<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000067297</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.2843"
                        y3="-0.0340"
                        z3="0.0007"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.2637"
                        y3="0.3659"
                        z3="-0.0015"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.1383"
                        y3="-1.1020"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.9244"
                        y3="0.0502"
                        z3="-0.0012"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.2526"
                        y3="-0.9973"
                        z3="0.0008"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.8574"
                        y3="0.2597"
                        z3="0.0015"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.3197"
                        y3="1.3071"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.0713"
                        y3="1.4119"
                        z3="0.0010"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.7688"
                        y3="-2.4555"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.0095"
                        y3="1.1940"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.8692"
                        y3="-1.8934"
                        z3="0.0008"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.8647"
                        y3="2.2447"
                        z3="-0.0007"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.5318"
                        y3="2.3966"
                        z3="0.0007"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.3953"
                        y3="-2.5834"
                        z3="-0.8889"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.3849"
                        y3="-2.5872"
                        z3="0.8955"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.0212"
                        y3="-3.2559"
                        z3="-0.0065"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.7025"
                        y3="1.2771"
                        z3="0.0053"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.8346"
                        y3="-0.4689"
                        z3="0.0052"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.8224"
                        y3="1.7744"
                        z3="0.9098"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.8228"
                        y3="1.7730"
                        z3="-0.9110"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.0744"
                        y3="0.9388"
                        z3="0.0002"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <formula concise="C 8 H 11 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">126.0917</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/C8H11NO/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,7,5,3,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s1s3;s3;s2s5;s4;s6s7;s3;s1;s5;s7;s8;s9;s9;s9;s2;s2;s10;s10;s10;/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-27057.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=000067297.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000067297</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 2 2 3 3 3 4 5 5 6 7 7 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">4 10 6 17 18 4 5 9 7 6 11 8 8 12 13 14 15 16 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.3625 1.4261 1.4103 1.0114 1.0114 1.3948 1.3948 1.4931 1.3948 1.3949 1.0877 1.3948 1.3949 1.0845 1.0871 1.095 1.0949 1.0953 1.0953 1.0954 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">4 6 6 17 4 4 5 1 1 3 3 3 6 2 2 5 4 4 8 6 6 7 3 3 3 14 14 15 1 1 1 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">10 17 18 18 5 9 9 3 7 7 6 11 11 5 8 8 8 12 12 7 13 13 14 15 16 15 16 16 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">117.021 120.0306 120.0469 119.9145 119.9993 120.7184 119.2823 120.7611 119.2354 120.0034 119.9992 120.2267 119.7741 120.0128 119.9854 120.0015 120.001 124.1394 115.8596 119.9955 120.6325 119.3719 110.3165 110.2984 111.9755 109.144 107.4793 107.5197 111.6497 111.6503 107.0875 112.4326 106.8202 106.808</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">10 10 4 4 4 17 17 18 18 5 5 9 9 4 4 9 9 4 4 4 5 5 5 1 1 3 3 3 3 11 11 2 2 5 5 4 4 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">4 4 10 10 10 6 6 6 6 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 6 6 6 6 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">3 7 19 20 21 5 8 5 8 1 7 1 7 6 11 6 11 14 15 16 14 15 16 8 12 8 12 2 8 2 8 7 13 7 13 6 13 6 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">-179.9958 -0.1498 63.4818 -63.3366 -179.9202 179.5882 -0.6095 0.6126 -179.585 179.8448 0.0 -0.1049 -179.9497 -0.0047 179.9665 179.9457 -0.0831 -59.9481 60.7023 -179.6035 120.1019 -119.2478 0.4464 -179.833 0.1285 0.0142 179.9757 179.7976 -0.0047 -0.1738 -179.9761 -179.7834 0.1464 0.019 179.9487 -0.0237 -179.9544 -179.9882 0.0811</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">104</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3403 NPrTT= 17263 LenC2= 3281 LenP2D= 11768.</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= 122 RedAO= T EigKep= 4.07D-04 NBF= 122</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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 4 out of a maximum of 104</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="57">0.00857 0.01346 0.01555 0.01555 0.01624 0.01967 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02163 0.02188 0.07206 0.07242 0.10166 0.10636 0.14598 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16038 0.16176 0.16446 0.21523 0.22440 0.23644 0.24713 0.25006 0.25040 0.30307 0.33005 0.34135 0.34200 0.34210 0.34245 0.34260 0.34301 0.35038 0.35158 0.35695 0.37822 0.42483 0.42914 0.44108 0.45580 0.45744 0.45757 0.46452 0.46793 0.47414 0.55993</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.38834332D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00162316 0.00000273 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000203 0.00000093 0.00000093</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="94">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="94">2.67247 2.75339 2.64983 1.91772 1.91765 2.69362 2.66367 2.86410 2.67032 2.69432 2.07490 2.68224 2.66929 2.06886 2.07293 2.08930 2.08945 2.08613 2.09609 2.09608 2.08035 2.04224 2.10733 2.10800 2.06778 2.06833 2.09243 2.12242 2.01278 2.17056 2.09984 2.13036 2.06913 2.08370 2.10484 2.11421 2.06414 2.10089 2.10883 2.07347 2.10282 2.09333 2.08704 1.93773 1.93776 1.93966 1.85494 1.89569 1.89536 1.94792 1.94795 1.84252 1.90334 1.91049 1.91052 3.14034 -0.00143 1.06830 -1.06648 -3.14071 3.13564 -0.00686 0.00702 -3.13548 3.14138 -0.00005 0.00014 -3.14129 0.00003 3.14139 3.14126 -0.00056 -1.02367 1.03583 -3.13571 2.11829 -2.10540 0.00625 -3.14132 0.00025 0.00008 -3.14153 3.14067 -0.00005 -0.00069 -3.14140 -3.14063 0.00066 0.00008 3.14137 -0.00010 -3.14139 3.14151 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="94">0.00158 0.00107 0.00016 0.00000 0.00000 0.00002 -0.00020 -0.00014 -0.00019 0.00000 -0.00003 -0.00034 0.00010 -0.00019 -0.00007 -0.00006 -0.00006 -0.00015 -0.00020 -0.00019 -0.00017 0.00019 0.00011 0.00006 -0.00017 -0.00012 0.00000 0.00012 -0.00051 0.00040 0.00011 0.00005 0.00009 -0.00015 -0.00015 0.00012 0.00003 -0.00009 0.00016 -0.00007 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00012 -0.00011 0.00000 -0.00001 -0.00010 -0.00011 -0.00041 0.00020 0.00021 0.00021 0.00001 0.00001 0.00005 -0.00006 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00008 -0.00001 0.00007 -0.00008 -0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="94">0.00148 0.00175 -0.00083 0.00000 -0.00002 -0.00011 -0.00089 -0.00097 -0.00117 -0.00022 0.00007 -0.00067 -0.00053 -0.00035 -0.00009 -0.00010 -0.00010 -0.00030 -0.00016 -0.00016 -0.00051 -0.00219 0.00037 0.00023 -0.00060 -0.00055 -0.00007 0.00062 -0.00035 -0.00020 0.00055 0.00021 0.00011 -0.00032 -0.00021 0.00023 -0.00002 -0.00015 -0.00080 0.00095 -0.00002 -0.00028 0.00030 -0.00035 -0.00034 -0.00005 -0.00050 0.00064 0.00062 -0.00055 -0.00055 0.00034 -0.00079 0.00083 0.00084 -0.00004 0.00006 -0.00095 0.00088 -0.00004 0.00018 0.00027 -0.00025 -0.00017 0.00010 0.00000 0.00007 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00049 -0.00058 -0.00006 0.00046 -0.00060 -0.00008 -0.00011 -0.00009 0.00000 0.00002 0.00009 0.00001 0.00008 0.00000 -0.00009 -0.00007 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="94">0.00287 0.00222 0.00067 0.00003 0.00006 0.00049 -0.00002 0.00009 -0.00001 0.00036 -0.00003 -0.00021 0.00059 -0.00019 -0.00009 -0.00009 -0.00009 -0.00022 -0.00043 -0.00043 -0.00027 0.00074 0.00062 0.00038 -0.00097 -0.00049 0.00016 0.00033 -0.00211 0.00151 0.00060 0.00018 0.00061 -0.00079 -0.00059 0.00053 0.00006 -0.00049 0.00114 -0.00065 0.00014 -0.00014 0.00000 -0.00008 -0.00008 0.00118 -0.00134 0.00011 0.00010 -0.00041 -0.00043 -0.00356 0.00198 0.00116 0.00117 0.00031 0.00022 0.00088 -0.00109 -0.00010 0.00124 0.00143 -0.00143 -0.00124 -0.00004 0.00004 -0.00013 -0.00005 -0.00008 -0.00002 0.00002 0.00007 0.00028 -0.00149 -0.00061 0.00019 -0.00158 -0.00071 0.00009 -0.00002 0.00000 -0.00011 0.00026 0.00007 0.00020 0.00002 -0.00021 -0.00012 -0.00003 0.00007 -0.00001 -0.00010 0.00010 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="94">0.00435 0.00398 -0.00016 0.00003 0.00003 0.00039 -0.00091 -0.00088 -0.00118 0.00014 0.00004 -0.00088 0.00006 -0.00054 -0.00017 -0.00018 -0.00019 -0.00052 -0.00059 -0.00059 -0.00078 -0.00145 0.00098 0.00061 -0.00156 -0.00104 0.00010 0.00095 -0.00246 0.00131 0.00114 0.00039 0.00072 -0.00111 -0.00080 0.00076 0.00004 -0.00064 0.00035 0.00030 0.00012 -0.00041 0.00029 -0.00042 -0.00042 0.00113 -0.00185 0.00076 0.00072 -0.00096 -0.00099 -0.00322 0.00119 0.00198 0.00200 0.00027 0.00028 -0.00006 -0.00021 -0.00014 0.00142 0.00170 -0.00168 -0.00141 0.00005 0.00004 -0.00006 -0.00008 -0.00008 -0.00002 0.00004 0.00010 0.00077 -0.00207 -0.00067 0.00065 -0.00219 -0.00079 -0.00002 -0.00010 0.00000 -0.00009 0.00034 0.00008 0.00029 0.00002 -0.00031 -0.00018 -0.00004 0.00008 0.00000 -0.00012 0.00009 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="94">2.67682 2.75736 2.64967 1.91775 1.91768 2.69401 2.66276 2.86323 2.66914 2.69446 2.07494 2.68136 2.66935 2.06831 2.07276 2.08912 2.08926 2.08561 2.09549 2.09549 2.07958 2.04079 2.10831 2.10862 2.06622 2.06729 2.09253 2.12336 2.01032 2.17188 2.10099 2.13075 2.06985 2.08259 2.10404 2.11497 2.06417 2.10024 2.10917 2.07377 2.10293 2.09292 2.08733 1.93731 1.93734 1.94079 1.85309 1.89645 1.89608 1.94696 1.94696 1.83930 1.90453 1.91248 1.91253 3.14060 -0.00115 1.06823 -1.06669 -3.14085 3.13706 -0.00516 0.00534 -3.13689 3.14143 -0.00001 0.00008 -3.14136 -0.00005 3.14137 3.14130 -0.00047 -1.02290 1.03376 -3.13639 2.11894 -2.10758 0.00546 -3.14134 0.00014 0.00008 3.14157 3.14101 0.00003 -0.00040 -3.14139 -3.14094 0.00047 0.00004 3.14145 -0.00010 -3.14151 -3.14159 0.00019</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">0.001580 0.000233 0.006958 0.001623</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">-9.455972e-06</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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 2 2 3 3 3 4 5 5 6 7 7 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">4 10 6 17 18 4 5 9 7 6 11 8 8 12 13 14 15 16 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.4142 1.457 1.4022 1.0148 1.0148 1.4254 1.4096 1.5156 1.4131 1.4258 1.098 1.4194 1.4125 1.0948 1.0969 1.1056 1.1057 1.1039 1.1092 1.1092 1.1009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0016|-DE/DX =    0.0011|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">4 6 6 17 4 4 5 1 1 3 3 3 6 2 2 5 4 4 8 6 6 7 3 3 3 14 14 15 1 1 1 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">10 17 18 18 5 9 9 3 7 7 6 11 11 5 8 8 8 12 12 7 13 13 14 15 16 15 16 16 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">117.0116 120.7408 120.7798 118.4753 118.5068 119.8876 121.6056 115.3237 124.3641 120.3122 122.0604 118.5526 119.387 120.5984 121.1352 118.2663 120.3719 120.8268 118.8014 120.4825 119.9392 119.5783 111.0239 111.0252 111.1343 106.2802 108.6152 108.5963 111.6074 111.6091 105.5688 109.0532 109.4632 109.4649</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">10 10 4 4 4 17 17 18 18 5 5 9 9 4 4 9 9 4 4 4 5 5 5 1 1 3 3 3 3 11 11 2 2 5 5 4 4 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">4 4 10 10 10 6 6 6 6 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 6 6 6 6 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="38">3 7 19 20 21 5 8 5 8 1 7 1 7 6 11 6 11 14 15 16 14 15 16 8 12 8 12 2 8 2 8 7 13 7 13 6 13 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="38">179.9281 -0.082 61.209 -61.1047 -179.9493 179.659 -0.3928 0.4021 -179.6497 179.9876 -0.0028 0.0079 -179.9825 0.0017 179.9884 179.981 -0.0323 -58.6518 59.3487 -179.6631 121.3692 -120.6304 0.3578 -179.9846 0.0142 0.0049 180.0037 179.947 -0.0027 -0.0395 -179.9892 -179.9447 0.0378 0.0046 179.9872 -0.0058 -179.9884 -180.0047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.2843"
                                 y3="-0.0340"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.2637"
                                 y3="0.3659"
                                 z3="-0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.1383"
                                 y3="-1.1020"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.9244"
                                 y3="0.0502"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.2526"
                                 y3="-0.9973"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.8574"
                                 y3="0.2597"
                                 z3="0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.3197"
                                 y3="1.3071"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.0713"
                                 y3="1.4119"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.7688"
                                 y3="-2.4555"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.0095"
                                 y3="1.1940"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.8692"
                                 y3="-1.8934"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.8647"
                                 y3="2.2447"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.5318"
                                 y3="2.3966"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.3953"
                                 y3="-2.5834"
                                 z3="-0.8889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.3849"
                                 y3="-2.5872"
                                 z3="0.8955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.0212"
                                 y3="-3.2559"
                                 z3="-0.0065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.7025"
                                 y3="1.2771"
                                 z3="0.0053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.8346"
                                 y3="-0.4689"
                                 z3="0.0052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.8224"
                                 y3="1.7744"
                                 z3="0.9098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.8228"
                                 y3="1.7730"
                                 z3="-0.9110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.0744"
                                 y3="0.9388"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 11 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">126.0917</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H11NO/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,7,5,3,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s1s3;s3;s2s5;s4;s6s7;s3;s1;s5;s7;s8;s9;s9;s9;s2;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3604232 0.9925325 0.7051120</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="122">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</array>
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                            delimiter="|"
                            dictRef="x:label"
                            size="122">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="122">1.13218 0.85951 0.93595 0.87974 1.02709 1.13343 1.32000 0.19487 0.28308 0.47475 1.15901 0.83144 0.80766 0.75473 0.94123 0.97399 1.24249 0.20437 0.21322 0.59329 1.17430 0.81397 0.75560 0.34272 0.92623 0.90641 0.78886 -0.18379 -0.15888 0.20917 1.17429 0.81392 0.76861 0.28209 0.76943 0.96591 0.86293 -0.00226 -0.00617 0.20233 1.17426 0.81405 0.74327 0.53600 0.92226 0.91683 0.82483 0.22769 0.20170 0.27541 1.17438 0.81406 0.76852 0.27866 0.82542 0.96045 0.79865 -0.07194 -0.30299 0.17948 1.17428 0.81408 0.74847 0.49824 0.93334 0.92825 0.79849 0.05022 0.11650 0.29374 1.17426 0.81409 0.74079 0.54588 0.92199 0.91735 0.82138 0.18475 0.11194 0.26919 1.17415 0.81430 0.72562 0.71273 0.93663 0.88302 0.93430 0.21537 0.16852 0.23953 1.17428 0.81430 0.74827 0.67515 0.90532 0.78956 0.97121 0.19829 0.10149 0.18379 0.52024 0.24765 0.52121 0.23698 0.52057 0.26135 0.51169 0.25269 0.51172 0.25270 0.51602 0.27028 0.49891 0.20447 0.49895 0.20431 0.51705 0.26481 0.51704 0.26480 0.51740 0.23739</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1343 1.3328 0.0250</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7503</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-46.1361 -52.2754 -64.2704</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.3866 -0.1113 0.0104</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.0912 1.9519 -10.0430 4.3866 -0.1113 0.0104</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-37.3988 6.6600 0.0015 -7.9193 18.0799 0.3778 6.7035 -1.2403 0.0027 -0.0448</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1078.3678 -646.6841 -80.9496 23.0819 -1.5282 -11.3599 0.0507 0.0495 -0.0456 -287.0546 -259.6066 -130.1367 0.1813 -0.0258 -1.6229</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.296802"
                                 y3="-0.072671"
                                 z3="0.000601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.348044"
                                 y3="0.347536"
                                 z3="-0.000649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.122828"
                                 y3="-1.087591"
                                 z3="0.000129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.89455"
                                 y3="0.110834"
                                 z3="0.000387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.282808"
                                 y3="-0.982577"
                                 z3="0.000173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.947501"
                                 y3="0.278777"
                                 z3="0.00043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.255041"
                                 y3="1.370913"
                                 z3="0.00062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.154905"
                                 y3="1.456245"
                                 z3="0.000703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.818742"
                                 y3="-2.433995"
                                 z3="0.000283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.121387"
                                 y3="1.128576"
                                 z3="-0.000761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.878004"
                                 y3="-1.905249"
                                 z3="-0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.839477"
                                 y3="2.296659"
                                 z3="0.000759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.637752"
                                 y3="2.441211"
                                 z3="0.000691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.478065"
                                 y3="-2.539808"
                                 z3="-0.880893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.468059"
                                 y3="-2.544837"
                                 z3="0.888343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.086802"
                                 y3="-3.260365"
                                 z3="-0.006006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.823384"
                                 y3="1.244126"
                                 z3="0.004722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.909475"
                                 y3="-0.497769"
                                 z3="0.004491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.943065"
                                 y3="1.747439"
                                 z3="0.902309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.941738"
                                 y3="1.746335"
                                 z3="-0.904321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.162918"
                                 y3="0.77201"
                                 z3="-0.00129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 11 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">126.0917</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H11NO/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,7,5,3,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s1s3;s3;s2s5;s4;s6s7;s3;s1;s5;s7;s8;s9;s9;s9;s2;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 5.660465 0.000000 2.399213 3.755868 0.000000 1.414208 4.249192 1.425405 0.000000 3.693445 2.456502 1.409553 2.436480 0.000000 4.258829 1.402230 2.480569 2.847009 1.425774 0.000000 2.500544 3.745601 2.462057 1.413071 2.811387 2.458445 0.000000 3.775164 2.457457 2.846701 2.451611 2.442174 1.419380 1.412526 0.000000 2.785769 5.009892 1.515618 2.545958 2.554041 3.874433 3.846438 4.362253 0.000000 1.457030 6.516407 3.728639 2.448387 4.884045 5.139628 2.876572 4.288827 4.241943 0.000000 4.559314 2.689993 2.161456 3.428068 1.097990 2.185132 3.909364 3.438389 2.748092 5.847906 0.000000 2.781640 4.618919 3.459297 2.186518 3.906083 3.440798 1.094792 2.164221 4.730699 2.563500 5.004072 0.000000 4.669081 2.703437 3.943613 3.441396 3.442137 2.184505 2.174443 1.096950 5.459120 4.936843 4.353095 2.481443 0.000000 2.744837 5.692356 2.172970 2.853603 3.289934 4.522792 4.191252 4.866023 1.105610 4.114873 3.527243 4.957471 5.941048 0.000000 2.754361 5.687792 2.173047 2.858315 3.285844 4.519650 4.194349 4.865850 1.105690 4.125283 3.520618 4.962157 5.940931 1.769272 0.000000 3.878857 4.981480 2.173081 3.466624 2.657853 4.082150 4.634337 4.877324 1.103931 5.335872 2.386803 5.607769 5.956685 1.794504 1.794355 0.000000 6.260243 1.014815 4.583614 4.852140 3.378277 2.109705 4.080397 2.676900 5.922662 6.945734 3.701769 4.780179 2.491990 6.573266 6.567830 5.964906 0.000000 6.220820 1.014777 4.075215 4.842424 2.671037 2.110067 4.564558 3.377254 5.109308 7.216512 2.471416 5.510117 3.714612 5.829186 5.821473 4.858217 1.744022 0.000000 2.131556 6.507927 4.099397 2.772788 5.111246 5.185363 2.860120 4.206072 4.776064 1.109201 6.115504 2.353619 4.719970 4.868934 4.538663 5.836212 6.844254 7.266660 0.000000 2.131574 6.506506 4.098221 2.772063 5.109976 5.184299 2.859755 4.205437 4.774994 1.109198 6.114031 2.354045 4.719495 4.529228 4.878475 5.833067 6.844373 7.266434 1.806631 0.000000 2.048385 7.522947 4.447522 3.334575 5.721408 6.130294 3.953504 5.361662 4.632708 1.100876 6.607606 3.656477 6.036060 4.353192 4.365225 5.733655 8.000247 8.171653 1.804438 1.804454 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3675942 0.9397803 0.6785658</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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3403 NPrTT= 17263 LenC2= 3279 LenP2D= 11699.</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= 122 RedAO= T EigKep= 4.61D-04 NBF= 122</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21.</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">-440.627268924378</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.701258980180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073990055802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.821810016144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120551035964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.820477582169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001332433975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.825213518114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004735935945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.825478995828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000265477714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.825483616402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004620574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.825485700301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002083899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.825521122774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035422473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.825521154227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.825521253155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.825521299775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.825521302304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.825521302391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.825521302421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.825521302417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-440.825521302</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.392478885769e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.059696381734e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.636310095245e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=29208770.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64952 IEndB=       64952 NGot=  4160749568 MDV=  4132533361</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4132533361 LenY=  4132518036</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=   7503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.46277887e-01 5.24362367e-01 9.83330212e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031192626 -0.029423094 -0.000065383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006619938 -0.000811894 0.000142682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002396414 -0.021055059 -0.000009248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012220153 0.024131663 0.000164891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003260235 -0.003295409 0.000006566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035613611 0.006419949 -0.000260428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015236033 0.013515347 0.000031093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002214639 0.009952813 -0.000025506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003144877 -0.005734925 -0.000146344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019048752 0.001446891 -0.000035520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001656238 -0.005542556 -0.000008623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006517012 0.001712179 -0.000011247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003987059 0.005178295 0.000008528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007662413 -0.002258942 -0.002774918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007650493 -0.002336567 0.002925391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004867100 -0.002895750 0.000019403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003253121 0.001354659 0.000007177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003546984 -0.000833396 0.000010828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004424231 0.007916143 0.004023978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004423896 0.007909249 -0.004022499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004313854 -0.005349599 0.000019180</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035613611</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009668272</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836391179902</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836479810563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088630661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836468944040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010866523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836502002805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033058765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836502775703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000772899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836512488039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009712336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836512559951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836512579012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836512640550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836512642769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836512642838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836512642845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836512642853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-440.836512643</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.385990016803e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.042318563216e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.553757166061e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=29207089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64952 IEndB=       64952 NGot=  4160749568 MDV=  4132533361</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4132533361 LenY=  4132518036</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=   7503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="122">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="122">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="122">-18.774643 -13.994096 -9.939507 -9.937179 -9.934404 -9.899963 -9.892346 -9.887765 -9.886262 -9.875528 -0.949641 -0.825386 -0.750950 -0.685102 -0.658228 -0.621987 -0.600484 -0.535766 -0.520553 -0.467306 -0.461938 -0.440649 -0.404757 -0.399847 -0.386247 -0.362163 -0.356175 -0.351056 -0.341917 -0.319018 -0.314277 -0.297650 -0.283251 -0.264008 -0.222081 -0.203749 -0.145663 -0.020144 0.005913 0.052479 0.069369 0.101568 0.108178 0.112589 0.122782 0.123581 0.151018 0.162134 0.168204 0.176398 0.185776 0.193307 0.195573 0.203497 0.212024 0.239073 0.251841 0.254960 0.271411 0.288292 0.294009 0.305482 0.309298 0.316540 0.330402 0.360909 0.368470 0.382546 0.392470 0.397663 0.404274 0.421825 0.426378 0.433651 0.452023 0.461941 0.462454 0.469605 0.524320 0.543806 0.545855 0.570597 0.629680 0.648298 0.667416 0.692683 0.721398 0.762429 0.802755 0.815314 0.828010 0.880593 0.906984 0.922656 0.956610 0.959446 1.010866 1.050795 1.051681 1.064575 1.091548 1.094788 1.117077 1.145857 1.156533 1.191525 1.285941 1.313240 1.366492 1.402979 1.463384 1.807429 22.296990 22.525734 22.553678 22.601096 22.654099 22.674984 22.725113 22.802560 31.506342 41.577055</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="122">29.116601 22.047409 15.958364 15.956071 15.957799 15.955572 15.955008 15.955188 15.954524 15.956181 2.531152 1.840326 1.605316 1.530390 1.703131 1.610358 1.542892 1.410612 1.629415 1.309372 1.371746 1.648006 1.397278 1.137804 1.205888 1.383292 0.933920 1.305498 1.376113 1.058752 1.377598 1.492087 1.451191 2.056392 1.689877 1.192082 1.696297 1.390401 1.695551 1.717912 1.385675 1.135877 1.353242 1.172230 1.786495 1.162775 1.116262 1.440046 1.098117 1.159031 1.553574 1.319391 0.906721 1.563039 1.951105 1.154872 1.240612 0.985464 1.447390 1.450333 1.353391 1.329751 1.857534 1.328139 1.547255 1.631074 1.467001 1.438618 2.300148 2.402749 2.104934 1.763950 1.544356 2.275034 2.014137 2.388027 1.606381 2.202040 1.529850 2.300635 1.895460 2.212620 2.933064 2.266399 2.318650 2.425293 2.494449 2.374851 2.767550 2.672628 2.793782 2.943473 3.080254 3.181331 2.900885 2.910618 2.876238 2.495259 3.026553 2.637372 2.545078 2.754510 2.758395 2.523978 2.790170 2.750193 2.641515 2.686286 3.016872 3.238610 3.275549 5.392297 57.411059 57.390428 57.410892 57.407457 57.395005 57.395001 57.394664 57.382896 80.071034 105.841678</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.385990016803D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT365.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  2 00:24:25 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O N C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.240601 -0.721448 0.425411 0.168920 -0.636296 0.575305 -0.355592 -0.501610 -0.804172 -0.561675 0.232109 0.241804 0.218075 0.235614 0.235582 0.213700 0.296615 0.296740 0.218140 0.218163 0.245213</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="32">-9.89996 -9.89235 -9.88777 -9.88626 -9.87553 -0.94964 -0.82539 -0.75095 -0.68510 -0.65823 -0.62199 -0.60048 -0.53577 -0.52055 -0.46731 -0.46194 -0.44065 -0.40476 -0.39985 -0.38625 -0.36216 -0.35618 -0.35106 -0.34192 -0.31902 -0.31428 -0.29765 -0.28325 -0.26401 -0.22208 -0.20375 -0.14566</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="85">-0.02014 0.00591 0.05248 0.06937 0.10157 0.10818 0.11259 0.12278 0.12358 0.15102 0.16213 0.16820 0.17640 0.18578 0.19331 0.19557 0.20350 0.21202 0.23907 0.25184 0.25496 0.27141 0.28829 0.29401 0.30548 0.30930 0.31654 0.33040 0.36091 0.36847 0.38255 0.39247 0.39766 0.40427 0.42182 0.42638 0.43365 0.45202 0.46194 0.46245 0.46960 0.52432 0.54381 0.54586 0.57060 0.62968 0.64830 0.66742 0.69268 0.72140 0.76243 0.80276 0.81531 0.82801 0.88059 0.90698 0.92266 0.95661 0.95945 1.01087 1.05079 1.05168 1.06457 1.09155 1.09479 1.11708 1.14586 1.15653 1.19152 1.28594 1.31324 1.36649 1.40298 1.46338 1.80743 22.29699 22.52573 22.55368 22.60110 22.65410 22.67498 22.72511 22.80256 31.50634 41.57706</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="122">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="122">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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="122">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="122">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="122">1.13232 0.85938 0.94284 0.90302 0.98912 1.12221 1.32098 0.20585 0.30687 0.48709 1.15901 0.83145 0.80785 0.75476 0.94302 0.97524 1.23945 0.19920 0.21683 0.58520 1.17438 0.81400 0.75571 0.38182 0.91482 0.89474 0.77544 -0.16739 -0.15561 0.21047 1.17440 0.81396 0.76557 0.35135 0.74505 0.95035 0.85135 -0.01444 -0.00968 0.21612 1.17431 0.81409 0.74235 0.55088 0.91273 0.90437 0.81950 0.21598 0.18760 0.28404 1.17441 0.81413 0.76644 0.30055 0.82308 0.94726 0.79268 -0.06890 -0.26656 0.18463 1.17432 0.81413 0.74712 0.51220 0.92007 0.91689 0.79716 0.04286 0.11167 0.29176 1.17430 0.81416 0.74020 0.55555 0.90663 0.90756 0.82169 0.15630 0.10075 0.27748 1.17419 0.81432 0.72423 0.72332 0.92771 0.87324 0.92923 0.21391 0.17134 0.24172 1.17434 0.81432 0.74721 0.68201 0.87572 0.79926 0.96088 0.17877 0.11501 0.18994 0.51612 0.26354 0.51656 0.25260 0.51567 0.27252 0.50700 0.25601 0.50699 0.25621 0.51223 0.28001 0.49684 0.20385 0.49670 0.20273 0.51179 0.27400 0.51178 0.27398 0.51363 0.24806</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O N C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.269690 -0.712009 0.401615 0.155971 -0.605855 0.532273 -0.328188 -0.454621 -0.793204 -0.537454 0.220335 0.230839 0.211817 0.236990 0.236796 0.207757 0.299311 0.300570 0.214207 0.214237 0.238303</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">-5.13312476e-01 5.00221604e-01 7.26391424e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3047 1.2714 0.0185</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8219</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-43.9443 -52.6004 -64.9588</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.9094 -0.0891 0.0068</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.8902 1.2341 -11.1243 3.9094 -0.0891 0.0068</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-38.3480 4.6890 -0.0313 -7.1698 17.1516 0.2881 7.4222 -1.7856 0.0002 -0.0407</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1101.1584 -646.0392 -82.3308 23.1482 -1.3393 -3.7470 0.0420 0.0591 -0.0466 -298.0148 -274.8360 -131.7042 0.1500 -0.0016 1.3601</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">-440.8365126</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.218E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.272E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.3530913,0.9175357,-8.270627,2.906522,-0.0662696,0.0050361</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H11N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5133125 0.5002216 0.0072639</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.29680186"
                        y3="-0.07267104"
                        z3="0.00060148">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000973962 -0.001392694 -0.000009860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000058748 -0.000071426 0.000076639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000113155 -0.000333666 0.000014855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.001824739 0.000814679 0.000011045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000291896 -0.000032781 -0.000007927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000302475 0.000390734 -0.000033768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000376104 -0.000080270 -0.000003763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000240596 -0.000231081 -0.000002205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000355451 -0.000017038 -0.000005673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000923649 0.001580780 0.000004748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000080897 0.000093702 -0.000002171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000196432 -0.000102299 0.000002452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001269 -0.000072889 0.000000661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000050711 0.000025796 0.000114729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000058618 0.000030025 -0.000120554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000138492 0.000068925 0.000007856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000124777 -0.000064144 -0.000023957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000101995 0.000066777 -0.000023701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000052901 -0.000219384 -0.000101699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000053858 -0.000220353 0.000100272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000254895 -0.000233393 0.000002021</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.34804396"
                        y3="0.34753634"
                        z3="-0.00064933"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.12282809"
                        y3="-1.08759103"
                        z3="0.00012886"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.89454991"
                        y3="0.11083438"
                        z3="0.00038678"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.2828079"
                        y3="-0.98257717"
                        z3="0.00017319"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.94750092"
                        y3="0.27877701"
                        z3="0.00042967"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.25504122"
                        y3="1.37091336"
                        z3="0.00061987"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.15490472"
                        y3="1.45624516"
                        z3="0.00070311"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.81874206"
                        y3="-2.43399474"
                        z3="0.00028258"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.12138662"
                        y3="1.1285759"
                        z3="-0.00076119"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.87800374"
                        y3="-1.9052493"
                        z3="-0.00022066"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.83947651"
                        y3="2.29665901"
                        z3="0.00075853"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.63775241"
                        y3="2.44121077"
                        z3="0.00069135"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.47806476"
                        y3="-2.53980792"
                        z3="-0.88089349"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.46805894"
                        y3="-2.5448366"
                        z3="0.88834298"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.08680157"
                        y3="-3.26036459"
                        z3="-0.00600556"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.82338376"
                        y3="1.24412602"
                        z3="0.0047223"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.9094753"
                        y3="-0.49776933"
                        z3="0.00449093"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.94306485"
                        y3="1.74743883"
                        z3="0.90230936"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.94173799"
                        y3="1.74633452"
                        z3="-0.90432077"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.16291833"
                        y3="0.7720104"
                        z3="-0.00129001"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">126.0917</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H11NO/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,7,5,3,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s1s3;s3;s2s5;s4;s6s7;s3;s1;s5;s7;s8;s9;s9;s9;s2;s2;s10;s10;s10;/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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000067297</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H11NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.2968"
                        y3="-0.07267"
                        z3="0.0006"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.34804"
                        y3="0.34754"
                        z3="-0.00065"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.12283"
                        y3="-1.08759"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.89455"
                        y3="0.11083"
                        z3="0.00039"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.28281"
                        y3="-0.98258"
                        z3="0.00017"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.9475"
                        y3="0.27878"
                        z3="0.00043"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.25504"
                        y3="1.37091"
                        z3="0.00062"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.15491"
                        y3="1.45625"
                        z3="0.0007"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.81874"
                        y3="-2.4340"
                        z3="0.00028"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.12139"
                        y3="1.12858"
                        z3="-0.00076"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.8780"
                        y3="-1.90525"
                        z3="-0.00022"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.83948"
                        y3="2.29666"
                        z3="0.00076"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.63775"
                        y3="2.44121"
                        z3="0.00069"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.47807"
                        y3="-2.53981"
                        z3="-0.88089"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.46806"
                        y3="-2.54484"
                        z3="0.88834"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.0868"
                        y3="-3.26037"
                        z3="-0.00601"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.82338"
                        y3="1.24413"
                        z3="0.00472"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.90948"
                        y3="-0.49777"
                        z3="0.00449"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.94307"
                        y3="1.74744"
                        z3="0.90231"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.94174"
                        y3="1.74634"
                        z3="-0.90432"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.16292"
                        y3="0.77201"
                        z3="-0.00129"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <formula concise="C 8 H 11 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">126.0917</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/C8H11NO/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,7,5,3,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s1s3;s3;s2s5;s4;s6s7;s3;s1;s5;s7;s8;s9;s9;s9;s2;s2;s10;s10;s10;/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-27639.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=000067297-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000067297</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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">0.001824 0.000427 0.011033 0.003547</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.183310e-05</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">507.5073264369</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">37</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.296802"
                                 y3="-0.072671"
                                 z3="0.000601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.348044"
                                 y3="0.347536"
                                 z3="-0.000649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.122828"
                                 y3="-1.087591"
                                 z3="0.000129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.89455"
                                 y3="0.110834"
                                 z3="0.000387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.282808"
                                 y3="-0.982577"
                                 z3="0.000173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.947501"
                                 y3="0.278777"
                                 z3="0.00043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.255041"
                                 y3="1.370913"
                                 z3="0.00062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.154905"
                                 y3="1.456245"
                                 z3="0.000703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.818742"
                                 y3="-2.433995"
                                 z3="0.000283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.121387"
                                 y3="1.128576"
                                 z3="-0.000761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.878004"
                                 y3="-1.905249"
                                 z3="-0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.839477"
                                 y3="2.296659"
                                 z3="0.000759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.637752"
                                 y3="2.441211"
                                 z3="0.000691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.478065"
                                 y3="-2.539808"
                                 z3="-0.880893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.468059"
                                 y3="-2.544837"
                                 z3="0.888343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.086802"
                                 y3="-3.260365"
                                 z3="-0.006006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.823384"
                                 y3="1.244126"
                                 z3="0.004722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.909475"
                                 y3="-0.497769"
                                 z3="0.004491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.943065"
                                 y3="1.747439"
                                 z3="0.902309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.941738"
                                 y3="1.746335"
                                 z3="-0.904321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.162918"
                                 y3="0.77201"
                                 z3="-0.00129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 11 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">126.0917</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H11NO/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,7,5,3,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s1s3;s3;s2s5;s4;s6s7;s3;s1;s5;s7;s8;s9;s9;s9;s2;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 5.660465 0.000000 2.399214 3.755868 0.000000 1.414208 4.249192 1.425404 0.000000 3.693445 2.456502 1.409553 2.436480 0.000000 4.258829 1.402230 2.480569 2.847009 1.425774 0.000000 2.500544 3.745601 2.462057 1.413071 2.811387 2.458445 0.000000 3.775164 2.457457 2.846700 2.451611 2.442174 1.419380 1.412526 0.000000 2.785770 5.009892 1.515619 2.545958 2.554041 3.874433 3.846438 4.362253 0.000000 1.457030 6.516407 3.728640 2.448388 4.884046 5.139629 2.876572 4.288828 4.241944 0.000000 4.559314 2.689992 2.161456 3.428067 1.097990 2.185132 3.909363 3.438388 2.748092 5.847906 0.000000 2.781640 4.618919 3.459297 2.186519 3.906083 3.440798 1.094793 2.164222 4.730699 2.563500 5.004072 0.000000 4.669081 2.703438 3.943613 3.441397 3.442137 2.184506 2.174443 1.096950 5.459120 4.936843 4.353095 2.481443 0.000000 2.744836 5.692356 2.172971 2.853602 3.289934 4.522793 4.191252 4.866023 1.105610 4.114873 3.527244 4.957471 5.941048 0.000000 2.754361 5.687792 2.173048 2.858315 3.285844 4.519650 4.194349 4.865851 1.105689 4.125283 3.520619 4.962157 5.940931 1.769271 0.000000 3.878858 4.981480 2.173081 3.466624 2.657854 4.082151 4.634338 4.877324 1.103931 5.335873 2.386804 5.607770 5.956685 1.794503 1.794355 0.000000 6.260243 1.014816 4.583614 4.852141 3.378277 2.109705 4.080397 2.676899 5.922662 6.945734 3.701769 4.780179 2.491990 6.573266 6.567830 5.964906 0.000000 6.220820 1.014777 4.075215 4.842424 2.671037 2.110067 4.564557 3.377253 5.109308 7.216512 2.471416 5.510117 3.714612 5.829187 5.821473 4.858217 1.744021 0.000000 2.131557 6.507927 4.099398 2.772788 5.111246 5.185363 2.860120 4.206072 4.776064 1.109200 6.115505 2.353618 4.719970 4.868934 4.538664 5.836212 6.844254 7.266660 0.000000 2.131574 6.506506 4.098222 2.772064 5.109976 5.184299 2.859755 4.205437 4.774995 1.109198 6.114031 2.354045 4.719494 4.529228 4.878476 5.833067 6.844374 7.266434 1.806631 0.000000 2.048384 7.522947 4.447521 3.334574 5.721408 6.130294 3.953504 5.361662 4.632708 1.100875 6.607606 3.656476 6.036059 4.353191 4.365225 5.733654 8.000247 8.171652 1.804437 1.804454 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H11NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.261929"
                                 y3="0.080733"
                                 z3="0.000322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.382415"
                                 y3="-0.346162"
                                 z3="-0.000928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.086754"
                                 y3="1.093076"
                                 z3="-0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.859896"
                                 y3="-0.104434"
                                 z3="0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.318756"
                                 y3="0.986397"
                                 z3="-0.000106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.981954"
                                 y3="-0.275744"
                                 z3="0.000151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.22188"
                                 y3="-1.36527"
                                 z3="0.000341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.187964"
                                 y3="-1.452272"
                                 z3="0.000424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.781073"
                                 y3="2.440304"
                                 z3="0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.087937"
                                 y3="-1.119537"
                                 z3="-0.00104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.915045"
                                 y3="1.908363"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.807413"
                                 y3="-2.290323"
                                 z3="0.00048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.669643"
                                 y3="-2.437809"
                                 z3="0.000412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.44027"
                                 y3="2.546898"
                                 z3="-0.881172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.430258"
                                 y3="2.551915"
                                 z3="0.888064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.048154"
                                 y3="3.265806"
                                 z3="-0.006285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.856692"
                                 y3="-1.243315"
                                 z3="0.004443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.944847"
                                 y3="0.498477"
                                 z3="0.004212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.910348"
                                 y3="-1.738611"
                                 z3="0.90203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.90902"
                                 y3="-1.737508"
                                 z3="-0.9046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.129045"
                                 y3="-0.761737"
                                 z3="-0.001569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 11 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">126.0917</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H11NO/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,7,5,3,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s1s3;s3;s2s5;s4;s6s7;s3;s1;s5;s7;s8;s9;s9;s9;s2;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3675942 0.9397802 0.6785657</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= 3403 NPrTT= 17263 LenC2= 3279 LenP2D= 11699.</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= 122 RedAO= T EigKep= 4.61D-04 NBF= 122</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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= 119 119 120 120 120 MxSgAt= 21 MxSgA2= 21.</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">-440.652273368647</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.719342515351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067069146703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.831990566373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112648051023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.831068630434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000921935939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836080686395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005012055960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836491999781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000411313386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836500234381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008234600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836502959394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002725013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836512768638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009809244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836512765985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836512896677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836512932583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836512936550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836512936680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836512936713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.836512936719</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">-440.836512937</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.385990029330e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.042318549608e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.553757073015e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=29207293.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       65156 IEndB=       65156 NGot=  4160749568 MDV=  4132533157</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4132533157 LenY=  4132517832</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=   7503 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 4160749232 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=29204239.</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= 7503 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 4.77D-15 1.52D-09 XBig12= 2.90D+02 1.30D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 4.77D-15 1.52D-09 XBig12= 9.07D+01 2.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 4.77D-15 1.52D-09 XBig12= 3.96D-01 7.06D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 4.77D-15 1.52D-09 XBig12= 1.37D-04 1.74D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 4.77D-15 1.52D-09 XBig12= 1.10D-08 1.36D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 4.77D-15 1.52D-09 XBig12= 1.06D-12 1.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.77D-15 1.52D-09 XBig12= 6.95D-16 7.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 295 with 66 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 98.37 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">138.821 -1.283 105.558 0.001 0.002 50.719</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">258.697 -7.464 202.650 -0.040 -0.001 75.660</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">PT412.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  2 00:25:38 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-18.77464 -13.99410 -9.93951 -9.93718 -9.93440 -9.89996 -9.89235 -9.88777 -9.88626 -9.87553 -0.94964 -0.82539 -0.75095 -0.68510 -0.65823 -0.62199 -0.60048 -0.53577 -0.52055 -0.46731 -0.46194 -0.44065 -0.40476 -0.39985 -0.38625 -0.36216 -0.35618 -0.35106 -0.34192 -0.31902 -0.31428 -0.29765 -0.28325 -0.26401 -0.22208 -0.20375 -0.14566</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="85">-0.02014 0.00591 0.05248 0.06937 0.10157 0.10818 0.11259 0.12278 0.12358 0.15102 0.16213 0.16820 0.17640 0.18578 0.19331 0.19557 0.20350 0.21202 0.23907 0.25184 0.25496 0.27141 0.28829 0.29401 0.30548 0.30930 0.31654 0.33040 0.36091 0.36847 0.38255 0.39247 0.39766 0.40427 0.42183 0.42638 0.43365 0.45202 0.46194 0.46245 0.46961 0.52432 0.54381 0.54586 0.57060 0.62968 0.64830 0.66742 0.69268 0.72140 0.76243 0.80276 0.81531 0.82801 0.88059 0.90698 0.92266 0.95661 0.95945 1.01087 1.05079 1.05168 1.06458 1.09155 1.09479 1.11708 1.14586 1.15653 1.19152 1.28594 1.31324 1.36649 1.40298 1.46338 1.80743 22.29699 22.52573 22.55368 22.60110 22.65410 22.67498 22.72511 22.80256 31.50634 41.57706</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">O N C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.269691 -0.712008 0.401617 0.155974 -0.605857 0.532272 -0.328191 -0.454621 -0.793205 -0.537452 0.220336 0.230840 0.211817 0.236991 0.236797 0.207757 0.299311 0.300570 0.214206 0.214236 0.238303</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.269691 -0.112127 0.401617 0.155974 -0.385521 0.532272 -0.097351 -0.242804 -0.111661 0.129293</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">5.12718896e-01 -5.00827913e-01 7.26388427e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.38821230e+02 -1.28343995e+00 1.05558376e+02 1.42299021e-03 2.25589650e-03 5.07193967e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.9458 -0.0008 -0.0006 0.0005 12.1495 13.3841 81.3341 116.7757 142.6442</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="57">81.3165 116.7723 142.6439 207.6484 209.7640 255.1850 273.9785 276.8146 321.0316 356.4136 363.7829 442.0046 457.6325 492.0994 574.3859 581.6597 708.7669 724.5533 731.9867 791.5973 862.9153 902.5318 939.9306 991.4543 998.4885 1046.3703 1048.1630 1117.5232 1126.3700 1151.2322 1189.8879 1222.3813 1273.2204 1332.5837 1385.3681 1399.2512 1436.3882 1444.3655 1456.7781 1466.3525 1475.0307 1483.2326 1508.9640 1593.1904 1633.1708 1645.1701 2943.4253 2979.5325 3023.9219 3059.4004 3084.8384 3111.0259 3112.0651 3119.9309 3156.1587 3574.5135 3716.0758</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">2.8309 1.1155 3.3669 2.8220 3.1159 1.1219 2.7506 1.2533 1.0470 3.3992 5.0291 2.6846 5.1722 3.6747 4.3786 2.7498 5.1901 2.9493 5.3409 1.4748 1.5529 1.3838 2.9767 1.5881 5.8472 1.5295 1.4766 1.2625 2.0214 1.4695 1.4910 2.3681 1.5506 2.8872 4.1854 1.3848 1.5742 1.4559 1.0459 1.0501 1.2123 1.3593 2.3786 7.5330 1.4623 2.9470 1.0337 1.0360 1.1030 1.0969 1.1004 1.0980 1.0910 1.0887 1.0938 1.0446 1.1041</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0110 0.0090 0.0404 0.0717 0.0808 0.0430 0.1216 0.0566 0.0636 0.2544 0.3921 0.3090 0.6382 0.5243 0.8511 0.5481 1.5361 0.9122 1.6860 0.5445 0.6813 0.6641 1.5494 0.9198 3.4347 0.9867 0.9558 0.9290 1.5110 1.1475 1.2438 2.0848 1.4811 3.0208 4.7328 1.5975 1.9136 1.7895 1.3078 1.3303 1.5540 1.7619 3.1910 11.2655 2.2980 4.6995 5.2768 5.4189 5.9424 6.0493 6.1695 6.2615 6.2252 6.2438 6.4195 7.8636 8.9832</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">7.3361 1.2798 1.6885 11.1899 3.9282 6.7755 1.8821 311.7241 0.9663 2.4679 0.4496 4.9320 2.5536 3.7729 1.0816 4.5668 22.6679 2.9985 2.6356 51.2310 30.6816 0.0603 1.8118 12.8776 41.6987 9.9596 11.6520 0.2323 31.4645 1.4493 6.2003 205.8372 0.1706 8.2749 11.6140 21.9244 26.8193 0.2034 11.2027 12.2324 48.3475 30.2686 210.8197 6.7217 36.4260 163.8343 82.9718 33.3728 58.7346 19.8458 20.9788 32.8614 26.2065 20.7551 15.9307 56.8353 17.9809</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">0.00 0.00 -0.12 0.00 0.00 0.14 0.00 0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.12 0.00 0.00 -0.25 0.00 0.00 -0.15 0.16 0.11 -0.11 -0.16 -0.11 -0.11 0.00 0.00 0.22 0.00 0.00 0.13 0.00 0.00 0.23 0.19 0.16 0.34 -0.19 -0.16 0.34 0.00 0.00 0.41 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 -0.03 -0.44 -0.21 0.32 0.45 0.21 0.31 0.00 0.00 -0.53 0.00 0.00 0.08 0.00 0.00 0.09 0.03 -0.02 0.00 -0.03 0.02 0.00 0.00 0.00 0.06 0.00 0.00 0.30 0.00 0.00 0.15 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.15 0.00 0.00 -0.24 0.20 0.01 -0.31 -0.20 -0.01 -0.31 0.00 0.00 0.01 0.00 0.00 0.19 0.00 0.00 0.26 0.05 -0.31 -0.27 -0.05 0.31 -0.27 0.00 0.00 0.14 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 0.15 0.00 0.00 0.07 0.00 0.00 0.27 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.01 -0.19 0.01 -0.01 0.02 0.00 0.00 0.34 0.00 0.00 -0.13 0.00 0.00 -0.25 -0.01 -0.27 -0.21 0.02 0.29 -0.21 0.01 0.00 -0.46 0.00 -0.01 -0.39 0.00 -0.01 -0.12 0.02 0.03 0.04 0.00 -0.04 0.04 0.00 -0.01 0.01 -0.06 -0.05 0.00 -0.05 -0.10 0.00 -0.01 0.08 -0.01 -0.04 0.10 0.00 -0.01 0.01 -0.01 -0.05 0.00 0.00 -0.06 0.09 0.00 -0.08 0.03 0.00 0.12 0.16 0.01 0.19 -0.24 0.00 0.03 -0.01 -0.01 -0.07 0.10 0.00 -0.12 0.01 0.01 0.14 0.25 0.00 0.14 0.23 0.01 0.22 0.07 0.02 -0.13 -0.14 0.01 0.02 -0.15 0.00 0.33 -0.20 0.00 0.33 -0.19 0.00 0.11 -0.47 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.11 -0.01 0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 -0.18 0.39 -0.27 -0.27 -0.39 0.27 -0.27 0.00 0.00 0.57 -0.06 -0.06 0.00 0.01 0.19 0.00 -0.03 -0.05 0.00 -0.05 -0.05 0.00 -0.04 -0.07 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.04 0.00 0.25 0.09 0.00 -0.13 -0.02 0.00 -0.05 -0.06 0.00 0.01 -0.04 0.00 0.01 -0.05 0.00 0.28 0.27 -0.01 0.28 0.26 0.00 0.46 -0.10 0.00 0.20 0.29 0.00 -0.16 0.31 0.00 -0.17 -0.03 0.00 -0.17 -0.03 0.00 -0.11 0.05 0.00 0.00 0.00 0.02 0.00 0.00 0.13 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.00 -0.64 0.00 0.00 -0.74 -0.07 0.04 0.04 0.07 -0.04 0.04 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.02 0.00 0.00 -0.14 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.73 0.00 0.00 -0.65 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.02 0.08 0.14 0.00 -0.10 0.18 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.03 -0.10 0.00 -0.10 -0.12 0.00 -0.08 -0.05 0.00 -0.08 -0.14 0.00 -0.03 -0.05 0.00 0.24 0.06 0.00 0.05 -0.15 0.00 -0.13 -0.01 0.00 -0.11 -0.15 0.00 -0.03 -0.09 0.00 -0.03 -0.09 0.00 -0.06 -0.02 0.00 0.18 0.33 -0.01 -0.36 0.36 0.01 0.35 0.09 0.00 0.35 0.09 0.00 0.18 -0.12 0.00 0.00 0.00 -0.20 0.00 0.00 0.15 0.00 0.00 0.19 0.00 0.00 0.31 0.00 0.00 -0.15 0.00 0.00 -0.19 0.00 0.00 0.21 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.29 0.00 0.00 0.18 0.00 0.00 -0.34 0.06 -0.13 -0.06 -0.06 0.13 -0.06 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 0.20 0.28 -0.07 -0.13 -0.28 0.07 -0.13 0.00 0.00 0.35 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 0.00 -0.12 0.00 0.00 0.15 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 -0.15 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.61 0.00 0.00 -0.17 -0.08 0.15 0.09 0.09 -0.15 0.09 0.00 0.00 0.08 0.00 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               <property dictRef="cc:thermochemistry">
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               <property dictRef="cc:zeropoint">
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               </property>
               <property>
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