-8-6-10-4-3-5-11-7-9-13(12)15(10)11/h3-6,8,17H,2,7,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,10,12,6,11,5,9,7,8,3,14,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:32ON2C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s5;s4s6;s3;s4;s7;s8;s9s11;s9;s2s8;s10s13;s14;s16;s5;s5;s6;s6;s10;s11;s12;s13;s15;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9779583 0.3046416 0.2373769</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= 8778 NPrTT= 44953 LenC2= 8025 LenP2D= 26755.</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= 200 RedAO= T EigKep= 2.84D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-709.342118676416</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.403767755374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061649078957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.524111773837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120344018463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.121395522219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.402716251618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.553554394749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.432158872530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.595316573926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041762179177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.595955240673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000638666747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.596088310116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133069442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.596102641529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014331413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.596156337472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053695943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.596154865753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001471719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.596156901999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002036246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.596156846883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000055116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.596156927427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.596156929222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.596156929348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.596156929369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.596156929371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-709.596156929</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.059816299412e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.903656321045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.361812441801e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=206216596.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141346 IEndB=      141346 NGot=   939524096 MDV=   737367701</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737367701 LenY=   737327260</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=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523572 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=206084726.</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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 8.48D-15 1.01D-09 XBig12= 8.24D+02 1.51D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 8.48D-15 1.01D-09 XBig12= 1.46D+02 1.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 8.48D-15 1.01D-09 XBig12= 9.29D-01 1.23D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 8.48D-15 1.01D-09 XBig12= 2.66D-04 1.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 8.48D-15 1.01D-09 XBig12= 5.09D-08 2.01D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 8.48D-15 1.01D-09 XBig12= 5.68D-12 2.91D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.48D-15 1.01D-09 XBig12= 2.33D-15 3.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 459 with 99 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 185.51 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">279.217 9.292 192.440 -4.305 3.855 84.875</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">555.509 36.778 414.203 -14.108 14.956 137.376</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">PT2116.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T07:52:43.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.79595 -14.03976 -9.94239 -9.91874 -9.91373 -9.91282 -9.91068 -9.90660 -9.90638 -9.90310 -9.90224 -9.90179 -9.90143 -9.90126 -9.89987 -9.89638 -9.88573 -0.97232 -0.81192 -0.79429 -0.74138 -0.73833 -0.69136 -0.67253 -0.65744 -0.64589 -0.59758 -0.56738 -0.56085 -0.53446 -0.51643 -0.50581 -0.45550 -0.44334 -0.43154 -0.42683 -0.41052 -0.40548 -0.39265 -0.38324 -0.37518 -0.36499 -0.35947 -0.35846 -0.34743 -0.33679 -0.32658 -0.32182 -0.31618 -0.31223 -0.30749 -0.29858 -0.29010 -0.28753 -0.27998 -0.24956 -0.23379 -0.22241 -0.20444 -0.17891</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.07528 -0.05347 -0.01415 0.00005 0.02099 0.06119 0.07222 0.09264 0.09721 0.10441 0.11225 0.11812 0.12584 0.12803 0.13027 0.13823 0.14465 0.15448 0.16383 0.16509 0.17520 0.18329 0.18793 0.19228 0.19899 0.21104 0.21511 0.21817 0.22980 0.24039 0.24796 0.25448 0.26381 0.26516 0.27489 0.28559 0.28904 0.29716 0.30166 0.30525 0.31620 0.32128 0.32210 0.32865 0.33661 0.34455 0.34788 0.35796 0.35944 0.37216 0.37406 0.38660 0.39606 0.39746 0.40287 0.41234 0.41739 0.43308 0.43453 0.44566 0.45565 0.46295 0.46781 0.47664 0.48173 0.48723 0.50965 0.51592 0.52365 0.53741 0.54870 0.55664 0.56127 0.59211 0.60107 0.61302 0.61725 0.62642 0.63082 0.63402 0.66568 0.68423 0.69066 0.71846 0.73285 0.77131 0.78762 0.79087 0.83721 0.85208 0.87317 0.90955 0.93264 0.94274 0.96487 0.97166 0.97472 1.00072 1.01105 1.01657 1.02849 1.06377 1.07477 1.09474 1.10405 1.11308 1.12818 1.14920 1.16190 1.17157 1.18297 1.19389 1.20701 1.24284 1.25613 1.26189 1.30386 1.39463 1.42384 1.44327 1.49892 1.53865 1.64662 22.29061 22.49808 22.55930 22.57040 22.59278 22.61558 22.61942 22.64797 22.66814 22.68761 22.70940 22.72330 22.77077 22.79097 22.84121 31.50773 41.45452</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O N C C C C C C C C C C C C C 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="32">-0.431694 -0.100908 0.129850 -0.200663 -0.514202 -0.562942 0.323275 0.295071 0.540170 -0.434662 -0.421785 -0.491109 -0.450660 0.072494 -0.219526 -0.487164 -0.693781 0.251988 0.247214 0.234009 0.232876 0.240894 0.225731 0.235542 0.239578 0.219602 0.212814 0.254801 0.242913 0.220424 0.224473 0.365378</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.066316 -0.100908 0.129850 -0.200663 -0.015000 -0.096057 0.323275 0.295071 0.540170 -0.193768 -0.196054 -0.255567 -0.211082 0.072494 0.000076 -0.019549 -0.005970</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.02504190e-02 2.32186870e-01 1.06152032e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.79217163e+02 9.29209833e+00 1.92439869e+02 -4.30478716e+00 3.85466701e+00 8.48745716e+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">-0.0008 -0.0006 -0.0005 3.0255 5.7645 9.2492 31.4757 62.0854 80.8144</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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