<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278470</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.96006"
                        y3="1.29501"
                        z3="-1.50601"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.03936"
                        y3="-0.91436"
                        z3="-2.31879"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.60435"
                        y3="-0.38131"
                        z3="0.0039"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.04963"
                        y3="-0.08613"
                        z3="0.14648"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.31279"
                        y3="0.30804"
                        z3="0.70098"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.25084"
                        y3="-1.4963"
                        z3="-0.9592"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.76432"
                        y3="0.09466"
                        z3="0.61846"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.8127"
                        y3="0.23621"
                        z3="-0.98719"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.65983"
                        y3="-0.12629"
                        z3="1.41001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.52128"
                        y3="0.60676"
                        z3="-0.45659"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.44563"
                        y3="-0.60121"
                        z3="1.62682"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.17287"
                        y3="0.52323"
                        z3="-0.85332"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.02261"
                        y3="0.15663"
                        z3="1.53592"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.91202"
                        y3="0.43279"
                        z3="-0.53911"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.82896"
                        y3="-0.78507"
                        z3="1.55715"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.77983"
                        y3="0.48358"
                        z3="0.40663"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.55731"
                        y3="-0.26839"
                        z3="0.47794"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.01652"
                        y3="1.09305"
                        z3="1.40392"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.0912"
                        y3="-2.22709"
                        z3="-1.01032"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.63129"
                        y3="-2.05864"
                        z3="-0.57574"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.33409"
                        y3="0.25875"
                        z3="-1.9701"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.07294"
                        y3="-0.38175"
                        z3="2.29028"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.88443"
                        y3="-1.0024"
                        z3="2.47077"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.76163"
                        y3="0.77751"
                        z3="-1.73317"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.4946"
                        y3="0.1231"
                        z3="2.51619"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.45504"
                        y3="0.84902"
                        z3="-1.38459"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.34303"
                        y3="-1.32906"
                        z3="2.34616"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.84015"
                        y3="0.70629"
                        z3="0.5076"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.63658"
                        y3="-0.41283"
                        z3="0.43242"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.03409"
                        y3="-1.65244"
                        z3="-3.01698"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.86886"
                        y3="-0.45107"
                        z3="-2.37095"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.98243"
                        y3="1.4509"
                        z3="-1.37067"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <formula concise="C15H15NO"/>
               <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/c16-11-14(12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)17/h1-10,17H,11,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,15,17,8,9,11,14,5,6,4,7,3,10,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:32ONC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s5;s4;s4;s1s7;s7;s8;s9;s10;s11;s12s13;s14s15;s5;s6;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s2;s2;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-4647.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=000278470.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278470</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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">10 32 6 30 31 4 5 6 8 9 7 18 19 20 10 11 12 21 13 22 14 15 23 16 24 16 25 17 26 17 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3748 0.9992 1.4939 1.016 1.0209 1.482 1.3425 1.5152 1.4041 1.4037 1.4694 1.0946 1.1148 1.1142 1.411 1.4019 1.3966 1.0935 1.3975 1.0884 1.404 1.3972 1.09 1.3991 1.0888 1.3984 1.0885 1.3937 1.0876 1.4008 1.0875 1.0882 1.0898</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">10 6 6 30 4 4 5 3 3 8 3 3 7 2 2 2 3 3 19 5 5 10 4 4 12 4 4 13 1 1 7 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 2 2 2 3 3 3 4 4 4 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 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">32 30 31 31 5 6 6 8 9 9 7 18 18 3 19 20 19 20 20 10 11 11 12 21 21 13 22 22 7 14 14 15 23 23 16 24 24 16 25 25 17 26 26 17 27 27 13 28 28 15 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">111.9715 110.0691 110.4382 106.8546 120.9315 115.8022 123.2657 119.8714 120.3202 119.8083 124.8279 121.118 114.0522 108.9567 108.6819 113.4371 109.6124 109.7167 106.3632 121.3329 120.7816 117.8696 119.9406 119.5142 120.5451 119.9468 120.0217 120.031 122.9756 114.9325 122.0871 120.7055 119.3012 119.9931 120.2002 119.8152 119.9847 120.1718 119.8502 119.978 118.5601 119.5256 121.9135 120.3094 119.844 119.8464 119.931 120.0328 120.0362 120.4672 119.6512 119.8815</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">32 32 30 30 30 31 31 31 5 5 6 6 4 4 6 6 4 4 4 5 5 5 3 3 9 9 3 3 8 8 3 3 18 18 5 5 11 11 5 5 10 10 4 4 21 21 4 4 22 22 1 1 7 7 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">10 10 6 6 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">7 14 3 19 20 3 19 20 8 9 8 9 7 18 7 18 2 19 20 2 19 20 12 21 12 21 13 22 13 22 10 11 10 11 1 14 1 14 15 23 15 23 16 24 16 24 16 25 16 25 17 26 17 26 17 27 17 27 13 28 13 28 12 28 12 28 15 29 15 29 14 29 14 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">4.9208 -175.861 -165.7834 -46.3912 71.6897 76.4694 -164.1384 -46.0575 124.0656 -55.8916 -56.2024 123.8404 -179.508 1.0363 0.7806 -178.6751 90.4456 -28.3662 -144.8153 -89.8293 151.3589 34.9098 -179.5793 0.4998 0.3782 -179.5428 179.8433 -0.4193 -0.1139 179.6235 78.504 -102.9765 -102.0063 76.5132 -1.9933 178.8435 179.4455 0.2823 -178.9924 1.1241 -0.4229 179.6937 -0.3462 179.7132 179.5739 -0.3667 -0.1834 179.8788 -179.9208 0.1414 -179.2734 1.0382 -0.0475 -179.736 0.3355 -179.8654 -179.7819 0.0172 0.0489 -179.9115 179.9894 0.029 0.2168 -179.8228 -179.8455 0.1149 -0.0522 -179.9247 179.6284 -0.2441 -0.09 179.7822 -179.8891 -0.0169</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">169</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= 7956 LenP2D= 26418.</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= 6.75D-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 15 out of a maximum of 169</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">0.00044 0.00417 0.00657 0.01037 0.01696 0.01782 0.01833 0.01928 0.02023 0.02049 0.02084 0.02086 0.02091 0.02102 0.02106 0.02107 0.02111 0.02113 0.02122 0.02131 0.02135 0.02159 0.02233 0.02364 0.02554 0.02905 0.04829 0.06374 0.08080 0.10146 0.13410 0.14453 0.15821 0.15948 0.15996 0.15998 0.15999 0.16001 0.16005 0.16008 0.16036 0.16134 0.16574 0.17079 0.21890 0.22005 0.22013 0.22299 0.22885 0.22982 0.23457 0.24535 0.24805 0.25024 0.26634 0.29677 0.31311 0.32080 0.32356 0.33291 0.34363 0.34423 0.34824 0.34842 0.34958 0.34995 0.35027 0.35069 0.35107 0.35142 0.35622 0.37641 0.41372 0.41653 0.41773 0.42104 0.43703 0.44514 0.44908 0.45185 0.45289 0.45574 0.45794 0.45940 0.46337 0.46587 0.48381 0.49345 0.51422 0.72794</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.66321392D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00143990 0.00000253 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000237 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">2.66173 1.88396 2.80809 1.93253 1.93683 2.82709 2.59805 2.90697 2.69035 2.69173 2.81865 2.07913 2.08982 2.09751 2.69791 2.68136 2.66767 2.06935 2.66661 2.07144 2.66749 2.66812 2.07182 2.67270 2.07139 2.67356 2.07118 2.66578 2.06762 2.67592 2.06918 2.07082 2.07030 1.90711 1.99405 1.98352 1.96341 2.10489 2.05329 2.12229 2.10365 2.11438 2.06497 2.20804 2.06087 2.01403 1.98763 1.87993 1.96079 1.87153 1.89162 1.86646 2.10103 2.12592 2.05411 2.10640 2.06105 2.11512 2.10994 2.08660 2.08606 2.11686 2.04547 2.12065 2.11811 2.07068 2.09416 2.10227 2.08789 2.09300 2.09869 2.08993 2.09449 2.08521 2.07435 2.12348 2.08893 2.09532 2.09893 2.08404 2.10081 2.09832 2.09846 2.08648 2.09815 0.13305 -2.98677 -2.48070 -0.40755 1.64347 1.51703 -2.69300 -0.64198 2.53559 -0.62748 -0.68391 2.43620 -3.12816 -0.01165 0.09448 -3.07221 1.35437 -0.72357 -2.73280 -1.86596 2.33929 0.33005 3.13287 -0.04597 0.01216 3.11651 -3.13249 -0.02779 -0.01192 3.09278 1.07535 -2.13802 -2.04174 1.02808 -0.00493 3.11396 -3.07763 0.04125 -3.11589 0.04848 -0.04422 3.12015 -0.00447 3.12905 -3.10765 0.02586 0.00394 3.13184 -3.10077 0.02713 3.10805 -0.01528 -0.01173 -3.13506 0.01788 -3.12417 3.13639 -0.00566 -0.00377 -3.13965 -3.13726 0.01005 0.00403 3.13991 -3.12383 0.01205 -0.01612 3.14080 3.10668 -0.01959 0.01319 3.13935 -3.12795 -0.00179</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">-0.00007 -0.00004 -0.00003 0.00000 0.00002 -0.00003 -0.00009 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00004 0.00002 -0.00006 -0.00002 0.00002 0.00001 -0.00004 0.00001 0.00002 -0.00007 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="159">-0.00020 -0.00006 -0.00027 -0.00007 -0.00005 -0.00008 -0.00009 0.00010 -0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00004 0.00000 0.00003 0.00001 0.00001 0.00005 0.00002 -0.00002 0.00003 0.00006 0.00001 0.00001 0.00001 0.00026 0.00047 0.00060 0.00046 0.00007 0.00006 -0.00011 0.00001 0.00007 -0.00009 0.00014 0.00007 -0.00021 0.00014 0.00017 -0.00017 0.00009 -0.00015 -0.00008 0.00008 -0.00015 0.00005 0.00008 0.00030 -0.00040 0.00004 0.00002 -0.00007 0.00008 -0.00001 -0.00008 0.00000 0.00001 -0.00001 -0.00002 -0.00004 0.00006 0.00002 -0.00003 0.00001 0.00006 -0.00008 0.00002 -0.00003 -0.00004 0.00007 -0.00005 0.00003 0.00001 -0.00001 -0.00004 0.00005 -0.00093 -0.00091 0.00427 0.00459 0.00450 0.00255 0.00286 0.00278 -0.00016 -0.00030 0.00010 -0.00004 0.00015 -0.00003 -0.00013 -0.00031 0.00053 0.00017 0.00029 0.00080 0.00044 0.00056 -0.00015 -0.00051 -0.00001 -0.00038 0.00026 0.00023 0.00013 0.00010 -0.00063 -0.00080 -0.00045 -0.00063 -0.00016 -0.00019 0.00001 -0.00001 0.00015 0.00025 -0.00002 0.00008 -0.00009 -0.00016 0.00028 0.00021 -0.00015 -0.00003 -0.00012 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00003 0.00010 -0.00007 0.00000 0.00006 0.00002 0.00014 0.00010 0.00005 0.00009 -0.00006 -0.00002 -0.00001 0.00003 0.00000 0.00004 -0.00001 -0.00005 -0.00009 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">-0.00009 -0.00002 0.00005 -0.00005 -0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00005 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00013 0.00016 0.00009 -0.00005 -0.00004 0.00009 0.00003 -0.00004 0.00001 0.00009 -0.00010 0.00002 -0.00006 0.00008 0.00002 -0.00003 -0.00008 0.00009 0.00012 -0.00013 0.00001 -0.00001 0.00008 -0.00006 0.00000 -0.00005 0.00006 0.00015 -0.00011 -0.00005 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00058 -0.00028 0.00101 0.00099 0.00115 0.00059 0.00057 0.00074 0.00006 0.00021 -0.00001 0.00015 -0.00047 -0.00019 -0.00040 -0.00012 0.00045 0.00040 0.00036 0.00038 0.00033 0.00029 0.00001 0.00043 -0.00014 0.00029 -0.00017 0.00012 -0.00002 0.00027 -0.00011 -0.00001 -0.00038 -0.00028 0.00014 -0.00018 0.00004 -0.00027 0.00017 -0.00004 0.00027 0.00006 0.00011 0.00020 -0.00033 -0.00023 0.00021 0.00003 -0.00009 -0.00026 -0.00026 -0.00018 0.00005 0.00012 -0.00005 -0.00016 0.00016 0.00005 0.00008 0.00006 -0.00002 -0.00003 -0.00023 -0.00022 -0.00005 -0.00004 0.00019 0.00000 0.00011 -0.00008 -0.00019 0.00001 -0.00008 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">-0.00028 -0.00008 -0.00022 -0.00012 -0.00010 -0.00009 -0.00012 0.00015 -0.00004 -0.00003 0.00002 0.00006 -0.00003 -0.00002 0.00000 0.00004 0.00005 -0.00003 0.00000 0.00003 0.00006 -0.00004 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00007 0.00003 0.00006 0.00000 0.00000 0.00000 0.00033 0.00060 0.00076 0.00056 0.00002 0.00002 -0.00002 0.00004 0.00004 -0.00007 0.00023 -0.00003 -0.00020 0.00008 0.00026 -0.00015 0.00005 -0.00023 0.00001 0.00021 -0.00027 0.00006 0.00007 0.00038 -0.00046 0.00004 -0.00003 -0.00001 0.00023 -0.00011 -0.00012 0.00002 -0.00003 0.00001 -0.00002 -0.00006 0.00008 0.00003 -0.00004 0.00001 0.00009 -0.00012 0.00002 -0.00005 -0.00001 0.00006 -0.00006 0.00006 0.00000 0.00000 -0.00004 0.00004 -0.00152 -0.00119 0.00528 0.00557 0.00566 0.00314 0.00343 0.00351 -0.00011 -0.00009 0.00009 0.00010 -0.00033 -0.00023 -0.00053 -0.00044 0.00098 0.00058 0.00065 0.00118 0.00078 0.00085 -0.00013 -0.00008 -0.00015 -0.00009 0.00009 0.00036 0.00011 0.00037 -0.00074 -0.00081 -0.00084 -0.00091 -0.00002 -0.00037 0.00006 -0.00029 0.00032 0.00021 0.00026 0.00015 0.00002 0.00005 -0.00005 -0.00003 0.00006 0.00000 -0.00021 -0.00027 -0.00025 -0.00020 0.00007 0.00013 -0.00002 -0.00006 0.00009 0.00006 0.00014 0.00008 0.00012 0.00006 -0.00018 -0.00012 -0.00012 -0.00006 0.00017 0.00002 0.00012 -0.00004 -0.00020 -0.00005 -0.00017 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">2.66145 1.88388 2.80787 1.93241 1.93674 2.82699 2.59793 2.90712 2.69031 2.69170 2.81866 2.07919 2.08979 2.09748 2.69791 2.68140 2.66772 2.06932 2.66661 2.07147 2.66755 2.66809 2.07184 2.67270 2.07139 2.67358 2.07119 2.66571 2.06765 2.67598 2.06918 2.07083 2.07030 1.90744 1.99465 1.98428 1.96397 2.10491 2.05331 2.12226 2.10369 2.11441 2.06489 2.20827 2.06084 2.01383 1.98770 1.88019 1.96063 1.87158 1.89140 1.86647 2.10123 2.12564 2.05417 2.10648 2.06143 2.11466 2.10998 2.08657 2.08605 2.11709 2.04535 2.12053 2.11813 2.07066 2.09417 2.10225 2.08783 2.09308 2.09872 2.08989 2.09450 2.08530 2.07423 2.12350 2.08888 2.09531 2.09899 2.08398 2.10087 2.09832 2.09846 2.08644 2.09819 0.13153 -2.98796 -2.47542 -0.40198 1.64913 1.52018 -2.68957 -0.63847 2.53549 -0.62758 -0.68382 2.43630 -3.12848 -0.01188 0.09394 -3.07264 1.35535 -0.72299 -2.73215 -1.86478 2.34007 0.33090 3.13274 -0.04605 0.01201 3.11642 -3.13240 -0.02744 -0.01181 3.09315 1.07461 -2.13883 -2.04258 1.02717 -0.00495 3.11359 -3.07758 0.04096 -3.11557 0.04869 -0.04397 3.12029 -0.00444 3.12909 -3.10770 0.02583 0.00400 3.13184 -3.10097 0.02686 3.10779 -0.01548 -0.01165 -3.13493 0.01786 -3.12423 3.13648 -0.00560 -0.00363 -3.13956 -3.13714 0.01011 0.00385 3.13979 -3.12395 0.01199 -0.01595 3.14082 3.10679 -0.01962 0.01299 3.13930 -3.12811 -0.00180</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">0.000091 0.000018 0.007537 0.001441</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">-1.327790e-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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">10 32 6 30 31 4 5 6 8 9 7 18 19 20 10 11 12 21 13 22 14 15 23 16 24 16 25 17 26 17 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4085 0.9969 1.486 1.0227 1.0249 1.496 1.3748 1.5383 1.4237 1.4244 1.4916 1.1002 1.1059 1.11 1.4277 1.4189 1.4117 1.0951 1.4111 1.0962 1.4116 1.4119 1.0964 1.4143 1.0961 1.4148 1.096 1.4107 1.0941 1.416 1.095 1.0958 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">10 6 6 30 4 4 5 3 3 8 3 3 7 2 2 2 3 3 19 5 5 10 4 4 12 4 4 13 1 1 7 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 2 2 2 3 3 3 4 4 4 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 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">32 30 31 31 5 6 6 8 9 9 7 18 18 3 19 20 19 20 20 10 11 11 12 21 21 13 22 22 7 14 14 15 23 23 16 24 24 16 25 25 17 26 26 17 27 27 13 28 28 15 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">109.2696 114.2507 113.6473 112.4953 120.6012 117.6449 121.5981 120.5302 121.1449 118.3138 126.5112 118.0793 115.3954 113.8825 107.712 112.3448 107.2307 108.3821 106.9402 120.3799 121.8061 117.6917 120.6879 118.0894 121.1874 120.8907 119.5534 119.5225 121.2871 117.1966 121.5042 121.3589 118.6415 119.9868 120.451 119.6271 119.9203 120.246 119.7442 120.0052 119.4737 118.8513 121.6664 119.687 120.0531 120.26 119.4066 120.3678 120.2248 120.2326 119.5466 120.215</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">32 32 30 30 30 31 31 31 5 5 6 6 4 4 6 6 4 4 4 5 5 5 3 3 9 9 3 3 8 8 3 3 18 18 5 5 11 11 5 5 10 10 4 4 21 21 4 4 22 22 1 1 7 7 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">10 10 6 6 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">7 14 3 19 20 3 19 20 8 9 8 9 7 18 7 18 2 19 20 2 19 20 12 21 12 21 13 22 13 22 10 11 10 11 1 14 1 14 15 23 15 23 16 24 16 24 16 25 16 25 17 26 17 26 17 27 17 27 13 28 13 28 12 28 12 28 15 29 15 29 14 29 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">7.6234 -171.1294 -142.1337 -23.351 94.1639 86.9196 -154.2977 -36.7828 145.2788 -35.9521 -39.1854 139.5838 -179.2302 -0.6676 5.413 -176.0244 77.5996 -41.4573 -156.5782 -106.9118 134.0314 18.9105 179.5001 -2.6338 0.6967 178.5628 -179.4785 -1.5925 -0.6828 177.2032 61.6131 -122.4995 -116.983 58.9044 -0.2823 178.4166 -176.3355 2.3634 -178.5272 2.7779 -2.5339 178.7712 -0.256 179.2812 -178.0554 1.4818 0.2259 179.4412 -177.6608 1.5545 178.0779 -0.8757 -0.672 -179.6257 1.0244 -179.0018 179.702 -0.3242 -0.2159 -179.8884 -179.7517 0.5757 0.2308 179.9038 -178.9824 0.6906 -0.9237 179.9546 177.9995 -1.1222 0.7556 179.8715 -179.2181</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.960055"
                                 y3="1.29501"
                                 z3="-1.506011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.039364"
                                 y3="-0.914361"
                                 z3="-2.318792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.604354"
                                 y3="-0.381305"
                                 z3="0.003897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.049628"
                                 y3="-0.086128"
                                 z3="0.146479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.312786"
                                 y3="0.308036"
                                 z3="0.70098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.250836"
                                 y3="-1.496295"
                                 z3="-0.959199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.764316"
                                 y3="0.094655"
                                 z3="0.61846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.812697"
                                 y3="0.236211"
                                 z3="-0.987189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.659827"
                                 y3="-0.126289"
                                 z3="1.41001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.521284"
                                 y3="0.60676"
                                 z3="-0.456587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.445627"
                                 y3="-0.601205"
                                 z3="1.62682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.172868"
                                 y3="0.523228"
                                 z3="-0.853323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.022614"
                                 y3="0.156629"
                                 z3="1.535921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.91202"
                                 y3="0.432787"
                                 z3="-0.539106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.828956"
                                 y3="-0.785069"
                                 z3="1.557153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.779831"
                                 y3="0.483577"
                                 z3="0.406627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.557313"
                                 y3="-0.268385"
                                 z3="0.477935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.016518"
                                 y3="1.093054"
                                 z3="1.403917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.091196"
                                 y3="-2.227094"
                                 z3="-1.010318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.631289"
                                 y3="-2.058638"
                                 z3="-0.575736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.334091"
                                 y3="0.258752"
                                 z3="-1.970099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.072945"
                                 y3="-0.381746"
                                 z3="2.290284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.884432"
                                 y3="-1.002402"
                                 z3="2.470765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.761626"
                                 y3="0.777508"
                                 z3="-1.73317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.4946"
                                 y3="0.123095"
                                 z3="2.51619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.455036"
                                 y3="0.849019"
                                 z3="-1.384588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.343027"
                                 y3="-1.329058"
                                 z3="2.346161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.840153"
                                 y3="0.706288"
                                 z3="0.5076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.636575"
                                 y3="-0.412829"
                                 z3="0.432423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.034088"
                                 y3="-1.652441"
                                 z3="-3.016981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.868857"
                                 y3="-0.45107"
                                 z3="-2.370949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.982425"
                                 y3="1.450903"
                                 z3="-1.370674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C15H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.914766"
                                 y3="-2.16334"
                                 z3="-1.178681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.804113"
                                 y3="-1.763056"
                                 z3="-0.943055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.44707"
                                 y3="0.021595"
                                 z3="-2.024298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.991017"
                                 y3="-0.108401"
                                 z3="2.285942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.998361"
                                 y3="-0.921562"
                                 z3="2.696615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.912212"
                                 y3="0.468366"
                                 z3="-1.7454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.420734"
                                 y3="0.382009"
                                 z3="2.571957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.485802"
                                 y3="0.675255"
                                 z3="-1.355349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.491482"
                                 y3="-1.176743"
                                 z3="2.594269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.900494"
                                 y3="0.666337"
                                 z3="0.5589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.74478"
                                 y3="-0.399908"
                                 z3="0.551752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.552675"
                                 y3="-1.363771"
                                 z3="-3.284329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.66029"
                                 y3="-0.265128"
                                 z3="-2.815234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.963866"
                                 y3="1.236974"
                                 z3="-1.250747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C15H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15NO/c16-11-14(12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)17/h1-10,17H,11,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,15,17,8,9,11,14,5,6,4,7,3,10,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:32ONC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s5;s4;s4;s1s7;s7;s8;s9;s10;s11;s12s13;s14s15;s5;s6;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.994155 0.000000 3.210153 2.534843 0.000000 4.418570 3.295604 1.496031 0.000000 2.914681 3.510595 1.374830 2.494458 0.000000 3.210243 1.485977 1.538301 2.596167 2.544164 0.000000 2.472013 3.927656 2.560294 3.914859 1.491563 3.072587 0.000000 4.938555 3.193218 2.535520 1.423674 3.716300 3.061492 5.034653 0.000000 5.475201 4.695132 2.543876 1.424402 3.025077 3.815040 4.490054 2.445286 0.000000 1.408527 3.700887 3.261039 4.657995 2.533158 3.361391 1.427673 5.503283 5.496977 0.000000 3.740330 5.168922 3.668053 4.928168 2.543417 4.133180 1.418916 6.177522 5.222504 2.436055 0.000000 6.267041 4.529210 3.833634 2.463954 4.906788 4.430489 6.309110 1.411670 2.820056 6.849120 7.386739 0.000000 6.698231 5.688339 3.840360 2.466581 4.408007 4.981312 5.884764 2.824476 1.411111 6.844559 6.610169 2.442726 0.000000 2.407057 4.779925 4.613629 6.044884 3.837257 4.516689 2.477295 6.885101 6.847312 1.411574 2.825647 8.245520 8.214352 0.000000 4.225348 5.992752 4.908987 6.254910 3.841658 5.117139 2.468182 7.436614 6.626305 2.818266 1.411911 8.698613 8.017935 2.450866 0.000000 7.043591 5.627731 4.351029 2.855052 5.193580 5.237855 6.675046 2.452929 2.450326 7.436808 7.580093 1.414329 1.414785 8.840839 8.961430 0.000000 3.703038 5.821418 5.288092 6.723016 4.342796 5.269656 2.851762 7.736445 7.326620 2.437630 2.445203 9.072154 8.725912 1.410672 1.416036 9.518515 0.000000 3.661086 4.446654 2.127118 2.673159 1.100230 3.532663 2.200647 3.973167 2.719026 3.290470 2.924859 4.945178 4.010047 4.520242 4.258470 4.967971 4.905533 0.000000 4.313779 2.104999 2.144110 2.706946 3.300750 1.105887 3.962502 2.999922 3.801028 4.409006 4.841669 4.205303 4.809887 5.509742 5.860350 4.983310 6.141237 4.173787 0.000000 3.096163 2.166617 2.162234 3.478027 2.636704 1.109953 2.618904 4.136974 4.526940 2.866824 3.468313 5.499518 5.798825 3.802067 4.272302 6.213263 4.404094 3.716545 1.780532 0.000000 4.524363 2.416205 2.718939 2.166588 3.966798 2.761596 5.078676 1.095054 3.430086 5.279123 6.327496 2.189284 3.919097 6.600675 7.468772 3.451518 7.580437 4.443538 2.799457 3.863192 0.000000 5.558392 5.194068 2.758425 2.184201 2.782803 4.106464 4.116855 3.440757 1.096160 5.312193 4.589004 3.915644 2.171916 6.573095 5.998806 3.439412 6.858574 2.277574 4.169496 4.580070 4.336248 0.000000 4.632177 5.701128 3.833988 4.879385 2.748099 4.481474 2.169482 6.232657 4.892854 3.428876 1.096360 7.322485 6.223745 3.922004 2.177806 7.327172 3.439951 2.868682 5.004622 3.921930 6.552741 4.092067 0.000000 6.863735 4.916633 4.707679 3.452944 5.842671 5.086242 7.189326 2.173526 3.916167 7.591222 8.331977 1.096131 3.437499 8.966936 9.604591 2.179079 9.881822 5.945327 4.819400 6.188648 2.520776 5.011762 8.331831 0.000000 7.557856 6.724743 4.716488 3.455651 5.088067 5.919969 6.519032 3.920412 2.174196 7.586580 7.076799 3.437845 1.096021 8.918266 8.485458 2.180311 9.311690 4.526607 5.730435 6.652490 5.015058 2.495162 6.551306 4.346100 0.000000 2.600082 5.050303 5.332593 6.731795 4.695863 5.087682 3.456210 7.413727 7.647171 2.163376 3.919247 8.779804 8.977875 1.094136 3.452643 9.489128 2.192643 5.394850 6.103685 4.435108 6.995676 7.471432 5.015536 9.408380 9.738383 0.000000 5.320125 6.988954 5.797268 7.082744 4.719199 6.022086 3.456225 8.324494 7.313416 3.913216 2.177360 9.544857 8.678346 3.443458 1.094961 9.709544 2.183294 5.023230 6.666037 5.143259 8.420848 6.577173 2.508236 10.486590 9.047530 4.362271 0.000000 8.092596 6.632510 5.446857 3.950884 6.266295 6.301512 7.752664 3.446546 3.443620 8.516741 8.632343 2.183631 2.182512 9.922889 10.022073 1.095832 10.599858 5.978187 5.990303 7.287631 4.360589 4.343605 8.335655 2.515093 2.514544 10.561229 10.748620 0.000000 4.576460 6.727768 6.363833 7.809447 5.438317 6.253052 3.947302 8.798238 8.419159 3.429203 3.440086 10.145625 9.819215 2.171284 2.183304 10.611699 1.095555 5.982216 7.103073 5.338803 8.597680 7.933155 4.348358 10.936283 10.393762 2.525477 2.519147 11.693987 0.000000 3.911786 1.022652 3.363555 3.922883 4.446133 2.121854 4.851917 3.561128 5.312000 4.609073 6.016715 4.758026 6.177879 5.574117 6.788047 5.954527 6.588178 5.383093 2.281266 2.735300 2.663766 5.888353 6.517286 4.972986 7.232269 5.767568 7.748317 6.891365 7.436564 0.000000 2.270553 1.024928 3.011284 3.983934 3.648193 2.116692 3.737919 3.996303 5.351063 3.150995 5.007465 5.341763 6.418128 4.088910 5.650186 6.421176 5.259584 4.605750 2.960122 2.401984 3.219235 5.751172 5.709800 5.721480 7.433533 4.201205 6.691173 7.436147 6.099737 1.702455 0.000000 0.996950 2.639327 2.513447 3.545979 2.389829 2.814517 2.498675 4.035694 4.614138 1.976029 3.898262 5.327155 5.778037 3.236363 4.670838 6.083676 4.405971 3.056883 3.885433 3.019996 3.702704 4.800993 4.616397 5.946742 6.658675 3.567983 5.749283 7.121789 5.365214 3.633075 2.189997 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0988648 0.2431283 0.2127305</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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 7912 LenP2D= 26235.</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= 7.41D-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= 197 197 198 198 198 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">-709.313027055514</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.407972272135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094945216621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.569422373898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161450101763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.576838721843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007416347945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.587595699582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010756977739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.588824558351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001228858768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.588844894912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020336562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.588859301440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014406527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.588887037938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027736498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.588887050847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.588887333708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000282861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.588887393404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.588887403692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.588887404422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.588887404513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.588887404543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-709.588887405</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.066662867409e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.869716976880e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.344182221603e+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">-1.63989767e-01 -5.98392842e-01 2.02818082e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.019510642 0.014640170 -0.018260707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000223823 -0.005429648 0.003676277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017784135 -0.009554405 -0.007403531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009949614 -0.000073771 0.000785752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009503400 0.012443095 0.011883890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001250584 -0.006158735 -0.002524658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004319981 -0.003011210 -0.000516940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000781749 -0.001001613 -0.012271270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001708298 0.000693904 0.006442307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009050194 -0.003965377 0.003563226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000468612 -0.002148700 0.006616903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005255449 0.001700716 -0.007560939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004551347 0.000036334 0.009243262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001050808 0.000578566 -0.000789331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005281944 -0.005986958 0.009327243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010865862 0.002320855 0.001338790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011673672 -0.001834263 -0.000578343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006473053 0.002533224 0.000522748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003511637 0.006236229 -0.000569983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000736254 0.001536877 -0.000544606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002212655 -0.000473829 -0.000196763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003459768 -0.001658945 0.003509303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002625051 -0.001296816 0.002665634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002636761 0.001423164 -0.003918612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002420001 -0.000286518 0.004573837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001068353 0.001973249 -0.003433678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002568584 -0.002809531 0.003820283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005254382 0.001034472 0.000650949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004047890 -0.000505614 -0.000154660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005331170 -0.008127765 -0.011063654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006007170 0.008219878 0.000265281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003832862 -0.001047034 0.000901989</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.019510642</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006117704</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">-709.600025473459</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.600052705493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027232034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.600051355375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001350118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.600053153068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001797693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.600053219968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.600053239168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.600053239869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.600053239974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.600053239968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-709.600053240</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">7.058900363612e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.843714540566e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.331673483995e+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>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="200">-18.788189 -13.976896 -9.966690 -9.929705 -9.923317 -9.919474 -9.916231 -9.912595 -9.908604 -9.908481 -9.906535 -9.905900 -9.905816 -9.904571 -9.904037 -9.902612 -9.898019 -0.966896 -0.804984 -0.779423 -0.774698 -0.732005 -0.690220 -0.672433 -0.671989 -0.651214 -0.609145 -0.567082 -0.545949 -0.545169 -0.535814 -0.502694 -0.476531 -0.462831 -0.446087 -0.438163 -0.419063 -0.414307 -0.407735 -0.396068 -0.389021 -0.383944 -0.377106 -0.368579 -0.356337 -0.343234 -0.333028 -0.324372 -0.322993 -0.319000 -0.303047 -0.297019 -0.294629 -0.286538 -0.260669 -0.229050 -0.224699 -0.208210 -0.194169 -0.180704 -0.069141 -0.039575 -0.034601 -0.026653 -0.004069 0.050942 0.086993 0.091828 0.095614 0.100990 0.106923 0.111895 0.121478 0.129028 0.133968 0.138031 0.143002 0.146854 0.156895 0.158944 0.164425 0.175857 0.184277 0.192181 0.203938 0.206801 0.217253 0.223031 0.224915 0.235191 0.243416 0.254176 0.269475 0.275674 0.279378 0.282252 0.287751 0.300020 0.308710 0.315240 0.327267 0.336646 0.341406 0.345755 0.349335 0.356435 0.364564 0.365738 0.372855 0.381116 0.386198 0.389853 0.396758 0.400480 0.405218 0.410019 0.413063 0.417634 0.428004 0.435199 0.440081 0.447198 0.457281 0.471693 0.475998 0.482695 0.490706 0.502658 0.520764 0.524142 0.533492 0.552490 0.568941 0.578661 0.589664 0.592972 0.618626 0.620636 0.631081 0.631539 0.641044 0.646715 0.652921 0.685355 0.709479 0.722197 0.735712 0.761889 0.799509 0.812287 0.847845 0.880292 0.900601 0.910841 0.919947 0.931511 0.943801 0.949586 0.967161 0.983370 0.997338 1.010338 1.023529 1.038238 1.041489 1.075689 1.104135 1.119778 1.134238 1.143258 1.182306 1.191881 1.197041 1.215469 1.246566 1.281527 1.288474 1.334591 1.374701 1.443740 1.459657 1.524775 1.748614 22.277334 22.390365 22.508503 22.543057 22.558316 22.575377 22.600373 22.619774 22.647421 22.668444 22.683107 22.689806 22.746697 22.775530 22.783680 31.474043 41.538329</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="200">29.116519 22.049906 15.956133 15.958548 15.955239 15.954021 15.954504 15.954206 15.954968 15.956240 15.955580 15.955189 15.955747 15.955780 15.954593 15.956038 15.954212 2.561042 1.712105 1.571417 1.525143 1.569163 1.605611 1.612028 1.711861 1.675523 1.539740 1.536162 1.591550 1.479923 1.522882 1.407151 1.241030 1.290023 1.234425 1.258395 1.294439 1.398010 1.301448 1.360761 1.329506 1.293931 1.290033 1.208369 1.351536 1.330160 1.632565 1.195023 1.220094 1.452447 1.596603 1.379939 1.525764 1.601776 1.190623 1.169145 1.138462 1.322436 1.546465 1.672886 1.434534 1.370945 1.407760 1.581747 1.506639 1.606153 1.334437 1.538904 1.416426 1.527310 1.362656 1.320758 1.257752 1.288315 1.144496 1.144752 1.201213 1.232675 1.294438 1.364595 1.373585 1.248620 2.009369 1.667277 1.498503 1.087595 1.062441 1.382660 1.043699 1.309599 1.326685 1.227504 1.365604 1.369833 1.474872 1.287533 1.388339 1.662415 1.531001 1.575095 1.584174 1.546364 1.411751 1.491473 1.816198 1.865894 1.903915 1.654658 1.638835 1.590460 1.704894 1.630980 1.643710 1.897555 1.687089 1.887427 1.717235 2.196397 1.714338 1.918371 2.376192 2.275337 2.045621 1.716866 2.016309 2.009149 1.846694 1.948262 1.921091 1.874653 2.107641 2.038478 2.583780 2.080860 2.057389 2.079395 3.104629 2.519683 2.064091 2.858607 2.216252 1.889637 1.849013 2.211903 2.864849 2.474790 2.561294 2.586262 2.557150 2.542745 2.393343 2.796275 2.914315 2.883924 2.982715 2.976363 2.933233 2.948575 2.907557 2.997807 2.966721 3.034063 2.942175 3.016698 2.831948 2.983136 2.797582 2.671433 2.618830 2.691226 2.700749 2.619469 3.054397 2.830163 2.944438 2.672454 2.687751 2.805837 2.868319 3.024025 2.890803 3.091221 5.133618 57.410220 57.406684 57.409888 57.408843 57.406334 57.405611 57.398184 57.392727 57.399320 57.397732 57.395680 57.397317 57.396911 57.382031 57.379490 80.072474 105.844644</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.058900363612D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4027.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T11:54:24.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">-0.429025 -0.595433 0.370577 0.281307 -0.503793 -0.599820 0.230923 -0.422524 -0.413124 0.094045 -0.374902 -0.224698 -0.233266 -0.364285 -0.255793 -0.245209 -0.206979 0.273922 0.234166 0.232263 0.296214 0.248333 0.245933 0.230164 0.229279 0.258410 0.229969 0.231688 0.231030 0.277157 0.298532 0.374939</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.91947 -9.91623 -9.91259 -9.90860 -9.90848 -9.90654 -9.90590 -9.90582 -9.90457 -9.90404 -9.90261 -9.89802 -0.96690 -0.80498 -0.77942 -0.77470 -0.73201 -0.69022 -0.67243 -0.67199 -0.65121 -0.60914 -0.56708 -0.54595 -0.54517 -0.53581 -0.50269 -0.47653 -0.46283 -0.44609 -0.43816 -0.41906 -0.41431 -0.40773 -0.39607 -0.38902 -0.38394 -0.37711 -0.36858 -0.35634 -0.34323 -0.33303 -0.32437 -0.32299 -0.31900 -0.30305 -0.29702 -0.29463 -0.28654 -0.26067 -0.22905 -0.22470 -0.20821 -0.19417 -0.18070</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.06914 -0.03958 -0.03460 -0.02665 -0.00407 0.05094 0.08699 0.09183 0.09561 0.10099 0.10692 0.11190 0.12148 0.12903 0.13397 0.13803 0.14300 0.14685 0.15690 0.15894 0.16442 0.17586 0.18428 0.19218 0.20394 0.20680 0.21725 0.22303 0.22492 0.23519 0.24342 0.25418 0.26947 0.27567 0.27938 0.28225 0.28775 0.30002 0.30871 0.31524 0.32727 0.33665 0.34141 0.34576 0.34933 0.35644 0.36456 0.36574 0.37285 0.38112 0.38620 0.38985 0.39676 0.40048 0.40522 0.41002 0.41306 0.41763 0.42800 0.43520 0.44008 0.44720 0.45728 0.47169 0.47600 0.48270 0.49071 0.50266 0.52076 0.52414 0.53349 0.55249 0.56894 0.57866 0.58966 0.59297 0.61863 0.62064 0.63108 0.63154 0.64104 0.64672 0.65292 0.68535 0.70948 0.72220 0.73571 0.76189 0.79951 0.81229 0.84784 0.88029 0.90060 0.91084 0.91995 0.93151 0.94380 0.94959 0.96716 0.98337 0.99734 1.01034 1.02353 1.03824 1.04149 1.07569 1.10413 1.11978 1.13424 1.14326 1.18231 1.19188 1.19704 1.21547 1.24657 1.28153 1.28847 1.33459 1.37470 1.44374 1.45966 1.52478 1.74861 22.27733 22.39037 22.50850 22.54306 22.55832 22.57538 22.60037 22.61977 22.64742 22.66844 22.68311 22.68981 22.74670 22.77553 22.78368 31.47404 41.53833</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="|"
                               dictRef="cc:occupation"
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                               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">1.13229 0.85946 0.94397 0.91302 1.06468 1.24752 1.14630 0.26489 0.47000 0.39871 1.15927 0.83124 0.82520 0.77520 1.09435 1.08848 0.89948 0.37432 0.40551 0.17204 1.17447 0.81385 0.75843 0.40625 0.90410 0.79283 0.85522 -0.08477 0.07639 -0.04920 1.17439 0.81387 0.75333 0.47371 0.89802 0.77379 0.92068 -0.09765 0.21596 -0.21691 1.17437 0.81396 0.74217 0.60402 0.89869 0.83431 0.87790 0.07024 0.24471 0.22216 1.17430 0.81418 0.72307 0.72668 0.95810 0.88321 0.79523 0.28053 0.16878 0.06400 1.17430 0.81392 0.74558 0.42750 0.89777 0.82754 0.89112 -0.10585 0.17347 -0.08272 1.17439 0.81399 0.75290 0.57226 0.91226 0.74955 0.94877 0.02855 0.22494 0.22670 1.17439 0.81400 0.75184 0.55566 0.92054 0.76597 0.92203 0.09613 0.24567 0.15310 1.17447 0.81388 0.76996 0.36343 0.91902 0.79978 0.80515 -0.01272 0.16201 0.08091 1.17440 0.81402 0.75233 0.55638 0.92068 0.78753 0.89786 0.06678 0.22569 0.18626 1.17442 0.81412 0.75448 0.52686 0.91899 0.75719 0.92782 0.04935 0.24369 0.06161 1.17441 0.81413 0.75422 0.52588 0.91156 0.75902 0.93386 0.01016 0.24133 0.11386 1.17434 0.81410 0.74921 0.53759 0.89855 0.81646 0.91367 0.08439 0.22211 0.14743 1.17439 0.81419 0.75133 0.52406 0.91030 0.80295 0.90015 0.02947 0.22965 0.11555 1.17442 0.81416 0.75572 0.53169 0.93092 0.75854 0.91104 0.14735 0.24326 -0.02655 1.17443 0.81416 0.75572 0.52856 0.93759 0.78132 0.88102 0.13997 0.19076 0.00467 0.51265 0.23815 0.51371 0.25116 0.51346 0.24312 0.50968 0.19317 0.51704 0.24538 0.51577 0.24564 0.51622 0.25986 0.51626 0.25862 0.51148 0.23802 0.51581 0.25731 0.51600 0.25585 0.51589 0.25532 0.50261 0.21763 0.49499 0.19647 0.47234 0.15747</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">-0.440833 -0.625101 0.352431 0.290820 -0.482519 -0.588062 0.237355 -0.404318 -0.399330 0.124127 -0.381934 -0.228516 -0.238425 -0.357832 -0.252020 -0.240568 -0.208192 0.249200 0.235129 0.243422 0.297145 0.237584 0.238587 0.223916 0.225116 0.250502 0.226877 0.228152 0.228794 0.279761 0.308544 0.370187</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">-2.32366859e-01 -5.66818406e-01 1.18023912e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5906 -1.4407 0.3000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5857</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.9268 -103.6096 -90.5292</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1800 1.4124 2.8448</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4284 -8.2544 4.8260 -3.1800 1.4124 2.8448</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.8825 15.3610 -14.4210 -0.6587 7.9448 2.7764 -11.5741 -10.4651 -10.3194 -9.3966</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4829.4233 -347.1021 -996.9424 -7.6571 -94.2561 134.7407 15.1088 -89.1145 28.6807 -1062.2360 -1020.2255 -235.6227 -29.2804 -16.7671 13.2491</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">-709.6000532</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.043E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.391E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.548936,-6.1369303,3.5879944,-2.3642597,1.0500898,2.1150344</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H15N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2323669 -0.5668184 0.1180239</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="1.91968232"
                        y3="1.07426662"
                        z3="-1.48280484">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004498 -0.000017055 0.000050659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000026753 -0.000007227 0.000049114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005394 0.000042240 0.000051082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001926 -0.000008898 0.000032073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000035824 -0.000042077 -0.000058738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000009542 -0.000041885 -0.000051679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000045604 0.000017487 -0.000013987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000067257 0.000001860 0.000021455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005498 -0.000010496 -0.000026889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000069985 0.000015219 -0.000065397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004124 -0.000011552 0.000010291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000017982 0.000004275 -0.000011569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006054 0.000006237 -0.000002763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000018832 -0.000027441 0.000040177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000024377 -0.000005519 0.000025586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007818 0.000000993 -0.000009383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004511 0.000028970 -0.000037741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000010170 0.000017314 0.000010435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005129 0.000014788 -0.000000486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010566 0.000012496 0.000023356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000029886 -0.000007309 -0.000018910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010305 0.000014017 0.000009416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009316 -0.000001190 0.000006351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007249 0.000001988 -0.000011326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000938 0.000002387 0.000004062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000018 0.000003517 -0.000014004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005099 -0.000000904 0.000006243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002934 0.000001200 0.000001213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001010 0.000000864 -0.000004660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000014027 -0.000002661 0.000004181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000008010 0.000025572 -0.000005837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000037410 -0.000027210 -0.000012326</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.2136938"
                        y3="-0.73271483"
                        z3="-2.55448171"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.58782467"
                        y3="-0.35367214"
                        z3="-0.07621954"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.04449713"
                        y3="-0.06359438"
                        z3="0.10285522"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.34143833"
                        y3="0.16653172"
                        z3="0.79327278"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.18686681"
                        y3="-1.33093482"
                        z3="-1.19450383"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.81957062"
                        y3="-0.02293145"
                        z3="0.73010767"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.89699663"
                        y3="0.08333453"
                        z3="-1.02785497"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.61947508"
                        y3="0.0469042"
                        z3="1.40135903"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.55892306"
                        y3="0.43815117"
                        z3="-0.40082623"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.54885341"
                        y3="-0.5812546"
                        z3="1.81165488"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.2740023"
                        y3="0.34667693"
                        z3="-0.86257346"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.99629183"
                        y3="0.30986125"
                        z3="1.5640358"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.96207118"
                        y3="0.30088499"
                        z3="-0.47065293"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.9519161"
                        y3="-0.72806078"
                        z3="1.75373733"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.83104306"
                        y3="0.46370028"
                        z3="0.43216147"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.65584375"
                        y3="-0.29209761"
                        z3="0.60500756"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.01753727"
                        y3="0.8075178"
                        z3="1.6122837"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.91476649"
                        y3="-2.16333987"
                        z3="-1.1786806"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.8041127"
                        y3="-1.76305552"
                        z3="-0.9430546"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.44706987"
                        y3="0.02159493"
                        z3="-2.0242977"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.99101656"
                        y3="-0.10840134"
                        z3="2.28594157"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.99836076"
                        y3="-0.92156159"
                        z3="2.69661462"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.9122121"
                        y3="0.46836573"
                        z3="-1.74540024"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.4207335"
                        y3="0.38200854"
                        z3="2.57195739"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.48580221"
                        y3="0.67525487"
                        z3="-1.35534892"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.49148233"
                        y3="-1.17674266"
                        z3="2.59426869"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.90049352"
                        y3="0.66633707"
                        z3="0.55890005"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.7447802"
                        y3="-0.39990757"
                        z3="0.55175166"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.55267488"
                        y3="-1.36377126"
                        z3="-3.28432906"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.66029021"
                        y3="-0.26512766"
                        z3="-2.81523374"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.9638663"
                        y3="1.23697444"
                        z3="-1.25074704"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" 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/c16-11-14(12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)17/h1-10,17H,11,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,15,17,8,9,11,14,5,6,4,7,3,10,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:32ONC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s5;s4;s4;s1s7;s7;s8;s9;s10;s11;s12s13;s14s15;s5;s6;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s2;s2;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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278470</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">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="1.91968"
                        y3="1.07427"
                        z3="-1.48281"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.21369"
                        y3="-0.73272"
                        z3="-2.55448"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.58783"
                        y3="-0.35367"
                        z3="-0.07622"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.0445"
                        y3="-0.06359"
                        z3="0.10286"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.34144"
                        y3="0.16653"
                        z3="0.79327"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.18687"
                        y3="-1.33094"
                        z3="-1.1945"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.81957"
                        y3="-0.02293"
                        z3="0.73011"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.8970"
                        y3="0.08334"
                        z3="-1.02785"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.61948"
                        y3="0.0469"
                        z3="1.40136"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.55892"
                        y3="0.43815"
                        z3="-0.40083"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.54885"
                        y3="-0.58126"
                        z3="1.81166"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.2740"
                        y3="0.34668"
                        z3="-0.86257"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.99629"
                        y3="0.30986"
                        z3="1.56404"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.96207"
                        y3="0.30089"
                        z3="-0.47065"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.95192"
                        y3="-0.72806"
                        z3="1.75374"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.83104"
                        y3="0.4637"
                        z3="0.43216"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.65584"
                        y3="-0.2921"
                        z3="0.60501"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.01754"
                        y3="0.80752"
                        z3="1.61228"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.91477"
                        y3="-2.16334"
                        z3="-1.17868"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.80411"
                        y3="-1.76306"
                        z3="-0.94306"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.44707"
                        y3="0.0216"
                        z3="-2.0243"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.99102"
                        y3="-0.1084"
                        z3="2.28594"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.99836"
                        y3="-0.92156"
                        z3="2.69662"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.91221"
                        y3="0.46837"
                        z3="-1.7454"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.42073"
                        y3="0.38201"
                        z3="2.57196"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.4858"
                        y3="0.67526"
                        z3="-1.35535"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.49148"
                        y3="-1.17674"
                        z3="2.59427"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.90049"
                        y3="0.66634"
                        z3="0.5589"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.74478"
                        y3="-0.39991"
                        z3="0.55175"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.55268"
                        y3="-1.36377"
                        z3="-3.28433"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.66029"
                        y3="-0.26513"
                        z3="-2.81523"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.96387"
                        y3="1.23697"
                        z3="-1.25075"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <formula concise="C15H15NO"/>
               <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/c16-11-14(12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)17/h1-10,17H,11,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,15,17,8,9,11,14,5,6,4,7,3,10,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:32ONC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s5;s4;s4;s1s7;s7;s8;s9;s10;s11;s12s13;s14s15;s5;s6;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s2;s2;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-5464.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=000278470-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278470</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">0.000083 0.000029 0.088978 0.030607</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.474915e-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">1096.5509340739</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="1.919682"
                                 y3="1.074267"
                                 z3="-1.482805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.213694"
                                 y3="-0.732715"
                                 z3="-2.554482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.587825"
                                 y3="-0.353672"
                                 z3="-0.07622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.044497"
                                 y3="-0.063594"
                                 z3="0.102855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.341438"
                                 y3="0.166532"
                                 z3="0.793273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.186867"
                                 y3="-1.330935"
                                 z3="-1.194504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.819571"
                                 y3="-0.022931"
                                 z3="0.730108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.896997"
                                 y3="0.083335"
                                 z3="-1.027855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.619475"
                                 y3="0.046904"
                                 z3="1.401359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.558923"
                                 y3="0.438151"
                                 z3="-0.400826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.548853"
                                 y3="-0.581255"
                                 z3="1.811655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.274002"
                                 y3="0.346677"
                                 z3="-0.862573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.996292"
                                 y3="0.309861"
                                 z3="1.564036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.962071"
                                 y3="0.300885"
                                 z3="-0.470653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.951916"
                                 y3="-0.728061"
                                 z3="1.753737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.831043"
                                 y3="0.4637"
                                 z3="0.432161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.655844"
                                 y3="-0.292098"
                                 z3="0.605008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.017537"
                                 y3="0.807518"
                                 z3="1.612284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.914766"
                                 y3="-2.16334"
                                 z3="-1.178681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.804113"
                                 y3="-1.763056"
                                 z3="-0.943055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.44707"
                                 y3="0.021595"
                                 z3="-2.024298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.991017"
                                 y3="-0.108401"
                                 z3="2.285942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.998361"
                                 y3="-0.921562"
                                 z3="2.696615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.912212"
                                 y3="0.468366"
                                 z3="-1.7454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.420734"
                                 y3="0.382009"
                                 z3="2.571957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.485802"
                                 y3="0.675255"
                                 z3="-1.355349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.491482"
                                 y3="-1.176743"
                                 z3="2.594269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.900494"
                                 y3="0.666337"
                                 z3="0.5589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.74478"
                                 y3="-0.399908"
                                 z3="0.551752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.552675"
                                 y3="-1.363771"
                                 z3="-3.284329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.66029"
                                 y3="-0.265128"
                                 z3="-2.815234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.963866"
                                 y3="1.236974"
                                 z3="-1.250747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C15H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15NO/c16-11-14(12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)17/h1-10,17H,11,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,15,17,8,9,11,14,5,6,4,7,3,10,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:32ONC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s5;s4;s4;s1s7;s7;s8;s9;s10;s11;s12s13;s14s15;s5;s6;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.994156 0.000000 3.210153 2.534843 0.000000 4.418570 3.295604 1.496030 0.000000 2.914681 3.510595 1.374831 2.494458 0.000000 3.210243 1.485977 1.538301 2.596167 2.544164 0.000000 2.472013 3.927657 2.560295 3.914859 1.491564 3.072588 0.000000 4.938555 3.193218 2.535520 1.423675 3.716301 3.061492 5.034654 0.000000 5.475201 4.695132 2.543875 1.424402 3.025076 3.815040 4.490054 2.445287 0.000000 1.408528 3.700887 3.261039 4.657995 2.533158 3.361391 1.427673 5.503283 5.496977 0.000000 3.740331 5.168922 3.668053 4.928167 2.543417 4.133180 1.418916 6.177522 5.222503 2.436055 0.000000 6.267040 4.529210 3.833633 2.463953 4.906788 4.430489 6.309110 1.411669 2.820055 6.849120 7.386738 0.000000 6.698231 5.688339 3.840360 2.466581 4.408006 4.981312 5.884764 2.824476 1.411111 6.844559 6.610168 2.442726 0.000000 2.407057 4.779925 4.613629 6.044883 3.837257 4.516689 2.477295 6.885101 6.847312 1.411574 2.825648 8.245520 8.214352 0.000000 4.225348 5.992752 4.908987 6.254910 3.841658 5.117139 2.468181 7.436614 6.626305 2.818266 1.411911 8.698613 8.017935 2.450866 0.000000 7.043591 5.627731 4.351028 2.855052 5.193580 5.237855 6.675047 2.452928 2.450326 7.436808 7.580092 1.414329 1.414785 8.840839 8.961430 0.000000 3.703039 5.821419 5.288093 6.723016 4.342797 5.269656 2.851762 7.736446 7.326620 2.437631 2.445203 9.072154 8.725912 1.410672 1.416036 9.518515 0.000000 3.661086 4.446654 2.127119 2.673159 1.100230 3.532664 2.200647 3.973168 2.719026 3.290470 2.924858 4.945178 4.010048 4.520242 4.258470 4.967972 4.905533 0.000000 4.313779 2.104998 2.144110 2.706947 3.300751 1.105887 3.962502 2.999923 3.801029 4.409005 4.841669 4.205303 4.809888 5.509741 5.860349 4.983310 6.141237 4.173788 0.000000 3.096163 2.166617 2.162234 3.478028 2.636705 1.109953 2.618905 4.136975 4.526940 2.866824 3.468313 5.499518 5.798826 3.802067 4.272302 6.213264 4.404094 3.716546 1.780531 0.000000 4.524363 2.416205 2.718938 2.166588 3.966798 2.761596 5.078677 1.095055 3.430086 5.279124 6.327496 2.189284 3.919098 6.600675 7.468772 3.451518 7.580438 4.443538 2.799458 3.863193 0.000000 5.558392 5.194069 2.758426 2.184202 2.782803 4.106465 4.116856 3.440758 1.096160 5.312193 4.589004 3.915643 2.171916 6.573096 5.998806 3.439411 6.858575 2.277575 4.169497 4.580072 4.336249 0.000000 4.632178 5.701129 3.833989 4.879385 2.748100 4.481475 2.169482 6.232658 4.892854 3.428876 1.096360 7.322485 6.223745 3.922005 2.177806 7.327173 3.439951 2.868682 5.004622 3.921930 6.552742 4.092068 0.000000 6.863734 4.916633 4.707678 3.452943 5.842671 5.086242 7.189326 2.173525 3.916167 7.591222 8.331977 1.096131 3.437499 8.966935 9.604591 2.179078 9.881823 5.945327 4.819401 6.188649 2.520776 5.011762 8.331832 0.000000 7.557856 6.724743 4.716488 3.455652 5.088067 5.919969 6.519033 3.920412 2.174196 7.586580 7.076799 3.437845 1.096021 8.918266 8.485459 2.180310 9.311690 4.526607 5.730436 6.652491 5.015058 2.495162 6.551307 4.346099 0.000000 2.600082 5.050303 5.332593 6.731795 4.695863 5.087682 3.456209 7.413727 7.647171 2.163376 3.919248 8.779804 8.977875 1.094136 3.452643 9.489128 2.192644 5.394850 6.103685 4.435108 6.995676 7.471432 5.015536 9.408380 9.738383 0.000000 5.320125 6.988954 5.797268 7.082744 4.719199 6.022086 3.456224 8.324494 7.313416 3.913216 2.177360 9.544856 8.678345 3.443459 1.094962 9.709544 2.183294 5.023230 6.666037 5.143259 8.420848 6.577174 2.508235 10.486590 9.047530 4.362271 0.000000 8.092597 6.632510 5.446857 3.950885 6.266295 6.301512 7.752664 3.446546 3.443620 8.516741 8.632343 2.183631 2.182512 9.922889 10.022074 1.095833 10.599858 5.978188 5.990304 7.287632 4.360590 4.343605 8.335656 2.515093 2.514544 10.561230 10.748620 0.000000 4.576460 6.727768 6.363833 7.809446 5.438317 6.253052 3.947301 8.798238 8.419159 3.429203 3.440086 10.145625 9.819215 2.171284 2.183303 10.611699 1.095555 5.982216 7.103073 5.338802 8.597680 7.933155 4.348358 10.936283 10.393762 2.525477 2.519148 11.693987 0.000000 3.911786 1.022652 3.363554 3.922883 4.446134 2.121853 4.851918 3.561129 5.311999 4.609073 6.016715 4.758026 6.177879 5.574117 6.788047 5.954526 6.588178 5.383093 2.281266 2.735300 2.663766 5.888353 6.517287 4.972986 7.232269 5.767568 7.748317 6.891365 7.436564 0.000000 2.270554 1.024928 3.011284 3.983934 3.648194 2.116692 3.737919 3.996303 5.351063 3.150996 5.007465 5.341763 6.418129 4.088910 5.650186 6.421176 5.259585 4.605750 2.960121 2.401984 3.219235 5.751173 5.709800 5.721480 7.433533 4.201205 6.691173 7.436148 6.099738 1.702454 0.000000 0.996950 2.639327 2.513447 3.545978 2.389829 2.814517 2.498675 4.035694 4.614138 1.976029 3.898262 5.327154 5.778037 3.236363 4.670838 6.083675 4.405972 3.056883 3.885433 3.019996 3.702703 4.800993 4.616397 5.946741 6.658675 3.567983 5.749283 7.121790 5.365214 3.633074 2.189997 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="-1.789935"
                                 y3="1.551948"
                                 z3="-1.218125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.308706"
                                 y3="2.540464"
                                 z3="0.674892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.596613"
                                 y3="0.048006"
                                 z3="0.314073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.055521"
                                 y3="-0.191124"
                                 z3="0.084921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.345047"
                                 y3="-0.784221"
                                 z3="-0.243454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.201527"
                                 y3="1.184302"
                                 z3="1.272774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.825946"
                                 y3="-0.660295"
                                 z3="-0.115612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.958888"
                                 y3="0.903467"
                                 z3="-0.027546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.581025"
                                 y3="-1.512295"
                                 z3="-0.000364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.498696"
                                 y3="0.49864"
                                 z3="-0.608081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.621352"
                                 y3="-1.709703"
                                 z3="0.412967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.337719"
                                 y3="0.68144"
                                 z3="-0.233307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.95976"
                                 y3="-1.731711"
                                 z3="-0.205751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.902301"
                                 y3="0.626025"
                                 z3="-0.529282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.025754"
                                 y3="-1.594196"
                                 z3="0.501312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.845742"
                                 y3="-0.63525"
                                 z3="-0.325861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.663454"
                                 y3="-0.418859"
                                 z3="0.035394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.006417"
                                 y3="-1.618891"
                                 z3="-0.868197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.89303"
                                 y3="1.140995"
                                 z3="2.13471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.815967"
                                 y3="0.974642"
                                 z3="1.663599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.547896"
                                 y3="1.917598"
                                 z3="0.014504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.911034"
                                 y3="-2.370085"
                                 z3="0.129544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.122079"
                                 y3="-2.615483"
                                 z3="0.776687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.01598"
                                 y3="1.537166"
                                 z3="-0.329222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.345272"
                                 y3="-2.756298"
                                 z3="-0.259248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.373456"
                                 y3="1.53036"
                                 z3="-0.925924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.617367"
                                 y3="-2.410821"
                                 z3="0.927994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.916599"
                                 y3="-0.806056"
                                 z3="-0.483781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.752836"
                                 y3="-0.32093"
                                 z3="0.09783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.65078"
                                 y3="3.25754"
                                 z3="1.318789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.533749"
                                 y3="2.835421"
                                 z3="0.171158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.83848"
                                 y3="1.280653"
                                 z3="-1.340769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C15H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15NO/c16-11-14(12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)17/h1-10,17H,11,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,15,17,8,9,11,14,5,6,4,7,3,10,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:32ONC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s5;s4;s4;s1s7;s7;s8;s9;s10;s11;s12s13;s14s15;s5;s6;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0988647 0.2431283 0.2127305</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= 7912 LenP2D= 26235.</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= 7.41D-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= 197 198 198 198 198 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">-709.343176740669</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.427042640310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083865899641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575557900572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148515260262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.583403141143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007845240571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.598466641504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015063500360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.600060208530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001593567027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.600095550429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035341899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.600113642637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018092208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.600032313718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000081328919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.600032051485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000262233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.600032668287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000616802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.600032715256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.600032732567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.600032733168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.600032733269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.600032733272</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">-709.600032733278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-709.600032733</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.058901648450e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.843714817894e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.331673686242e+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=   402653184 MDV=   200496789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200496789 LenY=   200456348</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= 402652660 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=206084754.</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= 5.86D+02 1.31D+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= 8.11D+01 2.54D+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= 4.13D-01 5.48D-02.</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= 1.08D-04 7.48D-04.</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= 2.49D-08 1.37D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 8.48D-15 1.01D-09 XBig12= 4.52D-12 1.51D-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= 1.64D-15 3.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 458 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 178.42 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">274.991 7.857 169.352 -7.035 -8.422 90.913</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">471.558 27.376 362.319 -13.252 -31.955 154.808</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">PT2026.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T12:03:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.78820 -13.97690 -9.96668 -9.92971 -9.92331 -9.91947 -9.91622 -9.91259 -9.90860 -9.90848 -9.90653 -9.90589 -9.90581 -9.90456 -9.90403 -9.90261 -9.89801 -0.96690 -0.80498 -0.77942 -0.77469 -0.73200 -0.69022 -0.67243 -0.67199 -0.65121 -0.60914 -0.56708 -0.54595 -0.54517 -0.53581 -0.50269 -0.47653 -0.46283 -0.44608 -0.43816 -0.41906 -0.41431 -0.40773 -0.39607 -0.38902 -0.38394 -0.37710 -0.36858 -0.35634 -0.34323 -0.33303 -0.32437 -0.32299 -0.31900 -0.30305 -0.29702 -0.29463 -0.28654 -0.26067 -0.22905 -0.22470 -0.20821 -0.19417 -0.18070</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.06914 -0.03957 -0.03460 -0.02665 -0.00407 0.05094 0.08700 0.09183 0.09562 0.10100 0.10693 0.11190 0.12148 0.12904 0.13397 0.13803 0.14301 0.14686 0.15690 0.15894 0.16443 0.17586 0.18428 0.19219 0.20394 0.20681 0.21727 0.22303 0.22492 0.23519 0.24343 0.25419 0.26948 0.27568 0.27939 0.28228 0.28779 0.30003 0.30872 0.31524 0.32728 0.33665 0.34141 0.34575 0.34934 0.35645 0.36457 0.36574 0.37286 0.38113 0.38621 0.38987 0.39679 0.40049 0.40524 0.41006 0.41306 0.41765 0.42803 0.43520 0.44008 0.44719 0.45728 0.47169 0.47601 0.48270 0.49072 0.50266 0.52078 0.52416 0.53350 0.55250 0.56894 0.57866 0.58967 0.59299 0.61863 0.62064 0.63108 0.63154 0.64105 0.64671 0.65292 0.68536 0.70948 0.72219 0.73571 0.76189 0.79951 0.81228 0.84786 0.88030 0.90060 0.91084 0.91995 0.93152 0.94381 0.94959 0.96717 0.98337 0.99734 1.01035 1.02354 1.03826 1.04149 1.07572 1.10414 1.11978 1.13425 1.14326 1.18231 1.19188 1.19705 1.21547 1.24658 1.28153 1.28848 1.33459 1.37473 1.44374 1.45966 1.52478 1.74861 22.27734 22.39037 22.50851 22.54306 22.55832 22.57538 22.60038 22.61977 22.64743 22.66845 22.68311 22.68981 22.74670 22.77553 22.78369 31.47404 41.53832</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">-0.440836 -0.625096 0.352278 0.290907 -0.482470 -0.588054 0.237453 -0.404344 -0.399293 0.124086 -0.381943 -0.228527 -0.238437 -0.357858 -0.252038 -0.240568 -0.208202 0.249169 0.235136 0.243430 0.297186 0.237565 0.238589 0.223915 0.225112 0.250500 0.226883 0.228144 0.228793 0.279764 0.308549 0.370205</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">-0.070631 -0.036783 0.352278 0.290907 -0.233301 -0.109488 0.237453 -0.107158 -0.161727 0.124086 -0.143354 -0.004612 -0.013325 -0.107358 -0.025154 -0.012424 0.020591</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">2.03584182e-01 -1.25920213e-01 5.76102349e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.74991086e+02 7.85699262e+00 1.69351649e+02 -7.03466795e+00 -8.42194103e+00 9.09126005e+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">-7.0194 -1.2414 -0.0007 -0.0005 -0.0005 1.2969 21.4146 46.8862 66.2974</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">21.3678 46.8587 66.2803 88.8230 117.5028 128.2304 166.9111 190.0659 242.1255 250.9239 277.0020 289.3439 329.3799 362.0430 406.2537 425.2572 468.8607 509.0202 521.6164 544.5238 569.2339 577.8377 613.6477 636.8008 653.0788 690.0451 706.1518 731.2549 753.1445 759.9507 766.3196 779.1940 846.2009 858.6802 861.3191 872.4298 888.4361 936.5136 944.2503 977.9119 983.0292 988.9503 1003.1853 1009.4181 1028.0137 1030.7825 1074.3900 1080.7126 1093.8249 1152.6929 1161.1272 1167.6014 1172.0309 1189.4468 1197.5186 1233.6360 1267.3600 1301.9286 1310.2726 1318.9433 1331.3241 1363.7460 1374.5894 1381.2085 1432.8435 1447.6226 1467.9484 1473.6381 1480.6691 1575.7847 1580.4377 1608.1372 1614.9403 1630.2739 1648.8442 2954.6810 3037.2534 3083.1135 3120.2711 3126.1443 3127.1477 3138.1076 3139.8460 3148.0961 3157.9059 3162.2163 3172.4160 3448.0080 3463.4534 3593.2388</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">4.0190 4.6179 4.3028 4.5058 3.8774 3.3545 5.3003 2.3058 4.0623 1.5766 3.9661 3.7135 3.4140 3.6918 2.9037 3.5700 3.6503 3.8706 3.9634 3.9344 4.9183 1.1886 5.5586 4.8738 3.5868 1.4604 1.8571 2.8185 4.1469 1.4576 1.9010 3.0849 3.2710 1.5112 1.2700 1.5819 1.6748 1.4340 1.3894 1.3125 1.7413 2.9732 3.0881 1.4366 2.1732 2.0575 2.3760 1.9015 1.9340 1.2887 1.3858 1.1056 1.0539 1.1376 2.6263 1.7542 2.2754 1.7000 1.3421 1.3317 1.5998 1.4161 4.8638 4.4845 2.2965 2.5335 1.2981 1.9376 2.3413 5.9577 6.0003 6.0171 6.8848 5.0972 1.1679 1.0650 1.0965 1.0881 1.0846 1.0864 1.0877 1.0898 1.0927 1.0961 1.0950 1.1016 1.0993 1.0644 1.0467 1.0980</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0011 0.0060 0.0111 0.0209 0.0315 0.0325 0.0870 0.0491 0.1403 0.0585 0.1793 0.1832 0.2182 0.2851 0.2824 0.3804 0.4728 0.5909 0.6354 0.6873 0.9390 0.2338 1.2333 1.1645 0.9014 0.4097 0.5456 0.8880 1.3859 0.4960 0.6578 1.1035 1.3800 0.6565 0.5551 0.7094 0.7789 0.7410 0.7299 0.7395 0.9914 1.7133 1.8311 0.8624 1.3532 1.2880 1.6159 1.3085 1.3634 1.0089 1.1008 0.8881 0.8530 0.9483 2.2190 1.5729 2.1533 1.6977 1.3575 1.3649 1.6706 1.5517 5.4147 5.0406 2.7779 3.1281 1.6481 2.4792 3.0243 8.7161 8.8303 9.1682 10.5792 7.9818 1.8708 5.4781 5.9598 6.0937 6.2214 6.2556 6.2671 6.3229 6.3470 6.4003 6.4335 6.4903 6.5185 7.4554 7.3978 8.3528</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">1.1825 0.1509 0.2073 0.5037 2.2749 6.0744 1.5177 17.3415 0.9242 77.2701 3.2386 0.8821 15.0318 2.6159 0.6742 4.4630 8.8744 4.9991 6.9320 2.0013 1.9162 169.4912 4.6000 1.0581 14.4569 71.9981 40.3704 30.9212 5.9894 73.5566 32.3012 59.2192 4.6684 13.9360 4.1235 7.4534 10.5837 1.8254 4.2139 0.0728 0.2596 0.1979 4.4411 1.6079 13.4499 8.0214 25.1316 6.0094 0.4327 1.3455 122.6733 17.3317 0.4277 5.2733 16.6528 1.0093 0.7324 25.3187 14.3735 9.0212 3.1018 10.2781 8.0209 20.7016 3.7479 16.4443 18.4775 33.4833 35.8554 14.8023 8.1421 7.3043 11.7120 6.2085 46.2204 43.4073 28.4453 20.7530 2.5111 2.7827 5.9675 12.2191 16.8269 18.3468 25.4049 42.5695 19.0734 81.5976 22.7902 11.0411</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-709.340496</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-709.325286</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-709.324342</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-709.383803</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">60.157</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">125.147</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">50.008</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.503</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.261</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.883</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.470</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.227</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.776</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.787</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.663</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.761</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.724</scalar>
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                        </list>
                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.457</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.940</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.415</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.202</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.152</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.489</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.427</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-229.011273</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.832020e+20</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">19.920134</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">45.867803</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.172150e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.235907</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">12.056121</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.132759e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.123063</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.704044</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.364053e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.561164</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.107639</scalar>
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               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000278470</scalar>
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               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5175 -0.3201 1.4643</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5857</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.3238 -2.5665 3.0088</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.8538 4.7809 -8.6347 1.3238 -2.5665 3.0088</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-4.3727 14.4209 4.5339 10.0134 -2.1388 -1.4677 -0.8220 11.1551 15.9299 9.5449</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4831.6276 -989.2770 -333.2428 -18.3631 -79.0303 -5.6078 26.3040 16.2249 10.4346 -1019.0263 -1071.5558 -237.4516 -29.3454 -16.2295 13.4012</array>
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">1.837E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.867E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.259537</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2747466</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H15N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2323061 -0.5668303 0.1180407</array>
                  <array dataType="xsd:double"
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                        <array dataType="xsd:double" id="a1.57" size="3">0.000001067 0.000004577 -0.000017536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000010705 0.000004711 0.000005031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000003496 0.000000394 -0.000000385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000001246 0.000001829 -0.000005911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000020301 0.000004367 -0.000000157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000003275 0.000033469 0.000000253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000010502 0.000050125 -0.000035995</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.213694"
                        y3="-0.732715"
                        z3="-2.554482"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.587825"
                        y3="-0.353672"
                        z3="-0.07622"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.044497"
                        y3="-0.063594"
                        z3="0.102855"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.341438"
                        y3="0.166532"
                        z3="0.793273"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.186867"
                        y3="-1.330935"
                        z3="-1.194504"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.819571"
                        y3="-0.022931"
                        z3="0.730108"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.896997"
                        y3="0.083335"
                        z3="-1.027855"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.619475"
                        y3="0.046904"
                        z3="1.401359"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.558923"
                        y3="0.438151"
                        z3="-0.400826"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.548853"
                        y3="-0.581255"
                        z3="1.811655"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.274002"
                        y3="0.346677"
                        z3="-0.862573"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.996292"
                        y3="0.309861"
                        z3="1.564036"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.962071"
                        y3="0.300885"
                        z3="-0.470653"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.951916"
                        y3="-0.728061"
                        z3="1.753737"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.831043"
                        y3="0.4637"
                        z3="0.432161"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.655844"
                        y3="-0.292098"
                        z3="0.605008"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.017537"
                        y3="0.807518"
                        z3="1.612284"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.914766"
                        y3="-2.16334"
                        z3="-1.178681"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.804113"
                        y3="-1.763056"
                        z3="-0.943055"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.44707"
                        y3="0.021595"
                        z3="-2.024298"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.991017"
                        y3="-0.108401"
                        z3="2.285942"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.998361"
                        y3="-0.921562"
                        z3="2.696615"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.912212"
                        y3="0.468366"
                        z3="-1.7454"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.420734"
                        y3="0.382009"
                        z3="2.571957"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.485802"
                        y3="0.675255"
                        z3="-1.355349"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.491482"
                        y3="-1.176743"
                        z3="2.594269"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.900494"
                        y3="0.666337"
                        z3="0.5589"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.74478"
                        y3="-0.399908"
                        z3="0.551752"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.552675"
                        y3="-1.363771"
                        z3="-3.284329"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.66029"
                        y3="-0.265128"
                        z3="-2.815234"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.963866"
                        y3="1.236974"
                        z3="-1.250747"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" 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/c16-11-14(12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)17/h1-10,17H,11,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,15,17,8,9,11,14,5,6,4,7,3,10,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:32ONC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s5;s4;s4;s1s7;s7;s8;s9;s10;s11;s12s13;s14s15;s5;s6;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
