<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275794</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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="0.11923"
                        y3="0.25218"
                        z3="2.30073"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.72199"
                        y3="-2.14709"
                        z3="0.1702"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.66142"
                        y3="-1.90378"
                        z3="-0.78694"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.16747"
                        y3="0.98523"
                        z3="0.30052"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.01984"
                        y3="0.08611"
                        z3="-0.3519"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.00157"
                        y3="0.51553"
                        z3="1.12627"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3149"
                        y3="0.39951"
                        z3="0.41927"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.4134"
                        y3="2.36305"
                        z3="0.2262"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.85364"
                        y3="-1.40807"
                        z3="-0.25909"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.11674"
                        y3="0.56849"
                        z3="-1.0806"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.50219"
                        y3="2.83973"
                        z3="-0.50833"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.30188"
                        y3="-3.33603"
                        z3="-0.63014"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.35266"
                        y3="1.94276"
                        z3="-1.16371"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.53154"
                        y3="0.95815"
                        z3="-0.84898"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.35493"
                        y3="-0.28744"
                        z3="1.06621"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.79251"
                        y3="-3.52287"
                        z3="0.4178"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.77657"
                        y3="0.82197"
                        z3="-1.4671"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.59755"
                        y3="-0.42568"
                        z3="0.44329"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.80841"
                        y3="0.12905"
                        z3="-0.82309"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.7613"
                        y3="3.0619"
                        z3="0.75106"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.79231"
                        y3="-0.1382"
                        z3="-1.56842"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.08678"
                        y3="-1.28265"
                        z3="-1.08067"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.02879"
                        y3="-3.72093"
                        z3="-1.62038"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.21755"
                        y3="-3.90995"
                        z3="-0.34173"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.69299"
                        y3="3.91144"
                        z3="-0.56329"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.20615"
                        y3="2.31432"
                        z3="-1.73055"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.73304"
                        y3="1.50482"
                        z3="-1.35457"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.17992"
                        y3="-0.7066"
                        z3="2.06215"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.0603"
                        y3="-4.58123"
                        z3="0.5188"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.70663"
                        y3="-2.97223"
                        z3="0.16854"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.46155"
                        y3="-3.17799"
                        z3="1.40753"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.94584"
                        y3="1.25854"
                        z3="-2.45064"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.40253"
                        y3="-0.9594"
                        z3="0.94727"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.77889"
                        y3="0.02457"
                        z3="-1.3088"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C16H15NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.17669999999987</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/C16H15NO2/c1-2-17-16(19)14-11-7-6-10-13(14)15(18)12-8-4-3-5-9-12/h3-11,17H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,19,17,18,11,13,14,15,8,10,7,4,5,6,9,3,1,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s4;s2s3s5;s5;s8;s3;s10s11;s7;s7;s12;s14;s15;s17s18;s8;s10;s3;s12;s12;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;/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-12733.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=000275794.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000275794</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 14 12 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="34">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="34">0 0 2 0 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="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 10 10 11 11 12 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">6 9 9 12 22 5 6 8 9 10 7 14 15 11 20 13 21 13 25 16 23 24 26 17 27 18 28 29 30 31 19 32 19 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2097 1.2184 1.3949 1.485 1.0158 1.4002 1.5064 1.4016 1.5063 1.4025 1.496 1.4027 1.4043 1.3972 1.0905 1.3968 1.0926 1.3991 1.0899 1.5267 1.1127 1.1185 1.0899 1.3967 1.0918 1.3969 1.0946 1.0964 1.0959 1.0991 1.3998 1.0893 1.3985 1.0894 1.0903</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">9 9 12 5 5 6 4 4 9 1 1 4 6 6 14 4 4 11 2 2 3 5 5 13 8 8 13 3 3 3 16 16 23 10 10 11 7 7 17 7 7 18 12 12 12 29 29 30 14 14 19 15 15 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">12 22 22 6 8 8 9 10 10 4 7 7 14 15 15 11 20 20 3 5 5 13 21 21 13 25 25 16 23 24 23 24 24 11 26 26 17 27 27 18 28 28 29 30 31 30 31 31 19 32 32 19 33 33 18 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">120.6457 121.4437 116.2278 121.8449 119.982 118.149 122.7589 119.8251 117.3551 121.5067 121.9789 116.5138 122.14 118.059 119.7998 119.9997 119.9711 120.0256 121.7983 123.008 115.0567 120.0927 119.5461 120.3543 120.0815 119.8926 120.024 111.3507 108.1568 108.8997 110.8244 110.308 107.1737 120.0146 119.909 120.073 119.9338 120.3415 119.7238 120.1189 119.213 120.6676 110.8829 112.3543 111.337 107.5928 107.0673 107.3572 120.1147 119.9363 119.9487 119.9117 119.9672 120.1199 120.1184 119.908 119.9733</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">12 12 22 22 9 9 9 22 22 22 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 9 9 1 1 4 4 6 6 15 15 6 6 14 14 4 4 20 20 5 5 21 21 8 8 25 25 3 3 3 23 23 23 24 24 24 7 7 27 27 7 7 28 28 14 14 32 32 15 15 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">9 9 9 9 12 12 12 12 12 12 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">2 5 2 5 16 23 24 16 23 24 9 10 9 10 1 7 1 7 11 20 11 20 2 3 2 3 13 21 13 21 14 15 14 15 17 27 17 27 18 28 18 28 13 25 13 25 11 26 11 26 10 26 10 26 29 30 31 29 30 31 29 30 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">10.8021 -173.3307 175.4614 -8.6714 105.2561 -132.7453 -16.5948 -60.1708 61.8278 177.9783 -1.2196 -178.3061 176.9629 -0.1236 88.1053 -92.1764 -90.1093 89.6091 0.5533 -178.7564 178.8023 -0.5074 -121.1121 63.0765 56.0421 -119.7693 -0.4784 178.5725 -177.72 1.331 166.4425 -13.1477 -13.2745 167.1353 179.9981 -0.3518 -0.4187 179.2315 -179.7664 0.513 0.6335 -179.0871 -0.382 -179.876 178.9273 -0.5667 0.6509 179.9808 -178.3923 0.9375 -0.2202 -179.5489 179.2731 -0.0555 179.3268 58.8836 -61.5771 58.8861 -61.5571 177.9823 -59.6428 179.9141 59.4534 0.0034 179.8041 -179.6489 0.1518 -0.4311 179.9769 179.2854 -0.3065 0.2004 -179.9856 -179.6002 0.2137 0.0139 -179.7999 179.6052 -0.2086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">181</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 10440 NPrTT= 53745 LenC2= 9595 LenP2D= 31625.</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= 220 RedAO= T EigKep= 6.24D-04 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 20 out of a maximum of 181</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="96">0.00084 0.00219 0.00405 0.00602 0.01139 0.01327 0.01588 0.01675 0.01819 0.01885 0.02051 0.02068 0.02091 0.02093 0.02098 0.02102 0.02108 0.02110 0.02119 0.02120 0.02125 0.02130 0.02168 0.02301 0.02631 0.04128 0.04167 0.04683 0.05346 0.05546 0.05679 0.09437 0.12672 0.15121 0.15694 0.15956 0.15987 0.15997 0.15999 0.16000 0.16001 0.16003 0.16015 0.16024 0.16037 0.16065 0.21475 0.21994 0.22002 0.22004 0.22129 0.22587 0.23407 0.23934 0.24337 0.24470 0.24867 0.25184 0.25961 0.28841 0.29870 0.30049 0.31628 0.32057 0.32286 0.33412 0.33779 0.33985 0.34092 0.34113 0.34288 0.34525 0.34586 0.34774 0.34817 0.34825 0.34858 0.34887 0.34997 0.35704 0.41598 0.41625 0.41882 0.42615 0.44867 0.44920 0.45325 0.45494 0.45801 0.45831 0.46059 0.46145 0.48595 0.49648 0.80866 0.95688</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.98360935D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00081642 0.00000090</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000057 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="171">2.40005 2.40319 2.61283 2.78528 1.93000 2.70084 2.85440 2.68859 2.86891 2.67632 2.84361 2.68742 2.68737 2.66429 2.06964 2.66554 2.06835 2.67157 2.06975 2.91828 2.09181 2.08474 2.06980 2.66846 2.06960 2.66084 2.06948 2.08936 2.08962 2.08418 2.67253 2.07005 2.67791 2.06989 2.07071 2.13200 2.07938 2.05788 2.13605 2.07800 2.05965 2.18646 2.08073 2.01599 2.09801 2.09889 2.08605 2.13767 2.06281 2.08130 2.11362 2.08046 2.08813 2.14152 2.10238 2.03613 2.11494 2.05666 2.11149 2.08852 2.09267 2.10184 1.96253 1.90186 1.85268 1.93097 1.92675 1.88597 2.09031 2.09365 2.09921 2.09842 2.09324 2.09141 2.10183 2.06294 2.11841 1.92072 1.94706 1.92599 1.88651 1.89854 1.88371 2.09610 2.09262 2.09447 2.09480 2.09464 2.09374 2.09380 2.09438 2.09500 0.17075 -3.05590 3.12995 -0.09670 1.79852 -2.33724 -0.30998 -1.16282 0.98460 3.01187 0.17097 -2.96604 -3.12119 0.02498 0.71516 -2.44962 -2.27737 0.84105 -0.01595 -3.10985 2.98167 -0.11223 -2.45749 0.76714 0.67967 -2.37889 -0.01827 3.10913 3.12746 -0.02832 -2.78172 0.30228 0.38306 -2.81612 3.08765 -0.03738 0.00424 -3.12080 -3.10072 0.03653 -0.01481 3.12245 -0.00044 -3.12319 3.09325 -0.02950 0.00185 3.13960 -3.12511 0.01264 0.00762 -3.13011 3.13027 -0.00746 -3.10905 1.08023 -1.01367 1.04313 -1.05077 3.13851 -1.04366 -3.13757 1.05172 0.00801 -3.13148 3.13307 -0.00643 0.01309 -3.13077 -3.12403 0.01530 -0.00983 3.13571 3.12967 -0.00798 -0.00071 3.13693 -3.14004 -0.00239</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">0.00004 -0.00005 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="171">0.00006 -0.00007 0.00007 0.00003 0.00001 0.00009 -0.00005 -0.00005 -0.00004 -0.00006 -0.00008 0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 -0.00004 0.00000 0.00006 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00010 -0.00003 0.00008 -0.00007 -0.00003 0.00014 -0.00009 0.00001 0.00008 -0.00004 -0.00001 0.00005 -0.00003 0.00004 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00009 -0.00009 0.00001 -0.00001 0.00000 0.00004 -0.00007 0.00005 0.00000 -0.00007 0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00035 0.00031 0.00003 -0.00001 -0.00175 -0.00177 -0.00172 -0.00143 -0.00144 -0.00140 -0.00078 -0.00046 -0.00042 -0.00011 -0.00007 0.00005 -0.00041 -0.00029 0.00009 0.00010 0.00042 0.00042 0.00138 0.00142 0.00107 0.00112 0.00002 0.00000 0.00031 0.00028 -0.00016 -0.00009 -0.00028 -0.00021 0.00002 0.00004 -0.00005 -0.00003 -0.00001 -0.00004 0.00006 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00009 0.00005 0.00011 0.00007 -0.00010 -0.00007 -0.00007 -0.00004 0.00030 0.00028 0.00030 0.00036 0.00033 0.00036 0.00035 0.00032 0.00034 0.00003 0.00000 0.00000 -0.00002 -0.00004 -0.00004 -0.00001 0.00000 -0.00001 -0.00005 0.00001 -0.00002 0.00002 0.00005 0.00001 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00002 0.00007 -0.00009 0.00000 0.00007 -0.00012 0.00001 0.00011 -0.00004 -0.00001 0.00005 0.00005 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00004 0.00010 -0.00014 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00024 -0.00021 0.00060 0.00063 -0.00026 -0.00023 -0.00025 -0.00109 -0.00106 -0.00108 0.00030 0.00018 0.00013 0.00001 -0.00048 -0.00048 -0.00031 -0.00030 -0.00002 -0.00001 -0.00019 -0.00018 0.00044 0.00041 0.00055 0.00052 0.00002 0.00004 -0.00008 -0.00007 0.00028 0.00026 0.00028 0.00025 -0.00008 -0.00006 -0.00006 -0.00004 0.00007 0.00003 0.00004 0.00001 -0.00002 0.00005 -0.00003 0.00004 -0.00006 -0.00003 -0.00007 -0.00004 0.00005 0.00002 -0.00001 -0.00004 -0.00004 -0.00008 -0.00003 -0.00005 -0.00008 -0.00003 -0.00004 -0.00008 -0.00003 0.00003 0.00005 0.00001 0.00003 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">0.00007 -0.00010 0.00006 0.00001 0.00000 0.00009 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 0.00002 0.00002 0.00003 0.00001 0.00005 0.00001 -0.00003 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00014 -0.00016 -0.00003 0.00021 -0.00021 0.00002 0.00018 -0.00007 -0.00002 0.00009 0.00002 0.00001 -0.00003 0.00002 0.00004 -0.00005 0.00005 0.00011 -0.00017 0.00000 0.00012 -0.00012 0.00001 -0.00003 0.00002 0.00004 -0.00008 0.00005 0.00004 -0.00008 0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00004 -0.00006 0.00006 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00011 0.00010 0.00063 0.00062 -0.00202 -0.00200 -0.00198 -0.00252 -0.00251 -0.00248 -0.00048 -0.00028 -0.00029 -0.00009 -0.00055 -0.00043 -0.00071 -0.00059 0.00008 0.00009 0.00022 0.00024 0.00182 0.00183 0.00162 0.00164 0.00004 0.00003 0.00023 0.00022 0.00012 0.00016 0.00000 0.00004 -0.00006 -0.00002 -0.00011 -0.00006 0.00006 -0.00001 0.00010 0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 -0.00004 -0.00004 -0.00009 -0.00009 0.00026 0.00020 0.00027 0.00031 0.00025 0.00032 0.00030 0.00024 0.00031 0.00006 0.00006 0.00001 0.00001 -0.00005 -0.00004 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">2.40012 2.40309 2.61289 2.78530 1.93000 2.70093 2.85434 2.68853 2.86885 2.67625 2.84355 2.68744 2.68739 2.66432 2.06965 2.66559 2.06836 2.67154 2.06975 2.91833 2.09179 2.08474 2.06980 2.66846 2.06959 2.66083 2.06948 2.08936 2.08960 2.08417 2.67253 2.07005 2.67791 2.06989 2.07071 2.13193 2.07938 2.05802 2.13589 2.07797 2.05986 2.18625 2.08075 2.01617 2.09794 2.09887 2.08615 2.13769 2.06282 2.08127 2.11363 2.08050 2.08808 2.14157 2.10250 2.03597 2.11494 2.05678 2.11138 2.08853 2.09264 2.10186 1.96256 1.90178 1.85273 1.93101 1.92668 1.88600 2.09030 2.09363 2.09924 2.09844 2.09323 2.09140 2.10184 2.06290 2.11843 1.92073 1.94702 1.92593 1.88658 1.89857 1.88371 2.09610 2.09262 2.09446 2.09481 2.09465 2.09373 2.09380 2.09438 2.09499 0.17086 -3.05580 3.13059 -0.09608 1.79651 -2.33924 -0.31196 -1.16534 0.98210 3.00938 0.17050 -2.96631 -3.12149 0.02489 0.71461 -2.45004 -2.27808 0.84046 -0.01587 -3.10975 2.98189 -0.11199 -2.45567 0.76897 0.68130 -2.37725 -0.01823 3.10916 3.12769 -0.02810 -2.78160 0.30244 0.38306 -2.81608 3.08759 -0.03740 0.00413 -3.12086 -3.10067 0.03652 -0.01471 3.12248 -0.00045 -3.12316 3.09323 -0.02948 0.00187 3.13962 -3.12508 0.01267 0.00758 -3.13016 3.13019 -0.00755 -3.10879 1.08043 -1.01340 1.04344 -1.05052 3.13883 -1.04336 -3.13733 1.05203 0.00807 -3.13143 3.13308 -0.00642 0.01304 -3.13081 -3.12400 0.01532 -0.00983 3.13570 3.12967 -0.00799 -0.00072 3.13694 -3.14005 -0.00239</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">0.000045 0.000007 0.005811 0.000816</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">-7.019314e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 10 10 11 11 12 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">6 9 9 12 22 5 6 8 9 10 7 14 15 11 20 13 21 13 25 16 23 24 26 17 27 18 28 29 30 31 19 32 19 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2701 1.2717 1.3826 1.4739 1.0213 1.4292 1.5105 1.4227 1.5182 1.4162 1.5048 1.4221 1.4221 1.4099 1.0952 1.4105 1.0945 1.4137 1.0953 1.5443 1.1069 1.1032 1.0953 1.4121 1.0952 1.4081 1.0951 1.1056 1.1058 1.1029 1.4142 1.0954 1.4171 1.0953 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">9 9 12 5 5 6 4 4 9 1 1 4 6 6 14 4 4 11 2 2 3 5 5 13 8 8 13 3 3 3 16 16 23 10 10 11 7 7 17 7 7 18 12 12 12 29 29 30 14 14 19 15 15 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">12 22 22 6 8 8 9 10 10 4 7 7 14 15 15 11 20 20 3 5 5 13 21 21 13 25 25 16 23 24 23 24 24 11 26 26 17 27 27 18 28 28 29 30 31 30 31 31 19 32 32 19 33 33 18 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">122.1544 119.1398 117.9076 122.3864 119.0608 118.0095 125.2748 119.2172 115.5076 120.2072 120.2573 119.5221 122.4793 118.1902 119.2495 121.1012 119.2018 119.641 122.6998 120.4576 116.6617 121.1772 117.8381 120.9796 119.6635 119.9011 120.4266 112.4446 108.9683 106.1506 110.6364 110.3949 108.0579 119.7661 119.9575 120.276 120.2306 119.9337 119.8289 120.426 118.1975 121.376 110.049 111.5585 110.3511 108.0893 108.7782 107.9287 120.0977 119.898 120.0042 120.0233 120.0143 119.9623 119.966 119.9991 120.0345</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">12 12 22 22 9 9 9 22 22 22 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 9 9 1 1 4 4 6 6 15 15 6 6 14 14 4 4 20 20 5 5 21 21 8 8 25 25 3 3 3 23 23 23 24 24 24 7 7 27 27 7 7 28 28 14 14 32 32 15 15 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">9 9 9 9 12 12 12 12 12 12 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">2 5 2 5 16 23 24 16 23 24 9 10 9 10 1 7 1 7 11 20 11 20 2 3 2 3 13 21 13 21 14 15 14 15 17 27 17 27 18 28 18 28 13 25 13 25 11 26 11 26 10 26 10 26 29 30 31 29 30 31 29 30 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">9.7834 -175.0901 179.333 -5.5405 103.0478 -133.914 -17.7604 -66.6245 56.4136 172.5672 9.7961 -169.9413 -178.8312 1.4314 40.9756 -140.3526 -130.4834 48.1884 -0.9137 -178.1811 170.8371 -6.4303 -140.8036 43.9538 38.9425 -136.3002 -1.047 178.1399 179.1905 -1.6226 -159.381 17.3195 21.9479 -161.3516 176.9095 -2.142 0.2426 -178.8088 -177.6585 2.0932 -0.8485 178.9031 -0.0253 -178.9458 177.2303 -1.6902 0.1058 179.8856 -179.0556 0.7241 0.4367 -179.3424 179.3514 -0.4276 -178.1352 61.8929 -58.0789 59.7671 -60.2049 179.8234 -59.7974 -179.7693 60.259 0.459 -179.4209 179.5115 -0.3684 0.7502 -179.3799 -178.9935 0.8765 -0.563 179.6632 179.3168 -0.457 -0.0409 179.7328 -179.9109</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.11923"
                                 y3="0.25218"
                                 z3="2.300728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.721992"
                                 y3="-2.147092"
                                 z3="0.170203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.661424"
                                 y3="-1.903776"
                                 z3="-0.786942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.16747"
                                 y3="0.985231"
                                 z3="0.300516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.019841"
                                 y3="0.086114"
                                 z3="-0.351896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.001574"
                                 y3="0.515533"
                                 z3="1.126268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.314895"
                                 y3="0.399505"
                                 z3="0.419273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.413397"
                                 y3="2.363046"
                                 z3="0.226195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.853638"
                                 y3="-1.408073"
                                 z3="-0.259094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.116737"
                                 y3="0.568485"
                                 z3="-1.0806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.502186"
                                 y3="2.839729"
                                 z3="-0.508331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.301882"
                                 y3="-3.336027"
                                 z3="-0.630135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.352656"
                                 y3="1.942757"
                                 z3="-1.16371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.531536"
                                 y3="0.958151"
                                 z3="-0.848976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.354926"
                                 y3="-0.287439"
                                 z3="1.06621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.792508"
                                 y3="-3.522865"
                                 z3="0.417799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.776567"
                                 y3="0.821965"
                                 z3="-1.467099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.597551"
                                 y3="-0.425676"
                                 z3="0.443294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.808406"
                                 y3="0.129051"
                                 z3="-0.82309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.761295"
                                 y3="3.061896"
                                 z3="0.751056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.79231"
                                 y3="-0.138203"
                                 z3="-1.56842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.08678"
                                 y3="-1.282648"
                                 z3="-1.080672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.028794"
                                 y3="-3.720934"
                                 z3="-1.620377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.217547"
                                 y3="-3.909945"
                                 z3="-0.341734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.692986"
                                 y3="3.911438"
                                 z3="-0.563287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.206151"
                                 y3="2.314323"
                                 z3="-1.730547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.733037"
                                 y3="1.504816"
                                 z3="-1.354566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.179923"
                                 y3="-0.7066"
                                 z3="2.062146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.060299"
                                 y3="-4.581232"
                                 z3="0.518798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.706626"
                                 y3="-2.972234"
                                 z3="0.168541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.461553"
                                 y3="-3.177988"
                                 z3="1.407526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.945842"
                                 y3="1.258539"
                                 z3="-2.450642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.402533"
                                 y3="-0.9594"
                                 z3="0.947267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.778891"
                                 y3="0.024571"
                                 z3="-1.308803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C16H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.17669999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO2/c1-2-17-16(19)14-11-7-6-10-13(14)15(18)12-8-4-3-5-9-12/h3-11,17H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,19,17,18,11,13,14,15,8,10,7,4,5,6,9,3,1,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s4;s2s3s5;s5;s8;s3;s10s11;s7;s7;s12;s14;s15;s17s18;s8;s10;s3;s12;s12;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.131587 0.000000 3.804711 2.285010 0.000000 2.374241 3.499281 3.128100 0.000000 3.267463 2.398502 2.448310 1.400210 0.000000 1.209671 3.927015 3.154837 1.506369 2.540765 0.000000 2.370294 4.779503 3.265868 2.553295 3.437060 1.496034 0.000000 3.230218 4.696477 4.449458 1.401563 2.426187 2.495111 3.366950 0.000000 3.509601 1.218394 1.394890 2.551841 1.506264 3.010199 3.710407 3.827618 0.000000 4.529732 3.015740 3.496694 2.425036 1.402452 3.820593 4.681617 2.798130 2.485372 0.000000 4.501633 5.037570 5.095770 2.423812 2.799915 3.787165 4.624419 1.397217 4.304249 2.421511 0.000000 4.636653 2.812657 1.484992 4.504290 3.839251 4.244002 4.203501 5.869259 2.502524 4.834412 6.557144 0.000000 5.031444 4.347865 4.709618 2.799259 2.425399 4.304861 5.164639 2.422644 3.780668 1.396850 1.399064 6.120252 0.000000 3.625474 5.364118 3.606043 2.933718 3.690503 2.537377 1.402667 3.435455 4.172095 4.670325 4.463999 4.674321 4.992378 0.000000 2.817210 5.480532 3.891669 3.822728 4.614017 2.487295 1.404309 4.683050 4.552391 5.939739 5.987478 4.385214 6.520952 2.428457 0.000000 4.315976 3.782296 2.487322 4.917133 4.639662 4.175663 3.957004 6.288615 3.454362 5.853763 7.224633 1.526684 7.039643 4.714911 3.650968 0.000000 4.786107 6.459892 4.439827 4.325107 4.979024 3.810517 2.423501 4.774722 5.279313 5.911401 5.732001 5.240826 6.238236 1.396684 2.797537 5.134869 0.000000 4.209989 6.555492 4.673021 4.971566 5.696433 3.779336 2.427348 5.738789 5.583360 6.956455 6.983928 4.982767 7.516470 2.802384 1.396872 4.178695 2.424917 0.000000 5.019933 6.986670 4.910506 5.172512 5.847421 4.294338 2.798966 5.775722 5.894030 6.943848 6.875349 5.379448 7.395023 2.423265 2.419819 4.896114 1.399846 1.398539 0.000000 3.272344 5.596006 5.199357 2.163447 3.414047 2.684533 3.392487 1.090462 4.711076 3.888466 2.160119 6.561415 3.410858 3.498988 4.585652 6.773806 4.738562 5.590833 5.653466 0.000000 5.349226 2.864267 3.678370 3.412449 2.161457 4.699178 5.506687 3.890516 2.661833 1.092600 3.414131 4.825924 2.165059 5.482967 6.689698 6.035028 6.639453 7.664182 7.641847 4.980728 0.000000 3.719140 3.193924 1.015818 2.936682 2.615813 2.848034 2.566659 4.153254 2.110911 3.699894 4.901460 2.137851 4.715915 2.676226 3.277809 2.786044 3.437103 3.922039 3.988702 4.790566 4.073695 0.000000 5.584139 3.640052 2.114965 5.221960 4.505504 5.049005 4.774122 6.519552 3.278104 5.346479 7.119326 1.112690 6.612121 4.974649 4.941409 2.185555 5.311467 5.277641 5.453762 7.228742 5.238272 2.497976 0.000000 5.050959 2.373412 2.128896 4.937382 4.075815 4.819351 5.056061 6.301692 2.582790 4.920283 6.872856 1.118481 6.283984 5.613654 5.278960 2.183356 6.293677 5.995129 6.465709 7.071699 4.728657 3.024895 1.795555 0.000000 5.311965 6.102838 6.163926 3.411164 3.889848 4.652679 5.418691 2.158274 5.393907 3.409181 1.089947 7.632011 2.161337 5.162374 6.765149 8.269224 6.346474 7.706790 7.526091 2.486091 4.314904 5.913824 8.171819 7.962414 0.000000 6.099716 5.071469 5.589977 3.889124 3.412557 5.394626 6.226572 3.410379 4.642814 2.158056 2.161796 6.955622 1.089871 5.961327 7.592019 7.979646 7.145270 8.551663 8.356555 4.310946 2.492475 5.638244 7.373685 7.042874 2.490570 0.000000 3.956846 5.253435 3.726287 2.573168 3.255211 2.769162 2.169511 2.800454 4.046711 3.971465 3.600663 5.002961 4.113527 1.091817 3.420944 5.331265 2.157537 3.894167 3.410732 3.015157 4.819130 2.874478 5.279685 5.843821 4.260937 5.019187 0.000000 2.502456 5.448232 4.198069 4.143751 4.908565 2.667336 2.161197 5.070048 4.706361 6.289460 6.411392 4.507951 6.930705 3.415616 1.094628 3.544030 3.892052 2.170085 3.416849 4.956943 7.012250 3.819736 5.222503 5.251939 7.208635 8.018256 4.319463 0.000000 5.284736 4.511350 3.440648 5.999676 5.659460 5.240890 4.988233 7.377519 4.377794 6.820945 8.295599 2.173964 8.054032 5.725175 4.518006 1.096382 6.006988 4.869496 5.616006 7.860633 6.902521 3.792980 2.525903 2.525812 9.347914 8.963466 6.376251 4.318362 0.000000 4.275139 4.504833 2.768070 4.892788 4.848804 3.998620 3.403666 6.180864 3.912154 6.112436 7.207716 2.191879 7.178326 4.063733 2.904174 1.095872 4.268025 3.183715 3.875407 6.545279 6.425501 2.653137 2.564352 3.112952 8.202262 8.155682 4.828220 2.990459 1.768981 0.000000 3.591820 3.567727 2.774956 4.605603 4.461753 3.732664 3.808319 5.967750 3.357131 5.747259 6.976186 2.181713 6.883420 4.831595 3.472266 1.099105 5.442645 4.282458 5.207070 6.392375 6.015970 3.150222 3.106488 2.532795 8.005947 7.861326 5.443483 3.080435 1.765624 1.768509 0.000000 5.743078 7.112770 5.077450 4.956098 5.517003 4.692021 3.410915 5.233389 5.911743 6.253643 5.996144 5.913712 6.464938 2.157737 3.886834 5.977175 1.089315 3.411183 2.160714 5.219754 6.937715 4.063088 5.830408 6.963801 6.511249 7.265275 2.481641 4.981331 6.817314 5.127886 6.382783 0.000000 4.872999 7.264523 5.435346 5.935049 6.635346 4.644987 3.414514 6.736738 6.387197 7.936378 8.014193 5.501643 8.545273 3.891801 2.158327 4.459144 3.412651 1.089425 2.161452 6.547858 8.611533 4.779409 5.774812 6.477078 8.738033 9.591527 4.983573 2.499372 4.946896 3.453379 4.545910 4.311263 0.000000 6.088687 7.947756 5.795506 6.234740 6.866019 5.384549 3.889227 6.794786 6.866207 7.917630 7.847289 6.129312 8.355989 3.410033 3.407880 5.608628 2.161064 2.160586 1.090263 6.645451 8.576677 4.876143 6.057170 7.236913 8.455322 9.281800 4.308382 4.318859 6.195278 4.538964 6.022810 2.487276 2.489919 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5120929 0.3377859 0.2506620</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.93043 -9.93031 -9.92958 -9.92844 -9.92703 -9.92569 -9.92545 -9.92509 -9.92414 -9.91800 -9.91656 -9.91493 -9.91442 -9.88440 -0.99445 -0.96933 -0.83884 -0.80980 -0.80090 -0.72456 -0.70887 -0.70304 -0.69647 -0.67846 -0.61048 -0.59129 -0.57398 -0.56286 -0.55567 -0.53114 -0.52042 -0.49898 -0.46957 -0.44744 -0.43861 -0.43076 -0.42131 -0.41447 -0.41071 -0.39796 -0.39597 -0.39416 -0.38207 -0.37630 -0.36732 -0.35776 -0.34578 -0.34301 -0.33541 -0.33423 -0.32938 -0.32258 -0.31820 -0.31729 -0.30221 -0.25677 -0.25141 -0.24289 -0.24221 -0.21410 -0.21263 -0.20308</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.10289 -0.06232 -0.05655 -0.04740 -0.01747 -0.00210 0.07048 0.08217 0.08746 0.08955 0.09554 0.10099 0.10524 0.11644 0.12460 0.12579 0.13150 0.13719 0.13960 0.14444 0.15125 0.16380 0.16599 0.16994 0.18313 0.18621 0.19715 0.20713 0.21026 0.21105 0.22184 0.22728 0.23733 0.24541 0.24709 0.25856 0.26192 0.26486 0.27354 0.28401 0.28609 0.29068 0.29965 0.30311 0.30894 0.32433 0.33051 0.34110 0.34280 0.35234 0.35553 0.36109 0.36408 0.37104 0.37243 0.37653 0.38607 0.38748 0.39937 0.40257 0.41180 0.41573 0.41999 0.42581 0.43684 0.44236 0.45199 0.46055 0.46844 0.48667 0.49224 0.49327 0.49806 0.51726 0.53922 0.54368 0.55724 0.56640 0.57234 0.58966 0.59257 0.61104 0.62258 0.63046 0.63553 0.65913 0.66754 0.67637 0.68204 0.68483 0.72095 0.73262 0.75345 0.76852 0.79504 0.81514 0.83990 0.85375 0.86234 0.86959 0.89513 0.90006 0.91301 0.91688 0.92482 0.95003 0.95737 0.97691 0.99062 1.00441 1.01164 1.01814 1.05145 1.07741 1.09582 1.10297 1.11629 1.12873 1.13831 1.15423 1.17981 1.19170 1.20049 1.23164 1.26242 1.26983 1.28658 1.29778 1.35551 1.41204 1.48825 1.50530 1.71117 1.73853 22.26635 22.39624 22.51118 22.52029 22.53700 22.54612 22.57320 22.59127 22.60455 22.64012 22.66758 22.67467 22.67946 22.69822 22.77460 22.80454 31.48836 41.54821 41.57429</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-96.3295 50.0876 10.7562 -15.3483 40.5502 -22.8344 -24.9176 11.9692 6.1047 5.0117</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
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                                 y3="-0.721103"
                                 z3="1.603723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="3.197869"
                                 y3="-2.185249"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="1.069208"
                                 y3="-2.319841"
                                 z3="-0.727996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.92813"
                                 y3="0.691135"
                                 z3="-0.012745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.101821"
                                 z3="-0.32076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-0.297827"
                                 y3="0.114353"
                                 z3="0.655019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.664107"
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.000225"
                                 y3="2.103076"
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.147988"
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                                 z3="-0.226341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.265304"
                                 y3="0.53938"
                                 z3="-0.746962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="2.727083"
                                 z3="-0.608344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.962625"
                                 y3="-3.784632"
                                 z3="-0.603763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.326956"
                                 y3="1.941009"
                                 z3="-0.892808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.900701"
                                 y3="1.128924"
                                 z3="-1.073131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.763162"
                                 y3="0.33389"
                                 z3="1.082141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.025062"
                                 y3="-4.212096"
                                 z3="0.503744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.212727"
                                 y3="1.470254"
                                 z3="-1.4682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.06904"
                                 y3="0.686686"
                                 z3="0.691206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.297345"
                                 y3="1.255881"
                                 z3="-0.586307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.131544"
                                 y3="2.715647"
                                 z3="0.09171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.140381"
                                 y3="-0.086894"
                                 z3="-0.946972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.248729"
                                 y3="-1.806851"
                                 z3="-1.054703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.659924"
                                 y3="-4.207525"
                                 z3="-1.580923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.978642"
                                 y3="-4.147845"
                                 z3="-0.373928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.22583"
                                 y3="3.817133"
                                 z3="-0.707729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.257253"
                                 y3="2.416259"
                                 z3="-1.221972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.065047"
                                 y3="1.289373"
                                 z3="-1.762598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.563612"
                                 y3="-0.122306"
                                 z3="2.057517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.049238"
                                 y3="-5.314467"
                                 z3="0.58523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.051665"
                                 y3="-3.860997"
                                 z3="0.290286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.282614"
                                 y3="-3.790927"
                                 z3="1.475518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.389939"
                                 y3="1.899841"
                                 z3="-2.46017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.909318"
                                 y3="0.519331"
                                 z3="1.37362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.3141"
                                 y3="1.526457"
                                 z3="-0.892428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C16H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.17669999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO2/c1-2-17-16(19)14-11-7-6-10-13(14)15(18)12-8-4-3-5-9-12/h3-11,17H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,19,17,18,11,13,14,15,8,10,7,4,5,6,9,3,1,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s4;s2s3s5;s5;s8;s3;s10s11;s7;s7;s12;s14;s15;s17s18;s8;s10;s3;s12;s12;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.932568 0.000000 3.088968 2.329980 0.000000 2.413501 3.670808 3.097977 0.000000 3.026282 2.424743 2.469886 1.429225 0.000000 1.270052 4.207881 3.115576 1.510483 2.576215 0.000000 2.409016 5.583181 4.078935 2.604978 3.835385 1.504772 0.000000 3.537182 4.833764 4.458240 1.422740 2.458105 2.514793 3.102636 0.000000 3.089755 1.271713 1.382648 2.617938 1.518161 3.122614 4.410281 3.891924 0.000000 4.353438 2.888526 3.605321 2.454482 1.416246 3.852545 5.021158 2.811783 2.482409 0.000000 4.728970 5.081587 5.170582 2.466626 2.845621 3.820491 4.493970 1.409879 4.359388 2.443007 0.000000 3.943745 2.866401 1.473909 4.514752 3.858002 4.286649 5.140992 5.903626 2.500654 4.901012 6.625800 0.000000 5.058205 4.272991 4.824876 2.844479 2.462464 4.344134 5.294526 2.441163 3.805511 1.410544 1.413732 6.201336 0.000000 3.683081 6.214910 4.564368 3.052599 4.230826 2.566138 1.422119 3.189998 4.963873 5.209755 4.413428 5.706309 5.293430 0.000000 2.842883 6.529999 5.000594 3.866787 5.057814 2.511674 1.422097 4.343544 5.443445 6.303193 5.752208 5.803962 6.600970 2.453797 0.000000 3.663272 3.818611 2.509032 5.021654 4.689482 4.337678 5.053804 6.433464 3.463842 5.913316 7.367604 1.544288 7.144725 5.876312 5.338325 0.000000 4.844027 7.567971 5.766081 4.457811 5.636067 3.852684 2.457349 4.452993 6.308764 6.584193 5.610222 6.767174 6.581805 1.412090 2.828016 6.807266 0.000000 4.239766 7.828646 6.120043 5.046512 6.278135 3.814567 2.456236 5.333762 6.692739 7.475468 6.707341 6.854727 7.667020 2.830222 1.408053 6.355074 2.451588 0.000000 5.069102 8.285735 6.450252 5.287107 6.522371 4.340521 2.837330 5.380845 7.065120 7.598213 6.649054 7.285215 7.661156 2.448881 2.446938 7.024200 1.414244 1.417091 0.000000 3.767174 5.782307 5.187222 2.178098 3.448418 2.695999 2.808444 1.095207 4.787989 3.906399 2.171303 6.589993 3.432200 2.829235 3.877247 6.941752 3.894673 4.703296 4.712291 0.000000 5.053072 2.574798 3.803433 3.434627 2.156726 4.722771 5.953524 3.906005 2.612499 1.094524 3.442289 4.887657 2.185631 6.163505 7.207861 6.039271 7.534228 8.406940 8.551511 5.000387 0.000000 2.902739 3.231041 1.021314 2.790555 2.605186 2.629239 3.294433 4.078131 2.080874 3.833957 4.950977 2.150491 4.852644 3.638565 4.268531 2.879049 4.784566 5.282902 5.501500 4.667010 4.256150 0.000000 4.795283 3.706416 2.111481 5.150533 4.522372 4.959371 5.596969 6.474882 3.281546 5.478742 7.167026 1.106936 6.737287 5.940736 6.279640 2.194325 6.873668 7.174885 7.443963 7.141933 5.430937 2.491832 0.000000 4.504799 2.383077 2.072205 4.964852 4.047560 4.940382 5.980534 6.330247 2.542427 4.874909 6.882075 1.103195 6.257902 6.586538 6.685117 2.188440 7.727276 7.815476 8.284526 7.122929 4.636035 2.989366 1.788692 0.000000 5.630623 6.149417 6.245049 3.455270 3.940838 4.683643 5.155924 2.174151 5.454337 3.438852 1.095264 7.706706 2.183249 4.938446 6.342449 8.426310 5.971940 7.168132 7.009035 2.497680 4.354786 5.971475 8.222510 7.975801 0.000000 6.121706 4.934185 5.730469 3.939713 3.450806 5.437887 6.368369 3.436338 4.657707 2.175378 2.181662 7.048957 1.095291 6.292835 7.676680 8.077834 7.533668 8.716584 8.656309 4.340146 2.520924 5.825023 7.546134 6.999908 2.520629 0.000000 4.020665 5.842591 4.318781 2.718939 3.726178 2.795384 2.185453 2.730741 4.595777 4.510648 3.738216 5.585685 4.524474 1.095183 3.448055 6.040201 2.175297 3.925348 3.439844 2.627651 5.445718 3.437110 5.764063 6.384026 4.281612 5.467086 0.000000 2.503684 6.392526 5.077955 4.140041 5.214249 2.675218 2.166427 4.756546 5.444667 6.502245 6.147592 5.738414 6.903658 3.435984 1.095122 5.058145 3.922789 2.188055 3.448918 4.379754 7.346546 4.520273 6.349681 6.538270 6.790031 7.982704 4.339564 0.000000 4.706614 4.525112 3.455903 6.113925 5.701910 5.434956 6.103457 7.529605 4.378337 6.857729 8.431567 2.185856 8.137888 6.906182 6.286194 1.105643 7.762517 7.223840 7.911281 8.047296 6.872268 3.883495 2.533860 2.528495 9.499147 9.031941 7.082009 5.953843 0.000000 3.514546 4.568714 2.812502 4.973261 4.928586 4.062599 4.463376 6.324103 3.943040 6.251034 7.395839 2.205112 7.364463 5.242049 4.599275 1.105779 6.015372 5.472359 6.122524 6.685183 6.536973 2.778406 2.559500 3.115482 8.407835 8.359155 5.544441 4.403056 1.790091 0.000000 3.106438 3.560745 2.763747 4.766602 4.478234 4.032535 4.931622 6.161906 3.333021 5.708539 7.103036 2.187662 6.908840 5.955452 5.142529 1.102902 6.968709 6.292937 7.120212 6.653815 5.871174 3.215544 3.107692 2.534630 8.150167 7.848780 6.173413 4.679584 1.795526 1.786053 0.000000 5.806750 8.198536 6.378882 5.108481 6.202178 4.738515 3.449066 4.954777 6.929305 7.005582 5.934168 7.396234 6.897463 2.176240 3.923394 7.580432 1.095424 3.444429 2.179319 4.424757 7.933637 5.380967 7.380677 8.351561 6.187400 7.763978 2.502878 5.018106 8.513576 6.798514 7.833398 0.000000 4.899221 8.625292 6.944095 6.002277 7.215269 4.684682 3.448326 6.310339 7.544690 8.445218 7.691436 7.544127 8.659912 3.925553 2.173783 6.855585 3.443633 1.095337 2.181360 5.646006 9.362142 6.157379 7.879654 8.501791 8.131288 9.713982 5.020681 2.526212 7.633815 5.936529 6.748694 4.348823 0.000000 6.139167 9.351220 7.454373 6.359013 7.589524 5.436141 3.933100 6.381377 8.123882 8.637225 7.601757 8.227288 8.650995 3.441218 3.439248 7.928065 2.179551 2.182495 1.095771 5.660190 9.591303 6.487091 8.309124 9.254763 7.882377 9.618272 4.343715 4.357267 8.757881 6.970784 8.074958 2.509906 2.512593 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4827854 0.2955691 0.2056157</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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 10440 NPrTT= 53745 LenC2= 9424 LenP2D= 30598.</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= 220 RedAO= T EigKep= 6.60D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34.</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">-822.469656738776</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.570061550960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100404812185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.635001323983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064939773022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.198333544729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.436667779253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.794259996973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.595926452243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.820789423422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026529426449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.824472061995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003682638573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.824635201855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163139860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.824659702887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024501031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.824662915284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003212397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.824671853961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008938678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.824672160635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000306673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.824672138194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000022440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.824672310162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000171968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.824672323060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.824672323820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.824672323959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.824672323969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.824672323969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-822.824672324</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.196378223633e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.675487036040e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.653596510044e+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=301063483.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166458 IEndB=      166458 NGot=   939524096 MDV=   643857434</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857434 LenY=   643808593</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=  24310 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">-1.76762891e+00 6.82496000e-01 -1.60092488e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 7 6 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">0.007826109 -0.017959988 0.077409732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053433015 -0.039108518 0.025558603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002293483 -0.012254402 0.007382683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006818519 0.002028591 0.003722268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001561344 -0.009913852 -0.002829362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006297027 0.014166460 -0.067373752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004707181 0.000873054 0.007126353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003222884 0.006473192 0.002981521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049913028 0.030723129 -0.028008478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007809022 -0.004212335 -0.003004204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001425467 0.011715587 0.000011958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007204036 -0.001990156 -0.008140525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009087886 0.002552612 -0.006455805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007299032 0.004777231 -0.008099130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003962413 -0.004511289 0.010580726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002631622 -0.002629920 0.006138214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002737575 0.004200005 -0.009815378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005093333 -0.005260389 0.008216139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010306588 -0.000087329 -0.007381423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002273534 0.002087443 0.001861711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000539936 -0.001686167 -0.000063084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001326348 0.006092924 -0.002752136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000533830 0.000462297 0.003098708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005893402 0.009122786 -0.002906616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000607631 0.003733279 -0.000051725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002761308 0.001402857 -0.002135605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002031678 0.001097336 -0.000628189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001565323 0.000329609 0.000267309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001167731 -0.006383746 -0.000716850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004733443 0.002977747 -0.002757834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002767279 0.001951165 0.002557732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000747197 0.001754715 -0.003698894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003026724 -0.002160136 0.001711817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003302193 -0.000363791 -0.001806485</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077409732</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014865222</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">-822.841742294354</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.841760940098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018645744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.841760438561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000501537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.841761053616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000615055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.841761065140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.841761076754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.841761077373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.841761077392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.841761077404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-822.841761077</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">8.186891046878e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.584059070095e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.608661828995e+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=301063483.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166458 IEndB=      166458 NGot=   939524096 MDV=   643857434</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857434 LenY=   643808593</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=  24310 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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.186891046879D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6103.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-20T01:29:53.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N C 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="34">-0.138470 -0.213827 -0.382362 0.201264 0.149743 -0.050050 0.278720 -0.372022 0.073061 -0.383526 -0.240736 -0.347181 -0.231252 -0.356308 -0.359582 -0.661108 -0.249584 -0.242216 -0.228137 0.258650 0.266171 0.329953 0.211998 0.254606 0.239196 0.237850 0.272805 0.283106 0.218298 0.219517 0.239773 0.239061 0.242372 0.240218</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">1.13255 0.85910 0.97618 0.88337 1.34805 1.00022 1.00891 0.44042 0.28425 0.26587 1.13252 0.85919 0.97199 0.86563 1.07159 1.25540 1.04859 0.29319 0.40526 0.36877 1.15918 0.83115 0.82629 0.70571 1.00423 0.96187 1.13951 0.18376 0.12657 0.42550 1.17434 0.81375 0.74876 0.47243 0.88579 0.91542 0.80305 -0.06561 -0.12654 0.18654 1.17438 0.81377 0.75353 0.49194 0.90366 0.90256 0.78546 -0.10871 -0.04969 0.18307 1.17459 0.81364 0.78316 0.42754 0.93129 0.76075 0.78501 0.06451 0.14815 0.13423 1.17437 0.81387 0.75269 0.45477 0.90128 0.80481 0.89602 -0.09396 0.17120 -0.17113 1.17439 0.81397 0.75428 0.55283 0.92708 0.91480 0.76724 0.15031 0.07154 0.23678 1.17451 0.81388 0.78560 0.29481 0.83334 0.90099 0.75688 0.05569 0.10452 0.15217 1.17440 0.81396 0.75507 0.57297 0.92104 0.92898 0.75670 0.15917 0.06571 0.22536 1.17441 0.81413 0.75570 0.53199 0.89840 0.94197 0.76472 -0.01327 0.15282 0.22005 1.17431 0.81432 0.73312 0.62249 0.96098 0.75182 0.92122 0.15927 0.06985 0.14103 1.17442 0.81412 0.75693 0.54279 0.92067 0.92028 0.75997 0.10872 0.00525 0.22575 1.17440 0.81396 0.75437 0.56758 0.93862 0.76474 0.90141 0.11342 0.21025 0.12443 1.17441 0.81400 0.75527 0.56409 0.91237 0.76530 0.92468 0.03601 0.20494 0.21178 1.17426 0.81439 0.72750 0.67536 0.89279 0.91696 0.89627 0.16932 0.20007 0.17833 1.17441 0.81413 0.75507 0.52817 0.90946 0.78233 0.91469 -0.02865 0.23356 0.15376 1.17441 0.81413 0.75518 0.53654 0.93142 0.77634 0.89785 0.09270 0.19972 0.05060 1.17445 0.81413 0.75911 0.53932 0.93758 0.76482 0.88903 0.12670 0.20577 0.01717 0.51506 0.22007 0.51054 0.21293 0.49800 0.19246 0.51511 0.27482 0.50746 0.23544 0.51511 0.24802 0.51490 0.24777 0.51453 0.21846 0.51006 0.21182 0.50925 0.27929 0.51043 0.28764 0.50769 0.23809 0.51513 0.25050 0.51499 0.24877 0.51506 0.24870</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N C 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="34">-0.198923 -0.272125 -0.363770 0.192061 0.150034 -0.022866 0.296077 -0.363208 0.127606 -0.373376 -0.240931 -0.348420 -0.228912 -0.363170 -0.362856 -0.645250 -0.236917 -0.228895 -0.228065 0.264868 0.276529 0.309534 0.210068 0.257101 0.236878 0.237322 0.267008 0.278126 0.211462 0.201934 0.254216 0.234374 0.236245 0.236242</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.76560177e+00 1.20527123e+00 -1.41279256e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.4877 3.0635 -3.5910</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5130</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.0110 -102.8554 -111.5277</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.1323 -5.2006 0.8238</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.7870 3.9426 -4.7297 9.1323 -5.2006 0.8238</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-106.6974 34.9692 42.6413 -7.6863 80.7963 -4.5014 -24.7960 19.3603 -1.6882 7.4632</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3624.4217 -2533.4430 -573.0355 375.5465 9.8277 365.6760 126.5949 131.5609 125.8295 -1173.4787 -719.9878 -554.5867 -4.4653 29.0690 75.4200</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">-822.8417611</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.994E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.387E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.5851286,2.9312549,-3.5163835,6.7896412,-3.8664829,0.6124666</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H15N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7656018 1.2052712 -1.4127926</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.17531921"
                        y3="-0.7211029"
                        z3="1.60372288">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000012164 -0.000032391 0.000024046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000036854 0.000017722 -0.000020605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000027217 0.000008978 0.000028743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000027423 0.000016826 0.000017238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000029416 -0.000025466 -0.000013840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000010125 0.000039337 -0.000027512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000020973 -0.000016660 0.000001130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002274 -0.000028885 0.000000465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000053541 -0.000011954 0.000033894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000019493 -0.000012436 -0.000002697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000011113 0.000005018 -0.000009782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004209 0.000001910 -0.000002650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005710 0.000012647 0.000001983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004009 0.000009997 -0.000004605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000013619 0.000007816 0.000008936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004074 -0.000007544 0.000007153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001124 0.000002299 -0.000005151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001844 -0.000003785 0.000005703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001338 0.000003554 -0.000001713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000623 0.000007042 0.000000909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005330 0.000002370 -0.000005407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010129 -0.000001818 -0.000027453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001148 -0.000003087 -0.000003003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004524 -0.000000191 -0.000008121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001769 0.000000479 0.000003422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001544 -0.000004661 -0.000003274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000118 0.000001950 0.000002883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004426 0.000000685 -0.000000523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002364 -0.000001094 0.000000318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000015 0.000002475 -0.000001362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000205 0.000004057 -0.000003590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001856 0.000000122 0.000000281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001073 0.000002240 0.000001414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001401 0.000002447 0.000002769</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.1978685"
                        y3="-2.18524873"
                        z3="0.20981759"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.06920808"
                        y3="-2.31984078"
                        z3="-0.72799599"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.92813046"
                        y3="0.691135"
                        z3="-0.01274521"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.07662169"
                        y3="-0.10182097"
                        z3="-0.32075986"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.29782682"
                        y3="0.114353"
                        z3="0.6550195"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.66410651"
                        y3="0.55940104"
                        z3="0.20830924"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.00022479"
                        y3="2.10307589"
                        z3="-0.17216217"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.14798809"
                        y3="-1.61536127"
                        z3="-0.22634075"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.26530369"
                        y3="0.53938049"
                        z3="-0.74696229"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.18686673"
                        y3="2.72708349"
                        z3="-0.60834439"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.96262478"
                        y3="-3.78463184"
                        z3="-0.60376348"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.32695647"
                        y3="1.94100899"
                        z3="-0.89280833"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.90070075"
                        y3="1.12892361"
                        z3="-1.07313112"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.76316177"
                        y3="0.33388966"
                        z3="1.0821415"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.02506246"
                        y3="-4.21209606"
                        z3="0.50374381"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.21272741"
                        y3="1.47025364"
                        z3="-1.46819994"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.06904026"
                        y3="0.68668551"
                        z3="0.6912058"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.29734472"
                        y3="1.25588104"
                        z3="-0.58630729"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.1315444"
                        y3="2.71564731"
                        z3="0.09171033"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.14038102"
                        y3="-0.08689374"
                        z3="-0.94697166"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.24872881"
                        y3="-1.80685086"
                        z3="-1.05470327"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.65992389"
                        y3="-4.20752535"
                        z3="-1.58092298"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.97864226"
                        y3="-4.14784533"
                        z3="-0.37392762"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.22583045"
                        y3="3.81713292"
                        z3="-0.70772865"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.25725285"
                        y3="2.4162586"
                        z3="-1.22197182"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.06504741"
                        y3="1.28937262"
                        z3="-1.76259818"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.56361227"
                        y3="-0.12230557"
                        z3="2.05751718"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.04923842"
                        y3="-5.31446668"
                        z3="0.58522959"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.05166523"
                        y3="-3.86099742"
                        z3="0.29028613"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.28261432"
                        y3="-3.79092681"
                        z3="1.47551793"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.38993865"
                        y3="1.89984106"
                        z3="-2.46016958"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.9093179"
                        y3="0.5193313"
                        z3="1.37361973"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.31410046"
                        y3="1.52645715"
                        z3="-0.8924276"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.17669999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15NO2/c1-2-17-16(19)14-11-7-6-10-13(14)15(18)12-8-4-3-5-9-12/h3-11,17H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,19,17,18,11,13,14,15,8,10,7,4,5,6,9,3,1,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s4;s2s3s5;s5;s8;s3;s10s11;s7;s7;s12;s14;s15;s17s18;s8;s10;s3;s12;s12;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275794</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H15NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.17532"
                        y3="-0.7211"
                        z3="1.60372"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.19787"
                        y3="-2.18525"
                        z3="0.20982"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.06921"
                        y3="-2.31984"
                        z3="-0.7280"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.92813"
                        y3="0.69114"
                        z3="-0.01275"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.07662"
                        y3="-0.10182"
                        z3="-0.32076"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.29783"
                        y3="0.11435"
                        z3="0.65502"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.66411"
                        y3="0.5594"
                        z3="0.20831"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.00022"
                        y3="2.10308"
                        z3="-0.17216"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.14799"
                        y3="-1.61536"
                        z3="-0.22634"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.2653"
                        y3="0.53938"
                        z3="-0.74696"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.18687"
                        y3="2.72708"
                        z3="-0.60834"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.96263"
                        y3="-3.78463"
                        z3="-0.60376"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.32696"
                        y3="1.94101"
                        z3="-0.89281"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.9007"
                        y3="1.12892"
                        z3="-1.07313"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.76316"
                        y3="0.33389"
                        z3="1.08214"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.02506"
                        y3="-4.2121"
                        z3="0.50374"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.21273"
                        y3="1.47025"
                        z3="-1.4682"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.06904"
                        y3="0.68669"
                        z3="0.69121"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.29734"
                        y3="1.25588"
                        z3="-0.58631"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.13154"
                        y3="2.71565"
                        z3="0.09171"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.14038"
                        y3="-0.08689"
                        z3="-0.94697"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.24873"
                        y3="-1.80685"
                        z3="-1.0547"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.65992"
                        y3="-4.20753"
                        z3="-1.58092"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.97864"
                        y3="-4.14785"
                        z3="-0.37393"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.22583"
                        y3="3.81713"
                        z3="-0.70773"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.25725"
                        y3="2.41626"
                        z3="-1.22197"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.06505"
                        y3="1.28937"
                        z3="-1.7626"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.56361"
                        y3="-0.12231"
                        z3="2.05752"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.04924"
                        y3="-5.31447"
                        z3="0.58523"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.05167"
                        y3="-3.8610"
                        z3="0.29029"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.28261"
                        y3="-3.79093"
                        z3="1.47552"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.38994"
                        y3="1.89984"
                        z3="-2.46017"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.90932"
                        y3="0.51933"
                        z3="1.37362"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.3141"
                        y3="1.52646"
                        z3="-0.89243"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C16H15NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.17669999999987</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/C16H15NO2/c1-2-17-16(19)14-11-7-6-10-13(14)15(18)12-8-4-3-5-9-12/h3-11,17H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,19,17,18,11,13,14,15,8,10,7,4,5,6,9,3,1,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s4;s2s3s5;s5;s8;s3;s10s11;s7;s7;s12;s14;s15;s17s18;s8;s10;s3;s12;s12;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;/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-13728.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=000275794-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000275794</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 14 12 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="34">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="34">0 0 2 0 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="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000132 0.000032 0.132838 0.029560</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">-9.654624e-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">1333.8663618725</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">516</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.175319"
                                 y3="-0.721103"
                                 z3="1.603723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.197869"
                                 y3="-2.185249"
                                 z3="0.209818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.069208"
                                 y3="-2.319841"
                                 z3="-0.727996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.92813"
                                 y3="0.691135"
                                 z3="-0.012745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.076622"
                                 y3="-0.101821"
                                 z3="-0.32076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.297827"
                                 y3="0.114353"
                                 z3="0.655019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.664107"
                                 y3="0.559401"
                                 z3="0.208309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.000225"
                                 y3="2.103076"
                                 z3="-0.172162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.147988"
                                 y3="-1.615361"
                                 z3="-0.226341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.265304"
                                 y3="0.53938"
                                 z3="-0.746962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.186867"
                                 y3="2.727083"
                                 z3="-0.608344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.962625"
                                 y3="-3.784632"
                                 z3="-0.603763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.326956"
                                 y3="1.941009"
                                 z3="-0.892808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.900701"
                                 y3="1.128924"
                                 z3="-1.073131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.763162"
                                 y3="0.33389"
                                 z3="1.082141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.025062"
                                 y3="-4.212096"
                                 z3="0.503744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.212727"
                                 y3="1.470254"
                                 z3="-1.4682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.06904"
                                 y3="0.686686"
                                 z3="0.691206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.297345"
                                 y3="1.255881"
                                 z3="-0.586307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.131544"
                                 y3="2.715647"
                                 z3="0.09171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.140381"
                                 y3="-0.086894"
                                 z3="-0.946972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.248729"
                                 y3="-1.806851"
                                 z3="-1.054703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.659924"
                                 y3="-4.207525"
                                 z3="-1.580923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.978642"
                                 y3="-4.147845"
                                 z3="-0.373928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.22583"
                                 y3="3.817133"
                                 z3="-0.707729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.257253"
                                 y3="2.416259"
                                 z3="-1.221972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.065047"
                                 y3="1.289373"
                                 z3="-1.762598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.563612"
                                 y3="-0.122306"
                                 z3="2.057517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.049238"
                                 y3="-5.314467"
                                 z3="0.58523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.051665"
                                 y3="-3.860997"
                                 z3="0.290286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.282614"
                                 y3="-3.790927"
                                 z3="1.475518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.389939"
                                 y3="1.899841"
                                 z3="-2.46017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.909318"
                                 y3="0.519331"
                                 z3="1.37362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.3141"
                                 y3="1.526457"
                                 z3="-0.892428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C16H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.17669999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO2/c1-2-17-16(19)14-11-7-6-10-13(14)15(18)12-8-4-3-5-9-12/h3-11,17H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,19,17,18,11,13,14,15,8,10,7,4,5,6,9,3,1,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s4;s2s3s5;s5;s8;s3;s10s11;s7;s7;s12;s14;s15;s17s18;s8;s10;s3;s12;s12;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.932568 0.000000 3.088968 2.329980 0.000000 2.413500 3.670808 3.097977 0.000000 3.026282 2.424743 2.469886 1.429226 0.000000 1.270053 4.207881 3.115576 1.510482 2.576215 0.000000 2.409016 5.583182 4.078935 2.604978 3.835386 1.504772 0.000000 3.537182 4.833764 4.458240 1.422740 2.458105 2.514794 3.102637 0.000000 3.089755 1.271714 1.382648 2.617938 1.518161 3.122614 4.410281 3.891924 0.000000 4.353438 2.888525 3.605321 2.454483 1.416246 3.852545 5.021159 2.811783 2.482408 0.000000 4.728969 5.081586 5.170582 2.466625 2.845621 3.820491 4.493970 1.409879 4.359387 2.443008 0.000000 3.943745 2.866401 1.473909 4.514752 3.858002 4.286649 5.140993 5.903626 2.500654 4.901012 6.625800 0.000000 5.058205 4.272991 4.824876 2.844479 2.462464 4.344133 5.294526 2.441162 3.805511 1.410545 1.413731 6.201336 0.000000 3.683082 6.214911 4.564368 3.052599 4.230827 2.566138 1.422119 3.189998 4.963873 5.209756 4.413429 5.706310 5.293430 0.000000 2.842884 6.530000 5.000594 3.866786 5.057814 2.511674 1.422097 4.343544 5.443446 6.303193 5.752208 5.803963 6.600969 2.453796 0.000000 3.663272 3.818610 2.509032 5.021654 4.689482 4.337677 5.053804 6.433464 3.463842 5.913315 7.367603 1.544287 7.144724 5.876313 5.338326 0.000000 4.844028 7.567971 5.766081 4.457810 5.636067 3.852683 2.457348 4.452993 6.308764 6.584193 5.610222 6.767174 6.581804 1.412090 2.828015 6.807266 0.000000 4.239767 7.828647 6.120043 5.046511 6.278135 3.814567 2.456236 5.333762 6.692739 7.475468 6.707341 6.854727 7.667019 2.830221 1.408053 6.355074 2.451588 0.000000 5.069102 8.285736 6.450252 5.287107 6.522371 4.340521 2.837330 5.380846 7.065120 7.598213 6.649055 7.285215 7.661156 2.448881 2.446938 7.024200 1.414244 1.417091 0.000000 3.767174 5.782308 5.187222 2.178098 3.448418 2.695998 2.808443 1.095207 4.787988 3.906400 2.171304 6.589993 3.432200 2.829234 3.877247 6.941752 3.894672 4.703295 4.712290 0.000000 5.053072 2.574798 3.803434 3.434627 2.156726 4.722771 5.953524 3.906005 2.612499 1.094524 3.442289 4.887657 2.185631 6.163506 7.207861 6.039270 7.534228 8.406940 8.551511 5.000387 0.000000 2.902739 3.231041 1.021314 2.790555 2.605186 2.629239 3.294433 4.078131 2.080874 3.833957 4.950977 2.150491 4.852643 3.638566 4.268532 2.879049 4.784566 5.282902 5.501501 4.667010 4.256150 0.000000 4.795283 3.706416 2.111480 5.150533 4.522372 4.959370 5.596968 6.474882 3.281546 5.478741 7.167025 1.106936 6.737287 5.940736 6.279640 2.194325 6.873668 7.174885 7.443963 7.141932 5.430937 2.491832 0.000000 4.504799 2.383077 2.072205 4.964852 4.047559 4.940382 5.980534 6.330247 2.542427 4.874908 6.882074 1.103195 6.257901 6.586538 6.685117 2.188439 7.727275 7.815476 8.284526 7.122929 4.636035 2.989366 1.788691 0.000000 5.630623 6.149418 6.245049 3.455270 3.940839 4.683642 5.155924 2.174151 5.454336 3.438853 1.095265 7.706707 2.183248 4.938446 6.342449 8.426310 5.971939 7.168131 7.009035 2.497681 4.354787 5.971475 8.222510 7.975801 0.000000 6.121706 4.934186 5.730470 3.939714 3.450806 5.437887 6.368369 3.436338 4.657708 2.175379 2.181662 7.048958 1.095292 6.292836 7.676681 8.077834 7.533668 8.716584 8.656309 4.340146 2.520924 5.825024 7.546134 6.999908 2.520630 0.000000 4.020665 5.842592 4.318781 2.718939 3.726178 2.795384 2.185453 2.730741 4.595776 4.510648 3.738216 5.585685 4.524473 1.095183 3.448055 6.040202 2.175297 3.925348 3.439845 2.627650 5.445717 3.437110 5.764063 6.384026 4.281611 5.467086 0.000000 2.503683 6.392526 5.077955 4.140040 5.214249 2.675218 2.166427 4.756546 5.444667 6.502245 6.147592 5.738414 6.903657 3.435984 1.095123 5.058145 3.922790 2.188056 3.448918 4.379753 7.346545 4.520273 6.349681 6.538269 6.790031 7.982704 4.339564 0.000000 4.706614 4.525113 3.455903 6.113925 5.701910 5.434957 6.103458 7.529606 4.378337 6.857729 8.431566 2.185856 8.137888 6.906183 6.286194 1.105643 7.762517 7.223841 7.911282 8.047296 6.872268 3.883495 2.533861 2.528495 9.499147 9.031942 7.082010 5.953843 0.000000 3.514546 4.568714 2.812501 4.973261 4.928586 4.062599 4.463376 6.324103 3.943040 6.251034 7.395838 2.205112 7.364462 5.242049 4.599275 1.105780 6.015372 5.472359 6.122524 6.685182 6.536972 2.778405 2.559500 3.115481 8.407835 8.359155 5.544441 4.403056 1.790091 0.000000 3.106438 3.560746 2.763747 4.766602 4.478234 4.032535 4.931622 6.161906 3.333021 5.708539 7.103036 2.187662 6.908840 5.955452 5.142530 1.102902 6.968709 6.292937 7.120212 6.653815 5.871174 3.215544 3.107692 2.534631 8.150168 7.848781 6.173413 4.679584 1.795526 1.786053 0.000000 5.806751 8.198537 6.378882 5.108481 6.202178 4.738515 3.449066 4.954778 6.929305 7.005583 5.934168 7.396235 6.897463 2.176240 3.923394 7.580433 1.095424 3.444429 2.179319 4.424757 7.933637 5.380967 7.380676 8.351561 6.187400 7.763979 2.502878 5.018106 8.513576 6.798514 7.833398 0.000000 4.899221 8.625292 6.944095 6.002277 7.215269 4.684682 3.448326 6.310340 7.544690 8.445218 7.691436 7.544127 8.659912 3.925554 2.173783 6.855585 3.443634 1.095337 2.181360 5.646006 9.362142 6.157380 7.879654 8.501791 8.131288 9.713983 5.020682 2.526213 7.633815 5.936529 6.748694 4.348824 0.000000 6.139167 9.351220 7.454372 6.359013 7.589523 5.436141 3.933099 6.381377 8.123881 8.637225 7.601757 8.227288 8.650994 3.441218 3.439248 7.928065 2.179551 2.182495 1.095770 5.660189 9.591303 6.487090 8.309124 9.254763 7.882376 9.618271 4.343715 4.357267 8.757881 6.970784 8.074958 2.509906 2.512593 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H15NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.101421"
                                 y3="0.874294"
                                 z3="-1.606191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.610729"
                                 y3="0.747367"
                                 z3="-0.314323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.71418"
                                 y3="1.493447"
                                 z3="0.814958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.434119"
                                 y3="-1.092193"
                                 z3="-0.313478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.804081"
                                 y3="-0.838055"
                                 z3="0.004803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.503108"
                                 y3="-0.00396"
                                 z3="-0.781356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.924043"
                                 y3="0.014266"
                                 z3="-0.286433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.0248"
                                 y3="-2.437824"
                                 z3="-0.366973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.435792"
                                 y3="0.53723"
                                 z3="0.124567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.676122"
                                 y3="-1.931329"
                                 z3="0.228517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.852072"
                                 y3="-3.516274"
                                 z3="-0.130757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.161926"
                                 y3="2.89422"
                                 z3="0.913785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.211035"
                                 y3="-3.261433"
                                 z3="0.164048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.322697"
                                 y3="-0.634254"
                                 z3="0.914782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.881068"
                                 y3="0.76882"
                                 z3="-1.019312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.377628"
                                 y3="3.831868"
                                 z3="-0.029886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.655818"
                                 y3="-0.532322"
                                 z3="1.36909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.212908"
                                 y3="0.858693"
                                 z3="-0.571274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.603864"
                                 y3="0.208093"
                                 z3="0.625396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.066628"
                                 y3="-2.636615"
                                 z3="-0.640019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.727309"
                                 y3="-1.711683"
                                 z3="0.440044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.770208"
                                 y3="1.269675"
                                 z3="1.134216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.066386"
                                 y3="3.229219"
                                 z3="1.964478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.233437"
                                 y3="2.893128"
                                 z3="0.651295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.481674"
                                 y3="-4.545068"
                                 z3="-0.19395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.903376"
                                 y3="-4.0920"
                                 z3="0.338647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.590228"
                                 y3="-1.202065"
                                 z3="1.498311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.551076"
                                 y3="1.276101"
                                 z3="-1.932035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.766831"
                                 y3="4.863542"
                                 z3="0.051443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.300418"
                                 y3="3.850657"
                                 z3="0.219138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.478569"
                                 y3="3.495727"
                                 z3="-1.075455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.954682"
                                 y3="-1.026188"
                                 z3="2.300073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.94688"
                                 y3="1.433343"
                                 z3="-1.146449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.639244"
                                 y3="0.281542"
                                 z3="0.976547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C16H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.17669999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO2/c1-2-17-16(19)14-11-7-6-10-13(14)15(18)12-8-4-3-5-9-12/h3-11,17H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,19,17,18,11,13,14,15,8,10,7,4,5,6,9,3,1,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s4;s2s3s5;s5;s8;s3;s10s11;s7;s7;s12;s14;s15;s17s18;s8;s10;s3;s12;s12;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4827855 0.2955691 0.2056156</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= 10440 NPrTT= 53745 LenC2= 9424 LenP2D= 30598.</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= 220 RedAO= T EigKep= 6.60D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34.</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">-822.487370992242</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.498843725515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011472733273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.394632538071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.104211187444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.984930907812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.409701630259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.835105187144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.850174279332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.824545634014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010559553130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.835497871189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010952237174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.841602738361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006104867172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.841714556879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111818518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.841731454890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016898011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.841734608965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003154074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.841748492084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013883119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.841748568734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.841748642680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.841748751113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.841748768342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.841748769536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.841748769563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.841748769570</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">-822.841748770</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.186891498323e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.584059081497e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.608661821022e+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=301063847.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166822 IEndB=      166822 NGot=   939524096 MDV=   643857070</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857070 LenY=   643808229</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=  24310 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523532 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=300907095.</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= 24310 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 5.23D+02 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.53D+02 2.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 4.87D-01 6.28D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.06D-04 1.53D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 4.59D-08 1.63D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 5.04D-12 2.07D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.68D-15 3.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 496 with 105 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 186.93 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">238.298 -18.629 199.169 -6.129 -15.594 123.333</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">453.700 -23.985 365.358 -33.362 -64.343 253.032</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">PT2647.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-20T01:41:03.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.76225 -18.72394 -14.02048 -9.99990 -9.99700 -9.93611 -9.93490 -9.93391 -9.93121 -9.93105 -9.92833 -9.92674 -9.92672 -9.92616 -9.92495 -9.92388 -9.92325 -9.91820 -9.88033 -0.95710 -0.93685 -0.83688 -0.80008 -0.79431 -0.71898 -0.70676 -0.69677 -0.69168 -0.67366 -0.60982 -0.58588 -0.57089 -0.56197 -0.55167 -0.52839 -0.51921 -0.49101 -0.46949 -0.44665 -0.43198 -0.42702 -0.41990 -0.41123 -0.40566 -0.39410 -0.39285 -0.38801 -0.37548 -0.36520 -0.36210 -0.35073 -0.34291 -0.33391 -0.33331 -0.32980 -0.32381 -0.31675 -0.31382 -0.30920 -0.29882 -0.25006 -0.24717 -0.24377 -0.24207 -0.21196 -0.20687 -0.19605</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.11302 -0.06871 -0.06373 -0.05265 -0.01294 0.00396 0.05954 0.07642 0.08552 0.09263 0.09560 0.10814 0.11335 0.11434 0.12211 0.12505 0.13365 0.13875 0.13990 0.14482 0.15424 0.16522 0.17339 0.17741 0.17929 0.19084 0.19976 0.20170 0.20517 0.20943 0.21766 0.22678 0.23330 0.25077 0.25495 0.25779 0.26039 0.26359 0.26669 0.27414 0.28483 0.28594 0.29435 0.30268 0.31038 0.31917 0.32839 0.33162 0.33673 0.34316 0.35154 0.35495 0.36061 0.36593 0.36976 0.37370 0.37751 0.37916 0.38473 0.38982 0.39926 0.40578 0.40943 0.41157 0.41717 0.42185 0.43231 0.43495 0.44773 0.45648 0.46866 0.48024 0.49246 0.50239 0.50919 0.51891 0.52201 0.54232 0.55977 0.57344 0.59390 0.59732 0.60623 0.61152 0.62625 0.63721 0.64097 0.65841 0.66241 0.67664 0.69460 0.72603 0.75301 0.75797 0.77493 0.82512 0.84171 0.84919 0.87614 0.88031 0.89459 0.90079 0.91153 0.92013 0.92905 0.93744 0.94775 0.97065 0.98316 0.99561 0.99968 1.01510 1.03912 1.04566 1.06281 1.10309 1.10540 1.10911 1.13012 1.13235 1.16167 1.17417 1.18913 1.20626 1.23336 1.25599 1.28262 1.30449 1.33830 1.41226 1.47156 1.48231 1.67165 1.76167 22.25469 22.39706 22.49895 22.52612 22.53498 22.54100 22.56638 22.58808 22.60036 22.63213 22.65650 22.66553 22.66909 22.70318 22.75520 22.77646 31.48999 41.54848 41.57895</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N C 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="34">-0.198835 -0.272127 -0.363784 0.191838 0.150138 -0.023003 0.295966 -0.363080 0.127612 -0.373340 -0.240897 -0.348390 -0.228934 -0.363094 -0.362809 -0.645208 -0.236892 -0.228877 -0.228091 0.264864 0.276510 0.309534 0.210056 0.257097 0.236860 0.237325 0.267011 0.278128 0.211444 0.201922 0.254190 0.234369 0.236249 0.236246</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.198835 -0.272127 -0.054250 0.191838 0.150138 -0.023003 0.295966 -0.098216 0.127612 -0.096830 -0.004037 0.118763 0.008391 -0.096083 -0.084681 0.022349 -0.002523 0.007372 0.008155</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">-2.05041048e+00 -6.92823890e-01 1.37170215e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.38298222e+02 -1.86293931e+01 1.99168613e+02 -6.12862831e+00 -1.55938662e+01 1.23332971e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.8988 -4.4976 -0.0007 -0.0007 0.0003 4.5481 19.0148 22.7340 49.5787</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">18.9450 22.7019 49.5355 52.5296 65.4733 81.6261 115.6078 141.5609 163.6737 190.1799 212.5178 236.1206 272.4593 316.6433 320.2463 346.4205 380.9418 405.1390 431.3126 446.7067 450.3723 526.3371 569.6605 579.7776 613.2682 630.0952 650.3402 674.4411 695.6309 708.8509 717.4943 760.4559 771.1471 786.1692 808.0676 846.7065 865.0636 888.7860 899.8695 915.7808 951.2974 971.4761 988.9227 994.0539 1000.6014 1008.8540 1024.1188 1025.0263 1050.8265 1081.5393 1084.4550 1099.1188 1141.0615 1153.0498 1160.8700 1174.9818 1178.1869 1188.2001 1256.9160 1267.4676 1278.4518 1285.7319 1318.1294 1351.8367 1369.7708 1385.8520 1389.7718 1422.3746 1433.9305 1462.5291 1466.5096 1469.1742 1475.8005 1479.7290 1498.3968 1539.7693 1567.7009 1586.9392 1590.7456 1603.6310 1607.4617 2983.9719 2998.1567 3067.6902 3085.8371 3104.1181 3129.8934 3132.3206 3139.1871 3144.3586 3149.9978 3157.9119 3159.2326 3169.9107 3170.8465 3547.8201</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 7 6 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>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="34">15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">253.11028</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">3738.18473 6105.98740 8777.25636</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99992 0.01233 0.00166 -0.01233 0.99992 -5.7E-4 -0.00167 5.5E-4 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
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                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.48279 0.29557 0.20562</array>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.287403</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.221498</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-822.572571</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-822.555290</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-822.554346</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-822.620251</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">179.756</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">65.537</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">138.710</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.486</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.660</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">177.978</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">59.576</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">62.564</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.383</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.836</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.720</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.971</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.285</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.851</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.173</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.912</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.783</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.887</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.507</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.853</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.226</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.822</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.022</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.655</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.785</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.832</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.675</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.724</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.581</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.704</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.327</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.706</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.309</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.724</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.583</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.751</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.511</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.035</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.459</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.944</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.792</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.402</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.854</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.806</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.368</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.806</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.809</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.075</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.931085</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">7.026931</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.879862</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.704734</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.438221</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000275794</scalar>
                  </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">-5.2116 -1.7610 3.4865</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5129</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.9110 -96.6016 -112.7430</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.3617 4.3196 1.3051</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.4924 9.8169 -6.3245 -5.3617 4.3196 1.3051</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-111.7360 -9.1587 5.5632 33.0021 -4.4855 23.6688 -11.5314 8.8571 4.6726 12.7647</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4004.6302 -2315.7227 -504.4416 -167.0041 13.0790 12.7029 10.5266 -9.1073 -11.0318 -1058.3131 -757.1462 -530.7712 -49.8993 33.6952 24.1835</array>
                  </list>
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                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.17669999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15NO2/c1-2-17-16(19)14-11-7-6-10-13(14)15(18)12-8-4-3-5-9-12/h3-11,17H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,19,17,18,11,13,14,15,8,10,7,4,5,6,9,3,1,2/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s4;s2s3s5;s5;s8;s3;s10s11;s7;s7;s12;s14;s15;s17s18;s8;s10;s3;s12;s12;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
