<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000065546</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="4.0712" y3="0.3344" z3="0.6591"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.1730"
                        y3="0.2684"
                        z3="-0.4751"/>
                  <atom elementType="C" id="a3" x3="1.8404" y3="0.0748" z3="0.1040"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.7699"
                        y3="0.3179"
                        z3="-0.9756"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.6448"
                        y3="0.1813"
                        z3="-0.4659"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.7710"
                        y3="-1.3354"
                        z3="0.6904"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.2680"
                        y3="-1.0555"
                        z3="-0.5151"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.2945"
                        y3="1.2954"
                        z3="0.0413"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5749"
                        y3="-1.1816"
                        z3="-0.0445"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.6015"
                        y3="1.1693"
                        z3="0.5121"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.2418"
                        y3="-0.0692"
                        z3="0.4693"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.6867"
                        y3="0.7996"
                        z3="0.9151"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.9160"
                        y3="-0.3733"
                        z3="-1.8176"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.8953"
                        y3="1.3223"
                        z3="-1.4038"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.5804"
                        y3="-1.5228"
                        z3="1.4051"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.8359"
                        y3="-2.0998"
                        z3="-0.0923"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.8407"
                        y3="-1.4909"
                        z3="1.2453"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.2566"
                        y3="1.2159"
                        z3="-0.8416"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.7609"
                        y3="-1.9277"
                        z3="-0.9174"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.8033"
                        y3="2.2635"
                        z3="0.0809"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.0740"
                        y3="-2.1456"
                        z3="-0.0789"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.1204"
                        y3="2.0353"
                        z3="0.9125"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.2594"
                        y3="-0.1674"
                        z3="0.8356"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.7449"
                        y3="-0.3031"
                        z3="0.3679"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1024</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/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,11,9,10,7,8,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s5;s5;s7;s8;s9s10;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-590.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=000065546.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000065546</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">2 24 3 18 4 6 12 5 13 14 7 8 15 16 17 9 19 10 20 11 21 11 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.4483 0.9721 1.4658 1.0193 1.5397 1.5288 1.0986 1.5099 1.0991 1.099 1.3858 1.3859 1.0959 1.096 1.0943 1.3948 1.0862 1.3949 1.0863 1.3951 1.0861 1.3949 1.0861 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">2 1 1 3 2 2 2 4 4 6 3 3 3 5 5 13 4 4 7 3 3 3 15 15 16 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">24 3 18 18 4 6 12 6 12 12 5 13 14 13 14 14 7 8 8 15 16 17 16 17 17 9 19 19 10 20 20 11 21 21 11 22 22 10 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">99.5159 105.0963 100.8564 109.8384 109.5247 108.3382 109.3746 112.5211 108.4368 108.6042 113.6063 110.2089 109.7644 109.0414 108.7297 105.1339 119.3472 119.3448 121.308 111.9834 111.5142 111.3553 107.6222 105.8354 108.2621 119.346 121.3233 119.33 119.3479 121.1842 119.4677 120.0071 120.0101 119.9827 120.0007 120.001 119.9983 119.9902 120.0049 120.0049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">24 24 1 1 1 18 18 18 2 2 2 6 6 6 12 12 12 2 2 2 4 4 4 12 12 12 3 3 13 13 14 14 4 4 8 8 4 4 7 7 5 5 19 19 5 5 20 20 7 7 21 21 8 8 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">3 18 4 6 12 4 6 12 5 13 14 5 13 14 5 13 14 15 16 17 15 16 17 15 16 17 7 8 7 8 7 8 9 19 9 19 10 20 10 20 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">130.522 -115.2959 166.8421 -70.0874 48.1309 59.1014 -177.8281 -59.6098 -178.324 58.9739 -56.3595 61.1177 -61.5844 -176.9178 -59.0334 178.2645 62.9311 54.6721 -65.9957 172.9537 175.9105 55.2427 -65.8079 -64.0352 175.297 54.2464 -90.0277 90.0009 33.315 -146.6565 147.4352 -32.5362 -179.9879 -0.2985 -0.017 179.6724 179.9948 -0.1634 0.024 179.8657 -0.0013 179.9354 -179.697 0.2398 -0.0126 179.9534 -179.8571 0.1089 0.0123 179.9932 -179.9244 0.0564 -0.0053 -179.9862 -179.9714 0.0478</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">130</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4278 NPrTT= 21591 LenC2= 4056 LenP2D= 14310.</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= 136 RedAO= T EigKep= 1.02D-03 NBF= 136</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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 9 out of a maximum of 130</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="66">0.00171 0.00238 0.00295 0.00670 0.00779 0.01605 0.02154 0.02155 0.02157 0.02175 0.02181 0.02215 0.02227 0.02251 0.04098 0.04191 0.04704 0.04821 0.05367 0.05598 0.05688 0.06052 0.09247 0.12677 0.12867 0.15165 0.15745 0.15977 0.16000 0.16000 0.16005 0.16015 0.16044 0.17063 0.17658 0.18088 0.21675 0.21995 0.22003 0.23156 0.25057 0.26296 0.29221 0.29815 0.31805 0.33761 0.33790 0.34007 0.34098 0.34145 0.34353 0.35163 0.35263 0.35270 0.35280 0.35345 0.37506 0.40062 0.42339 0.42941 0.44373 0.46305 0.46399 0.47748 0.50301 0.52762</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.94277158D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00086982 0.00000032</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000021 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="120">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="120">2.84943 1.87501 2.83427 1.96351 2.94382 2.90269 2.10483 2.87530 2.08931 2.09876 2.67958 2.68333 2.08532 2.08990 2.08543 2.67238 2.07294 2.66897 2.07429 2.67119 2.07118 2.67379 2.07126 2.07071 1.78536 1.88455 1.78092 1.89716 1.84979 1.91465 1.92874 1.97177 1.89760 1.90102 1.96956 1.89013 1.89157 1.93273 1.90880 1.86785 2.11315 2.10400 2.06598 1.92244 1.92421 1.93052 1.89690 1.89047 1.89853 2.11076 2.08236 2.09006 2.11053 2.08480 2.08782 2.09672 2.09164 2.09483 2.09702 2.09241 2.09374 2.08536 2.09924 2.09858 2.07785 -2.20787 2.93405 -1.21522 0.88110 1.01492 -3.13435 -1.03803 -3.02683 1.11035 -0.91017 1.15927 -0.98673 -3.00725 -0.95320 -3.09920 1.16346 1.10144 -0.99187 -3.09240 -3.12221 1.06766 -1.03287 -1.01168 -3.10500 1.07766 -1.85035 1.28027 0.27174 -2.88083 2.32597 -0.82659 3.12891 -0.01597 -0.00194 3.13637 -3.12929 0.02117 0.00162 -3.13110 0.00080 3.13895 -3.13750 0.00065 -0.00016 -3.13750 3.13255 -0.00479 0.00071 3.13826 -3.13743 0.00012 -0.00102 -3.13858 3.13631 -0.00124</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="120">-0.00003 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="120">-0.00010 0.00002 -0.00001 -0.00001 0.00004 0.00003 0.00000 -0.00009 0.00000 -0.00003 0.00002 -0.00002 0.00002 -0.00002 -0.00003 -0.00007 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00011 -0.00003 0.00000 -0.00005 -0.00007 0.00012 0.00007 -0.00007 -0.00004 -0.00006 -0.00003 0.00007 -0.00005 0.00012 0.00003 0.00002 -0.00005 -0.00018 0.00009 0.00000 0.00002 0.00004 0.00003 0.00003 -0.00007 0.00004 0.00004 -0.00008 0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00035 -0.00024 -0.00040 -0.00047 -0.00036 -0.00051 -0.00027 -0.00028 -0.00037 -0.00027 -0.00028 -0.00038 -0.00031 -0.00032 -0.00042 -0.00063 -0.00060 -0.00070 -0.00060 -0.00056 -0.00066 -0.00048 -0.00044 -0.00054 0.00158 0.00140 0.00152 0.00134 0.00168 0.00150 -0.00017 -0.00011 0.00001 0.00007 0.00020 0.00018 0.00002 0.00000 -0.00003 -0.00002 -0.00008 -0.00007 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="120">-0.00008 -0.00003 0.00005 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00015 0.00001 0.00007 0.00005 0.00007 -0.00002 -0.00003 0.00001 -0.00007 0.00004 -0.00003 -0.00009 -0.00006 -0.00002 0.00019 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00006 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 -0.00035 -0.00031 -0.00029 -0.00046 -0.00042 -0.00041 0.00020 0.00031 0.00038 0.00017 0.00028 0.00035 0.00016 0.00028 0.00035 -0.00004 0.00001 -0.00004 0.00005 0.00009 0.00005 -0.00001 0.00004 -0.00001 -0.00021 0.00003 -0.00037 -0.00013 -0.00025 -0.00001 0.00008 0.00005 -0.00015 -0.00019 -0.00011 -0.00002 0.00013 0.00021 0.00000 0.00007 0.00003 0.00010 0.00006 -0.00004 -0.00003 -0.00013 0.00019 0.00007 0.00012 0.00000 -0.00021 -0.00009 -0.00012 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="120">-0.00018 -0.00001 0.00004 -0.00001 0.00005 0.00007 -0.00002 -0.00011 -0.00004 -0.00003 0.00002 -0.00001 0.00001 -0.00004 -0.00003 -0.00009 0.00001 -0.00005 0.00000 -0.00001 -0.00001 -0.00005 -0.00001 -0.00002 0.00015 0.00001 0.00019 0.00001 0.00007 -0.00007 -0.00010 0.00013 0.00000 -0.00003 -0.00007 -0.00016 -0.00009 0.00004 0.00014 0.00014 0.00005 0.00001 -0.00006 -0.00022 0.00006 0.00006 0.00002 0.00003 0.00006 0.00003 -0.00009 0.00006 0.00003 -0.00007 0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00008 0.00003 -0.00070 -0.00055 -0.00069 -0.00093 -0.00078 -0.00092 -0.00007 0.00003 0.00001 -0.00010 0.00000 -0.00003 -0.00014 -0.00004 -0.00007 -0.00067 -0.00059 -0.00074 -0.00055 -0.00047 -0.00061 -0.00049 -0.00041 -0.00056 0.00137 0.00143 0.00115 0.00121 0.00143 0.00149 -0.00009 -0.00007 -0.00014 -0.00013 0.00009 0.00016 0.00015 0.00022 -0.00003 0.00004 -0.00004 0.00003 0.00002 -0.00006 -0.00005 -0.00013 0.00020 0.00006 0.00012 -0.00001 -0.00019 -0.00006 -0.00011 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="120">2.84925 1.87500 2.83431 1.96349 2.94388 2.90275 2.10480 2.87519 2.08928 2.09874 2.67960 2.68332 2.08533 2.08986 2.08540 2.67228 2.07294 2.66892 2.07429 2.67118 2.07117 2.67375 2.07124 2.07069 1.78551 1.88456 1.78111 1.89717 1.84986 1.91458 1.92864 1.97189 1.89760 1.90099 1.96949 1.88998 1.89148 1.93277 1.90894 1.86798 2.11320 2.10402 2.06592 1.92223 1.92426 1.93058 1.89692 1.89050 1.89858 2.11079 2.08227 2.09012 2.11056 2.08472 2.08786 2.09673 2.09162 2.09483 2.09703 2.09238 2.09376 2.08534 2.09925 2.09859 2.07777 -2.20785 2.93335 -1.21576 0.88041 1.01398 -3.13512 -1.03895 -3.02690 1.11039 -0.91016 1.15917 -0.98673 -3.00728 -0.95335 -3.09924 1.16339 1.10077 -0.99247 -3.09314 -3.12276 1.06719 -1.03349 -1.01217 -3.10541 1.07711 -1.84898 1.28170 0.27289 -2.87962 2.32741 -0.82510 3.12882 -0.01603 -0.00209 3.13624 -3.12920 0.02133 0.00177 -3.13088 0.00077 3.13899 -3.13754 0.00068 -0.00013 -3.13755 3.13250 -0.00492 0.00090 3.13832 -3.13731 0.00011 -0.00122 -3.13864 3.13620 -0.00122</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000032 0.000008 0.002735 0.000870</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.605215e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">2 24 3 18 4 6 12 5 13 14 7 8 15 16 17 9 19 10 20 11 21 11 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.5079 0.9922 1.4998 1.039 1.5578 1.536 1.1138 1.5215 1.1056 1.1106 1.418 1.42 1.1035 1.1059 1.1036 1.4142 1.097 1.4124 1.0977 1.4135 1.096 1.4149 1.0961 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">2 1 1 3 2 2 2 4 4 6 3 3 3 5 5 13 4 4 7 3 3 3 15 15 16 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">24 3 18 18 4 6 12 6 12 12 5 13 14 13 14 14 7 8 8 15 16 17 16 17 17 9 19 19 10 20 20 11 21 21 11 22 22 10 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">102.2935 107.9768 102.0394 108.6992 105.9849 109.7012 110.5088 112.974 108.7247 108.9205 112.8476 108.2967 108.3788 110.7373 109.366 107.0198 121.0748 120.5506 118.3718 110.148 110.2489 110.6109 108.6846 108.3158 108.7775 120.9378 119.3104 119.7515 120.9245 119.45 119.6236 120.133 119.842 120.0247 120.1506 119.8865 119.9624 119.4822 120.2778 120.2396</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">24 24 1 1 1 18 18 18 2 2 2 6 6 6 12 12 12 2 2 2 4 4 4 12 12 12 3 3 13 13 14 14 4 4 8 8 4 4 7 7 5 5 19 19 5 5 20 20 7 7 21 21 8 8 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">3 18 4 6 12 4 6 12 5 13 14 5 13 14 5 13 14 15 16 17 15 16 17 15 16 17 7 8 7 8 7 8 9 19 9 19 10 20 10 20 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">119.0521 -126.5019 168.1086 -69.6268 50.4836 58.1505 -179.5849 -59.4745 -173.4246 63.6186 -52.1486 66.4214 -56.5354 -172.3027 -54.6144 -177.5712 66.6615 63.108 -56.8302 -177.1816 -178.8896 61.1721 -59.1792 -57.965 -177.9033 61.7454 -106.0173 73.3539 15.5694 -165.0593 133.2685 -47.3603 179.2732 -0.9148 -0.1114 179.7006 -179.2949 1.2132 0.093 -179.3988 0.0458 179.8484 -179.7654 0.0372 -0.0089 -179.7653 179.482 -0.2744 0.0405 179.8089 -179.7618 0.0066 -0.0587 -179.8272 179.6975</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="4.0712" y3="0.3344" z3="0.6591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.1730"
                                 y3="0.2684"
                                 z3="-0.4751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="1.8404" y3="0.0748" z3="0.1040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.7699"
                                 y3="0.3179"
                                 z3="-0.9756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.6448"
                                 y3="0.1813"
                                 z3="-0.4659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.7710"
                                 y3="-1.3354"
                                 z3="0.6904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.2680"
                                 y3="-1.0555"
                                 z3="-0.5151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.2945"
                                 y3="1.2954"
                                 z3="0.0413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.5749"
                                 y3="-1.1816"
                                 z3="-0.0445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.6015"
                                 y3="1.1693"
                                 z3="0.5121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.2418"
                                 y3="-0.0692"
                                 z3="0.4693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.6867"
                                 y3="0.7996"
                                 z3="0.9151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.9160"
                                 y3="-0.3733"
                                 z3="-1.8176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.8953"
                                 y3="1.3223"
                                 z3="-1.4038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.5804"
                                 y3="-1.5228"
                                 z3="1.4051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.8359"
                                 y3="-2.0998"
                                 z3="-0.0923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.8407"
                                 y3="-1.4909"
                                 z3="1.2453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.2566"
                                 y3="1.2159"
                                 z3="-0.8416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.7609"
                                 y3="-1.9277"
                                 z3="-0.9174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.8033"
                                 y3="2.2635"
                                 z3="0.0809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.0740"
                                 y3="-2.1456"
                                 z3="-0.0789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.1204"
                                 y3="2.0353"
                                 z3="0.9125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.2594"
                                 y3="-0.1674"
                                 z3="0.8356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.7449"
                                 y3="-0.3031"
                                 z3="0.3679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,11,9,10,7,8,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s5;s5;s7;s8;s9s10;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 1.448285 0.000000 2.313438 1.465831 0.000000 3.683897 2.455166 1.539677 0.000000 4.850744 3.818805 2.551930 1.509911 0.000000 2.842557 2.428203 1.528838 2.551697 3.077905 0.000000 5.640711 4.634306 3.364969 2.500265 1.385811 3.281325 0.000000 5.485976 4.613020 3.364728 2.500268 1.385850 4.091421 2.415991 0.000000 6.853025 5.943591 4.592980 3.781949 2.400075 4.410281 1.394759 2.789680 0.000000 6.726336 5.927144 4.592924 3.782125 2.400271 5.042229 2.789820 1.394920 2.416038 0.000000 7.326588 6.492729 5.097346 4.281509 2.771599 5.174970 2.416137 2.416049 1.395055 1.394883 0.000000 2.442906 2.103311 1.098564 2.155761 2.779451 2.148446 3.770560 3.145933 4.796584 4.322933 5.024307 0.000000 4.073103 2.703356 2.178957 1.099121 2.137936 2.818994 2.632823 3.335623 3.997951 4.492207 4.754965 3.072022 0.000000 3.913802 2.676024 2.173231 1.099045 2.133880 3.495124 3.335204 2.623788 4.489933 3.990200 4.749776 2.505360 1.745485 0.000000 2.495635 2.663592 2.189243 3.511954 4.099575 1.095921 4.326167 4.981672 5.366086 5.907363 6.073441 2.536206 3.804914 4.338672 0.000000 3.389174 2.746406 2.183447 2.786009 3.390703 1.095965 3.302047 4.620026 4.505611 5.544622 5.497433 3.073050 2.608386 3.783587 1.769016 0.000000 3.756525 3.390359 2.180225 2.865164 2.816233 1.094327 2.781222 3.711086 3.664093 4.411688 4.392063 2.463968 3.261297 3.864558 1.747315 1.774924 0.000000 1.921644 1.019347 2.049851 2.647270 4.053698 3.326133 5.073250 4.636631 6.355294 6.012654 6.752714 2.392465 2.992748 2.429635 3.606298 3.684251 4.185510 0.000000 5.563420 4.527036 3.438026 2.718355 2.159910 3.057181 1.086153 3.404733 2.146908 3.875911 3.395854 4.097190 2.457339 3.679957 4.089283 2.730161 2.726387 5.101791 0.000000 5.274134 4.483361 3.432214 2.715973 2.158627 4.466609 3.403957 1.086307 3.875952 2.148658 3.396855 3.006492 3.676004 2.444470 5.247761 5.102329 4.260761 4.293164 4.308661 0.000000 7.599271 6.708903 5.395828 4.652792 3.386037 4.972150 2.154118 3.875764 1.086085 3.400162 2.154093 5.685640 4.699386 5.434798 5.878977 4.910132 4.184138 7.208182 2.470019 4.962034 0.000000 7.394348 6.682384 5.395069 4.652829 3.386133 5.944471 3.875883 2.154148 3.400274 1.086063 2.154086 4.963383 5.435745 4.690358 6.738090 6.532502 5.313676 6.664414 4.961970 2.472364 4.297086 0.000000 8.347566 7.559658 6.148289 5.367478 3.857568 6.144187 3.400233 3.400195 2.154233 2.154078 1.085969 6.024742 5.819504 5.814211 6.996021 6.461258 5.284934 7.824115 4.290824 4.292257 2.480879 2.480952 0.000000 0.972150 1.873000 2.940845 4.241610 5.475284 3.164448 6.123787 6.255895 7.383855 7.493887 7.990768 3.296659 4.409287 4.538752 2.692306 3.449956 4.174144 2.446485 5.882615 6.119831 8.045473 8.223603 9.017460 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8812005 0.5279108 0.4911849</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.89942 -9.89826 -9.89722 -9.89602 -9.89527 -9.86891 -0.98048 -0.79224 -0.77590 -0.70548 -0.67889 -0.65650 -0.61657 -0.54962 -0.53715 -0.51347 -0.46888 -0.45200 -0.44548 -0.41774 -0.40275 -0.39014 -0.37653 -0.36832 -0.35270 -0.34558 -0.32880 -0.31937 -0.30504 -0.29966 -0.29215 -0.28993 -0.23385 -0.22697 -0.21779 -0.18832</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="95">-0.03344 -0.02949 0.04097 0.06930 0.09322 0.10067 0.10625 0.11724 0.12246 0.13596 0.13704 0.14348 0.14798 0.16139 0.16849 0.18147 0.19422 0.20415 0.20910 0.21669 0.21996 0.23945 0.25508 0.27311 0.28346 0.29438 0.29977 0.31444 0.32266 0.32940 0.34652 0.35534 0.36216 0.36579 0.38046 0.38853 0.40336 0.41447 0.41678 0.42997 0.44480 0.45824 0.47284 0.48419 0.50349 0.51586 0.52586 0.54701 0.58153 0.59251 0.61764 0.62749 0.64882 0.66392 0.66948 0.67703 0.72455 0.75608 0.77454 0.78292 0.87118 0.89097 0.91538 0.91654 0.93555 0.94933 0.95643 0.99248 1.00903 1.03984 1.07722 1.08899 1.11316 1.13099 1.15554 1.17939 1.19229 1.25150 1.31997 1.34384 1.37048 1.47625 1.51814 1.66967 22.32488 22.51741 22.56419 22.57110 22.65242 22.66886 22.69151 22.69480 22.80989 31.47198 41.47068</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="136">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="136">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="136">-18.77692 -14.02488 -9.92335 -9.90657 -9.89977 -9.89942 -9.89826 -9.89722 -9.89602 -9.89527 -9.86891 -0.98048 -0.79224 -0.77590 -0.70548 -0.67889 -0.65650 -0.61657 -0.54962 -0.53715 -0.51347 -0.46888 -0.45200 -0.44548 -0.41774 -0.40275 -0.39014 -0.37653 -0.36832 -0.35270 -0.34558 -0.32880 -0.31937 -0.30504 -0.29966 -0.29215 -0.28993 -0.23385 -0.22697 -0.21779 -0.18832 -0.03344 -0.02949 0.04097 0.06930 0.09322 0.10067 0.10625 0.11724 0.12246 0.13596 0.13704 0.14348 0.14798 0.16139 0.16849 0.18147 0.19422 0.20415 0.20910 0.21669 0.21996 0.23945 0.25508 0.27311 0.28346 0.29438 0.29977 0.31444 0.32266 0.32940 0.34652 0.35534 0.36216 0.36579 0.38046 0.38853 0.40336 0.41447 0.41678 0.42997 0.44480 0.45824 0.47284 0.48419 0.50349 0.51586 0.52586 0.54701 0.58153 0.59251 0.61764 0.62749 0.64882 0.66392 0.66948 0.67703 0.72455 0.75608 0.77454 0.78292 0.87118 0.89097 0.91538 0.91654 0.93555 0.94933 0.95643 0.99248 1.00903 1.03984 1.07722 1.08899 1.11316 1.13099 1.15554 1.17939 1.19229 1.25150 1.31997 1.34384 1.37048 1.47625 1.51814 1.66967 22.32488 22.51741 22.56419 22.57110 22.65242 22.66886 22.69151 22.69480 22.80989 31.47198 41.47068</array>
                     <matrix cols="136"
                             dataType="xsd:double"
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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">3   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  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>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="136">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="136">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  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|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="136">1.13247 0.85930 0.96003 0.92874 1.05684 1.26439 1.08164 0.29961 0.47231 0.38371 1.15974 0.83043 0.87759 0.83221 0.88290 1.11982 0.92018 0.14352 0.29400 0.21882 1.17437 0.81409 0.74190 0.51871 0.79146 0.91461 0.89105 -0.01967 0.14957 0.07075 1.17422 0.81412 0.72141 0.69561 0.87077 0.93491 0.89250 0.10990 0.23958 0.15930 1.17435 0.81394 0.75889 0.34737 0.89349 0.92595 0.79089 -0.11191 -0.22520 0.11954 1.17421 0.81428 0.72648 0.68050 0.93770 0.86838 0.92383 0.24960 0.13529 0.22638 1.17434 0.81401 0.75355 0.52124 0.91359 0.92960 0.79934 0.09260 0.16581 0.24138 1.17434 0.81401 0.75228 0.53028 0.91189 0.93258 0.79733 0.10998 0.19061 0.21515 1.17438 0.81410 0.75578 0.50937 0.90951 0.93297 0.78254 0.04949 0.12145 0.19932 1.17438 0.81411 0.75636 0.50463 0.90936 0.92976 0.78530 0.04668 0.08829 0.22564 1.17438 0.81414 0.75502 0.51553 0.92311 0.91202 0.79236 0.16025 -0.01902 0.21811 0.52030 0.24412 0.51480 0.25573 0.51780 0.28310 0.51214 0.24533 0.51347 0.27542 0.51412 0.25081 0.51768 0.21522 0.52092 0.22974 0.52093 0.23713 0.52115 0.24831 0.52110 0.24928 0.52062 0.24663 0.49605 0.14345</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1733 0.0154 -0.5723</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5981</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.5666 -60.5592 -70.2784</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9635 -4.6950 -0.6998</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5681 3.5755 -6.1437 -0.9635 -4.6950 -0.6998</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.4664 8.3555 -3.2569 -7.8600 -14.0685 3.1436 -5.5878 1.6527 -2.9150 -12.5993</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2013.9369 -402.3756 -229.3516 -64.1020 -63.5921 15.4636 12.5810 5.4376 1.2191 -430.5879 -467.2570 -108.0361 -25.7232 -10.2867 -0.1628</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.188871"
                                 y3="0.539109"
                                 z3="0.569866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.173882"
                                 y3="0.324514"
                                 z3="-0.524377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.842693"
                                 y3="0.077602"
                                 z3="0.120957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.788275"
                                 y3="0.168919"
                                 z3="-1.022118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.643531"
                                 y3="0.099038"
                                 z3="-0.51208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.851936"
                                 y3="-1.289998"
                                 z3="0.820236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.427732"
                                 y3="-1.068853"
                                 z3="-0.690153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.222191"
                                 y3="1.203145"
                                 z3="0.167909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.753082"
                                 y3="-1.136141"
                                 z3="-0.201512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.545494"
                                 y3="1.141464"
                                 z3="0.657621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.316943"
                                 y3="-0.030498"
                                 z3="0.475017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.622043"
                                 y3="0.867247"
                                 z3="0.874868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.987039"
                                 y3="-0.645003"
                                 z3="-1.743515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.940219"
                                 y3="1.126974"
                                 z3="-1.562966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.599397"
                                 y3="-1.296782"
                                 z3="1.632011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.106376"
                                 y3="-2.087639"
                                 z3="0.097673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.862818"
                                 y3="-1.509305"
                                 z3="1.257728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.152805"
                                 y3="1.255151"
                                 z3="-0.985984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.997709"
                                 y3="-1.929161"
                                 z3="-1.217649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.634406"
                                 y3="2.119699"
                                 z3="0.306852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.344016"
                                 y3="-2.046974"
                                 z3="-0.351334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.976567"
                                 y3="2.005228"
                                 z3="1.176698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.34473"
                                 y3="-0.078918"
                                 z3="0.851874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.828546"
                                 y3="-0.203018"
                                 z3="0.413179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,11,9,10,7,8,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s5;s5;s7;s8;s9s10;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 1.507853 0.000000 2.432912 1.499829 0.000000 3.772997 2.441941 1.557805 0.000000 4.971557 3.824087 2.565640 1.521543 0.000000 2.978185 2.482373 1.536035 2.579550 3.151482 0.000000 5.976573 4.810801 3.559205 2.559877 1.417974 3.617513 0.000000 5.466453 4.536156 3.265359 2.554949 1.419959 4.011427 2.437313 0.000000 7.182770 6.112827 4.764273 3.862355 2.464208 4.719515 1.414160 2.819992 0.000000 6.761820 5.897101 4.547087 3.857640 2.464206 5.027508 2.819821 1.412358 2.443089 0.000000 7.527994 6.576901 5.172899 4.374242 2.852765 5.331306 2.450494 2.450342 1.413534 1.414910 0.000000 2.605630 2.158854 1.113826 2.186638 2.765247 2.170147 3.936864 2.949963 4.930909 4.182195 5.035812 0.000000 4.123783 2.684874 2.174985 1.105617 2.174578 2.781525 2.668397 3.456862 4.075229 4.629872 4.880959 3.089670 0.000000 3.930432 2.590726 2.179734 1.110619 2.160852 3.514631 3.345243 2.770875 4.540453 4.132967 4.859686 2.544676 1.781767 0.000000 2.650485 2.758376 2.178259 3.531691 4.130620 1.103505 4.654263 4.795598 5.660092 5.776191 6.159967 2.492289 3.797195 4.339970 0.000000 3.385197 2.710166 2.181362 2.843128 3.565859 1.105925 3.761451 4.681192 4.960765 5.690391 5.812625 3.093536 2.593084 3.801498 1.795193 0.000000 3.966331 3.446709 2.184188 2.831905 2.826318 1.103561 3.038890 3.590593 3.917060 4.359277 4.502212 2.524084 3.125685 3.861641 1.789123 1.796283 0.000000 2.001705 1.039043 2.080465 2.602346 3.996667 3.381194 5.144884 4.524904 6.419748 5.931692 6.756112 2.440589 2.979090 2.290168 3.697637 3.666548 4.233261 0.000000 6.015662 4.791853 3.726507 2.762230 2.176434 3.561177 1.096951 3.432420 2.177785 3.916761 3.442221 4.365962 2.421740 3.635213 4.632455 3.374986 3.124953 5.236438 0.000000 5.082465 4.291467 3.215702 2.756035 2.180322 4.251058 3.433694 1.097665 3.917616 2.175371 3.442038 2.642507 3.804822 2.638403 4.887317 5.025668 4.039247 4.094122 4.341586 0.000000 8.017532 6.938076 5.624841 4.736662 3.453089 5.379917 2.177995 3.915996 1.096023 3.438279 2.179396 5.887104 4.760434 5.467785 6.310357 5.469007 4.536036 7.315428 2.503904 5.013617 0.000000 7.339022 6.598975 5.296753 4.730841 3.453778 5.856621 3.915865 2.176884 3.437674 1.096062 2.179998 4.746926 5.591202 4.859866 6.496303 6.614542 5.205707 6.542859 5.012803 2.501090 4.346290 0.000000 8.560598 7.654172 6.232411 5.470010 3.948532 6.313983 3.444807 3.444088 2.181900 2.182731 1.095770 6.041368 5.956866 5.934333 7.093145 6.798570 5.415652 7.833932 4.348433 4.347122 2.514435 2.514169 0.000000 0.992214 1.973629 3.013214 4.303743 5.557965 3.194907 6.411554 6.216822 7.663527 7.499591 8.147550 3.411787 4.427624 4.559947 2.766040 3.325891 4.259888 2.625266 6.291615 5.937186 8.412813 8.147337 9.184599 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8077710 0.5019542 0.4745919</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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4278 NPrTT= 21591 LenC2= 4044 LenP2D= 14202.</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= 136 RedAO= T EigKep= 1.11D-03 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24.</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">-479.810748865423</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.885592611274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074843745851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.019538570953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133945959679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.021640317998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002101747046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.026450370719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004810052721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.026522150080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071779361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.026527984000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005833919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.026529250324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001266324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.026606785331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077535007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.026606978494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.026606969552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.026607018087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.026607021586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.026607021637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.026607021655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-480.026607022</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.783267670044e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.303576673683e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.526881339193e+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=44759912.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75718 IEndB=       75718 NGot=   402653184 MDV=   359178881</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   359178881 LenY=   359159944</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=   9316 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">-6.81726477e-02 6.05019743e-03 -2.25142738e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019453625 0.004130028 0.022132352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009543331 0.000696361 -0.019943148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011947839 -0.011168395 0.001262067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000842859 0.000429373 -0.008205543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033651363 0.004019770 -0.011682944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002812721 -0.004621078 0.005584575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009335006 -0.014855777 -0.000897461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007817820 0.012373466 0.007077034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005762289 -0.011508604 -0.000193598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006259377 0.010500862 0.005370005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012612845 -0.001136620 0.004717614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002841423 0.006364760 0.008050100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004578047 -0.005377065 -0.001700205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002917799 0.007430343 -0.000580626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005690178 0.003028821 0.001887437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000270087 -0.003093869 -0.006107711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006655265 0.000011475 0.001210809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005080776 0.013396155 -0.012835894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004788220 -0.003494016 -0.003015803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004689068 0.005192116 -0.001085221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003462511 -0.005955275 -0.000205577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003712853 0.005333681 0.002466470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006487283 -0.000558465 0.002182216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017450094 -0.011138047 0.004513052</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033651363</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008804452</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-480.038431400750</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.038465755280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034354530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.038465838175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.038465990377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.038466026550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.038466030944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.038466031015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.038466031027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.038466031032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-480.038466031</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.775517106720e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.281450876989e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.420957182714e+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=44759912.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75718 IEndB=       75718 NGot=   402653184 MDV=   359178881</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   359178881 LenY=   359159944</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=   9316 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="136">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136</array>
                     <array dataType="xsd:string" dictRef="x:label" size="136">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="136">-18.778636 -14.030247 -9.930745 -9.916498 -9.906841 -9.906604 -9.905588 -9.904625 -9.904354 -9.904263 -9.876553 -0.948503 -0.784871 -0.769671 -0.701254 -0.673585 -0.655767 -0.615797 -0.546862 -0.535276 -0.508974 -0.463373 -0.441118 -0.440351 -0.412811 -0.404031 -0.390170 -0.372441 -0.367214 -0.348921 -0.341696 -0.327918 -0.322625 -0.305336 -0.301446 -0.296378 -0.291725 -0.231150 -0.225978 -0.216818 -0.191474 -0.039268 -0.036691 0.013292 0.062586 0.085070 0.093747 0.099629 0.112272 0.115382 0.125750 0.131805 0.138280 0.140681 0.156580 0.160677 0.175240 0.178634 0.194259 0.203991 0.210882 0.213979 0.228330 0.246936 0.264551 0.277559 0.282603 0.291523 0.297566 0.317958 0.328579 0.338960 0.351031 0.354987 0.361450 0.370374 0.381716 0.400967 0.407404 0.410075 0.420934 0.433805 0.446621 0.457749 0.481734 0.491210 0.503096 0.511583 0.526547 0.556887 0.582154 0.612615 0.615852 0.636572 0.640349 0.662091 0.673428 0.716918 0.731645 0.764470 0.791058 0.851253 0.883930 0.897664 0.910771 0.925629 0.942372 0.951726 0.970853 1.007646 1.035943 1.058544 1.085115 1.098935 1.129455 1.149588 1.152940 1.188358 1.237885 1.280769 1.344177 1.357962 1.445982 1.490365 1.633302 22.319727 22.511775 22.553199 22.560152 22.638859 22.652452 22.672485 22.683191 22.776854 31.462005 41.454312</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="136">29.119687 22.049817 15.959600 15.955951 15.955956 15.955883 15.956322 15.954829 15.956270 15.955199 15.956275 2.444736 1.643090 1.739291 1.650137 1.602555 1.605536 1.474415 1.422521 1.532818 1.385669 1.088623 1.220048 1.627688 1.170888 1.366296 1.230207 1.193504 1.566178 1.506070 1.411724 1.119384 1.092032 1.326363 1.257937 1.407955 1.327798 2.168257 1.135505 1.375670 1.907168 1.385644 1.425665 2.672850 1.335898 1.421259 1.247331 1.562428 1.237514 1.166539 1.172556 1.122149 1.303681 1.139735 1.218439 1.233173 1.142027 1.258802 1.784638 1.240669 1.197000 1.205963 1.162394 1.179231 1.227929 1.179634 1.174320 1.273436 1.596237 1.712921 1.388950 1.614626 1.693130 1.819014 1.645088 1.643091 1.675104 1.599006 2.103492 1.881781 1.754587 2.241424 2.205249 2.236004 2.102572 2.009746 1.834063 1.822896 2.235099 2.086251 2.188854 2.114262 2.662490 2.822913 2.097340 1.846075 2.178031 2.513765 2.675283 2.404903 2.392322 2.687046 3.031196 2.819866 2.974304 2.962167 2.938096 2.814535 2.925156 3.125031 3.047677 2.798476 2.702057 2.659829 2.632544 2.666290 2.552261 2.730101 2.685419 2.803246 2.821444 2.804385 3.874624 2.922055 4.494022 57.408865 57.416440 57.406617 57.408172 57.397680 57.376874 57.394384 57.393475 57.381758 80.070271 105.852044</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.775517106720D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1001.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-29T19:15:23.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.439042 -0.279227 -0.046845 -0.612324 0.512685 -0.736651 -0.405459 -0.428453 -0.248921 -0.234508 -0.245907 0.235582 0.229468 0.199102 0.242532 0.211107 0.235075 0.267098 0.249332 0.241938 0.230541 0.229624 0.232752 0.360502</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="36">-9.90660 -9.90559 -9.90463 -9.90435 -9.90426 -9.87655 -0.94850 -0.78487 -0.76967 -0.70125 -0.67358 -0.65577 -0.61580 -0.54686 -0.53528 -0.50897 -0.46337 -0.44112 -0.44035 -0.41281 -0.40403 -0.39017 -0.37244 -0.36721 -0.34892 -0.34170 -0.32792 -0.32263 -0.30534 -0.30145 -0.29638 -0.29172 -0.23115 -0.22598 -0.21682 -0.19147</array>
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.451515 -0.287424 -0.047237 -0.600295 0.499829 -0.707347 -0.422007 -0.391852 -0.227557 -0.231010 -0.242150 0.231386 0.229617 0.199639 0.233307 0.210984 0.230911 0.269174 0.234936 0.230562 0.224889 0.224535 0.228252 0.360375</array>
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               <property>
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                            dictRef="x:d"
                            size="3">-2.04792168e-01 -1.18849467e-01 -1.68886988e-01</array>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7392</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-63.4358 -61.9042 -69.3455</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.1408 -3.8799 0.0312</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.4594 2.9910 -4.4504 -2.1408 -3.8799 0.0312</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.9527 7.0197 -0.7078 -9.3002 -23.6089 8.3971 -3.3548 2.0979 -3.5050 -15.9920</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2153.0292 -393.0752 -264.0040 -114.4420 -44.3821 -10.8781 1.1744 1.7366 -14.9836 -460.1171 -478.6344 -106.3413 -28.1207 -13.2493 -9.4010</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">-480.038466</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.293E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.816E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.0850315,2.2237069,-3.3087384,-1.5916457,-2.8845918,0.0232187</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H13N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2047922 -0.1188495 -0.168887</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.18887104"
                        y3="0.53910898"
                        z3="0.56986649">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000017682 -0.000016976 -0.000036371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000046078 0.000029862 0.000035298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017892 0.000007427 0.000004909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000060348 0.000021482 -0.000037373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000049846 -0.000009298 0.000000994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005328 -0.000032328 -0.000000789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000050083 -0.000004776 0.000020500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000034629 -0.000006032 0.000015045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000024759 0.000008837 -0.000009397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007455 -0.000013141 -0.000013653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007735 0.000000654 0.000013183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000009185 -0.000003722 -0.000006996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003158 0.000001143 0.000018403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010695 -0.000001905 0.000009952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007520 0.000012693 -0.000006201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000687 0.000009252 0.000002571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009048 0.000002717 -0.000001190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000014771 -0.000006152 -0.000017635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007852 0.000002392 -0.000001042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000860 -0.000001367 -0.000007751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004504 -0.000001314 0.000005271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003646 -0.000004728 0.000001320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005923 -0.000005070 0.000004747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003505 0.000010351 0.000006205</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.17388237"
                        y3="0.32451434"
                        z3="-0.52437668"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.84269316"
                        y3="0.07760177"
                        z3="0.12095703"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.78827538"
                        y3="0.1689187"
                        z3="-1.02211804"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.64353132"
                        y3="0.09903839"
                        z3="-0.51207965"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.85193566"
                        y3="-1.28999764"
                        z3="0.82023615"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.42773181"
                        y3="-1.0688534"
                        z3="-0.69015276"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.22219099"
                        y3="1.20314516"
                        z3="0.1679089"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.75308153"
                        y3="-1.13614075"
                        z3="-0.20151157"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.54549438"
                        y3="1.14146369"
                        z3="0.6576207"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.31694282"
                        y3="-0.03049753"
                        z3="0.47501694"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.62204266"
                        y3="0.86724661"
                        z3="0.87486819"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.98703922"
                        y3="-0.64500342"
                        z3="-1.74351505"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.94021921"
                        y3="1.12697406"
                        z3="-1.56296608"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.59939703"
                        y3="-1.29678167"
                        z3="1.63201072"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.10637616"
                        y3="-2.08763941"
                        z3="0.09767286"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.86281835"
                        y3="-1.50930511"
                        z3="1.25772756"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.1528046"
                        y3="1.25515095"
                        z3="-0.98598414"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.99770928"
                        y3="-1.92916137"
                        z3="-1.21764914"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.63440636"
                        y3="2.11969924"
                        z3="0.30685211"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.34401606"
                        y3="-2.04697379"
                        z3="-0.35133444"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.97656654"
                        y3="2.00522798"
                        z3="1.17669773"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.34472997"
                        y3="-0.07891754"
                        z3="0.85187357"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.82854622"
                        y3="-0.20301824"
                        z3="0.4131786"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1024</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,11,9,10,7,8,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s5;s5;s7;s8;s9s10;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000065546</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-May-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H13NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.18887"
                        y3="0.53911"
                        z3="0.56987"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.17388"
                        y3="0.32451"
                        z3="-0.52438"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.84269"
                        y3="0.0776"
                        z3="0.12096"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.78828"
                        y3="0.16892"
                        z3="-1.02212"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.64353"
                        y3="0.09904"
                        z3="-0.51208"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.85194"
                        y3="-1.2900"
                        z3="0.82024"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.42773"
                        y3="-1.06885"
                        z3="-0.69015"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.22219"
                        y3="1.20315"
                        z3="0.16791"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.75308"
                        y3="-1.13614"
                        z3="-0.20151"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.54549"
                        y3="1.14146"
                        z3="0.65762"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.31694"
                        y3="-0.0305"
                        z3="0.47502"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.62204"
                        y3="0.86725"
                        z3="0.87487"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.98704"
                        y3="-0.6450"
                        z3="-1.74352"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.94022"
                        y3="1.12697"
                        z3="-1.56297"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.5994"
                        y3="-1.29678"
                        z3="1.63201"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.10638"
                        y3="-2.08764"
                        z3="0.09767"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.86282"
                        y3="-1.50931"
                        z3="1.25773"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.1528"
                        y3="1.25515"
                        z3="-0.98598"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.99771"
                        y3="-1.92916"
                        z3="-1.21765"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.63441"
                        y3="2.1197"
                        z3="0.30685"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.34402"
                        y3="-2.04697"
                        z3="-0.35133"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.97657"
                        y3="2.00523"
                        z3="1.1767"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.34473"
                        y3="-0.07892"
                        z3="0.85187"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.82855"
                        y3="-0.20302"
                        z3="0.41318"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1024</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/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,11,9,10,7,8,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s5;s5;s7;s8;s9s10;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1166.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=000065546-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000065546</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000489 0.000088 0.025217 0.010761</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 YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.593848e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">581.7649735789</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">136</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.188871"
                                 y3="0.539109"
                                 z3="0.569866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.173882"
                                 y3="0.324514"
                                 z3="-0.524377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.842693"
                                 y3="0.077602"
                                 z3="0.120957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.788275"
                                 y3="0.168919"
                                 z3="-1.022118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.643531"
                                 y3="0.099038"
                                 z3="-0.51208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.851936"
                                 y3="-1.289998"
                                 z3="0.820236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.427732"
                                 y3="-1.068853"
                                 z3="-0.690153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.222191"
                                 y3="1.203145"
                                 z3="0.167909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.753082"
                                 y3="-1.136141"
                                 z3="-0.201512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.545494"
                                 y3="1.141464"
                                 z3="0.657621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.316943"
                                 y3="-0.030498"
                                 z3="0.475017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.622043"
                                 y3="0.867247"
                                 z3="0.874868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.987039"
                                 y3="-0.645003"
                                 z3="-1.743515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.940219"
                                 y3="1.126974"
                                 z3="-1.562966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.599397"
                                 y3="-1.296782"
                                 z3="1.632011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.106376"
                                 y3="-2.087639"
                                 z3="0.097673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.862818"
                                 y3="-1.509305"
                                 z3="1.257728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.152805"
                                 y3="1.255151"
                                 z3="-0.985984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.997709"
                                 y3="-1.929161"
                                 z3="-1.217649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.634406"
                                 y3="2.119699"
                                 z3="0.306852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.344016"
                                 y3="-2.046974"
                                 z3="-0.351334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.976567"
                                 y3="2.005228"
                                 z3="1.176698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.34473"
                                 y3="-0.078918"
                                 z3="0.851874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.828546"
                                 y3="-0.203018"
                                 z3="0.413179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,11,9,10,7,8,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s5;s5;s7;s8;s9s10;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 1.507853 0.000000 2.432912 1.499829 0.000000 3.772997 2.441941 1.557805 0.000000 4.971557 3.824086 2.565639 1.521542 0.000000 2.978184 2.482373 1.536036 2.579551 3.151483 0.000000 5.976573 4.810801 3.559205 2.559876 1.417974 3.617513 0.000000 5.466453 4.536156 3.265358 2.554948 1.419959 4.011427 2.437313 0.000000 7.182771 6.112827 4.764274 3.862355 2.464209 4.719516 1.414161 2.819993 0.000000 6.761820 5.897100 4.547087 3.857640 2.464207 5.027508 2.819821 1.412357 2.443090 0.000000 7.527994 6.576901 5.172899 4.374242 2.852766 5.331306 2.450494 2.450342 1.413534 1.414911 0.000000 2.605630 2.158854 1.113826 2.186638 2.765248 2.170148 3.936864 2.949964 4.930910 4.182195 5.035813 0.000000 4.123782 2.684873 2.174985 1.105617 2.174578 2.781526 2.668396 3.456861 4.075229 4.629871 4.880959 3.089670 0.000000 3.930432 2.590726 2.179733 1.110618 2.160851 3.514631 3.345243 2.770875 4.540454 4.132966 4.859686 2.544676 1.781767 0.000000 2.650486 2.758377 2.178260 3.531691 4.130620 1.103505 4.654263 4.795598 5.660092 5.776191 6.159967 2.492290 3.797195 4.339970 0.000000 3.385197 2.710166 2.181362 2.843128 3.565858 1.105924 3.761451 4.681191 4.960765 5.690390 5.812625 3.093535 2.593084 3.801497 1.795193 0.000000 3.966331 3.446710 2.184188 2.831906 2.826318 1.103562 3.038891 3.590592 3.917061 4.359277 4.502212 2.524085 3.125685 3.861641 1.789123 1.796283 0.000000 2.001704 1.039043 2.080465 2.602347 3.996667 3.381194 5.144884 4.524905 6.419749 5.931692 6.756113 2.440588 2.979091 2.290169 3.697637 3.666548 4.233261 0.000000 6.015661 4.791852 3.726506 2.762229 2.176433 3.561177 1.096951 3.432420 2.177785 3.916761 3.442221 4.365962 2.421739 3.635212 4.632455 3.374986 3.124953 5.236438 0.000000 5.082464 4.291467 3.215702 2.756034 2.180322 4.251058 3.433693 1.097665 3.917616 2.175371 3.442039 2.642506 3.804821 2.638402 4.887317 5.025668 4.039247 4.094122 4.341585 0.000000 8.017532 6.938076 5.624841 4.736661 3.453089 5.379917 2.177995 3.915996 1.096023 3.438279 2.179395 5.887104 4.760434 5.467785 6.310357 5.469007 4.536036 7.315428 2.503905 5.013617 0.000000 7.339023 6.598976 5.296754 4.730841 3.453779 5.856622 3.915865 2.176885 3.437675 1.096063 2.179998 4.746927 5.591202 4.859866 6.496303 6.614542 5.205707 6.542859 5.012803 2.501091 4.346291 0.000000 8.560598 7.654172 6.232411 5.470010 3.948533 6.313983 3.444807 3.444088 2.181900 2.182731 1.095770 6.041369 5.956866 5.934333 7.093145 6.798570 5.415651 7.833932 4.348434 4.347122 2.514435 2.514169 0.000000 0.992213 1.973630 3.013214 4.303743 5.557964 3.194907 6.411554 6.216822 7.663527 7.499590 8.147550 3.411786 4.427624 4.559947 2.766040 3.325891 4.259888 2.625266 6.291615 5.937185 8.412813 8.147337 9.184598 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H13NO</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="4.009128"
                                 y3="-0.522413"
                                 z3="-0.475282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.985774"
                                 y3="-0.163137"
                                 z3="0.572233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.649982"
                                 y3="-0.059728"
                                 z3="-0.101899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.595501"
                                 y3="0.004462"
                                 z3="1.042962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.836352"
                                 y3="-0.047871"
                                 z3="0.530957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.623428"
                                 y3="1.177724"
                                 z3="-1.011522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.65284"
                                 y3="1.111394"
                                 z3="0.52082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.382652"
                                 y3="-1.262282"
                                 z3="0.037958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.978262"
                                 y3="1.062869"
                                 z3="0.030156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.705871"
                                 y3="-1.316454"
                                 z3="-0.452869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.509735"
                                 y3="-0.152094"
                                 z3="-0.45921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.453099"
                                 y3="-0.965857"
                                 z3="-0.718967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.769924"
                                 y3="0.928726"
                                 z3="1.624083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.77233"
                                 y3="-0.849876"
                                 z3="1.730212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.372531"
                                 y3="1.074809"
                                 z3="-1.815248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.85395"
                                 y3="2.087646"
                                 z3="-0.426741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.629795"
                                 y3="1.296665"
                                 z3="-1.476706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.989099"
                                 y3="-1.007902"
                                 z3="1.177189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.248017"
                                 y3="2.056698"
                                 z3="0.902685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.76952"
                                 y3="-2.172699"
                                 z3="0.046761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.594413"
                                 y3="1.969299"
                                 z3="0.033014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.11167"
                                 y3="-2.263846"
                                 z3="-0.825867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.53748"
                                 y3="-0.193102"
                                 z3="-0.83706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.627738"
                                 y3="0.252586"
                                 z3="-0.440852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,11,9,10,7,8,4,3,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s5;s5;s7;s8;s9s10;s3;s4;s4;s6;s6;s6;s2;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8077707 0.5019542 0.4745919</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= 4278 NPrTT= 21591 LenC2= 4044 LenP2D= 14202.</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= 136 RedAO= T EigKep= 1.11D-03 NBF= 136</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136</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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24.</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">-479.839216930025</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-479.905317418723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066100488698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.025965064523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120647645800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.031183101330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005218036807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.038321790183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007138688853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.038394405830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072615646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.038402137276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007731446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.038404761803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002624527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.038497543177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092781373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.038497764544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000221368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.038497761572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.038497810147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.038497814547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.038497814711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.038497814730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-480.038497814733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-480.038497815</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">4.775516086278e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.281450719591e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.420956395698e+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=44760140.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       75946 IEndB=       75946 NGot=   402653184 MDV=   359178653</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   359178653 LenY=   359159716</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=   9316 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 402652804 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=44691277.</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= 9316 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 5.19D-15 1.33D-09 XBig12= 2.06D+02 7.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 5.19D-15 1.33D-09 XBig12= 4.17D+01 1.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 5.19D-15 1.33D-09 XBig12= 1.81D-01 5.73D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 5.19D-15 1.33D-09 XBig12= 2.60D-05 7.95D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 5.19D-15 1.33D-09 XBig12= 7.14D-09 8.90D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.19D-15 1.33D-09 XBig12= 3.89D-13 5.23D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.19D-15 1.33D-09 XBig12= 1.88D-16 1.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 331 with 75 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 105.26 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">141.170 -1.826 102.188 10.473 5.637 72.415</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">228.123 -8.727 202.329 27.686 21.387 121.812</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">PT758.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-29T19:18:45.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-18.77864 -14.03025 -9.93074 -9.91650 -9.90684 -9.90661 -9.90559 -9.90463 -9.90436 -9.90427 -9.87654 -0.94851 -0.78487 -0.76967 -0.70126 -0.67359 -0.65576 -0.61580 -0.54686 -0.53528 -0.50897 -0.46338 -0.44112 -0.44035 -0.41282 -0.40403 -0.39017 -0.37244 -0.36721 -0.34892 -0.34169 -0.32791 -0.32262 -0.30534 -0.30145 -0.29638 -0.29173 -0.23115 -0.22598 -0.21682 -0.19147</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="95">-0.03927 -0.03670 0.01329 0.06259 0.08507 0.09375 0.09963 0.11227 0.11539 0.12575 0.13180 0.13828 0.14068 0.15657 0.16068 0.17524 0.17863 0.19426 0.20399 0.21090 0.21399 0.22832 0.24692 0.26454 0.27757 0.28261 0.29153 0.29756 0.31797 0.32856 0.33897 0.35102 0.35499 0.36145 0.37038 0.38173 0.40098 0.40741 0.41007 0.42093 0.43383 0.44662 0.45775 0.48174 0.49121 0.50312 0.51158 0.52657 0.55686 0.58216 0.61264 0.61585 0.63657 0.64036 0.66211 0.67346 0.71691 0.73162 0.76448 0.79105 0.85125 0.88393 0.89767 0.91077 0.92563 0.94237 0.95171 0.97086 1.00764 1.03598 1.05853 1.08512 1.09893 1.12946 1.14958 1.15294 1.18834 1.23789 1.28077 1.34417 1.35796 1.44598 1.49037 1.63331 22.31972 22.51177 22.55319 22.56015 22.63886 22.65245 22.67248 22.68319 22.77685 31.46200 41.45431</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.451509 -0.287417 -0.047266 -0.600495 0.499719 -0.707140 -0.422018 -0.391793 -0.227475 -0.231034 -0.242187 0.231400 0.229706 0.199677 0.233268 0.210942 0.230871 0.269163 0.234980 0.230548 0.224862 0.224557 0.228261 0.360379</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.091130 -0.018254 0.184133 -0.171112 0.499719 -0.032058 -0.187038 -0.161245 -0.002613 -0.006477 -0.013925</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.08508450e-01 1.38495062e-01 1.48143058e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.41169691e+02 -1.82559220e+00 1.02187826e+02 1.04732984e+01 5.63705900e+00 7.24147097e+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">-5.2131 -0.0005 -0.0004 0.0006 7.9547 17.0800 35.0511 49.3979 78.4963</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">34.9161 49.3172 78.4721 120.7184 215.1264 222.1214 250.9913 292.8501 345.2766 349.9521 402.9212 427.7358 461.8137 528.6368 580.6824 617.7223 704.7645 752.5527 767.1134 831.1886 848.8430 853.1562 896.4620 916.0510 923.0576 974.0172 978.9912 990.2884 994.2066 1026.8958 1049.7144 1090.7883 1107.0362 1153.3292 1171.9601 1187.4794 1210.7588 1218.1371 1250.8780 1277.5143 1314.3545 1331.2663 1358.1313 1381.7782 1383.0328 1435.1193 1441.4842 1466.4571 1470.4512 1483.3981 1486.0833 1593.0154 1614.5354 2929.8467 2961.7312 2987.3306 3045.4084 3087.3064 3098.3188 3113.7557 3119.0255 3132.7875 3144.3601 3162.7274 3326.6429 3554.5160</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">3.3971 3.7353 4.2783 3.0729 1.3592 2.5857 3.4419 4.1946 1.2582 1.8180 2.8184 2.9454 2.4438 3.1840 4.6559 6.3250 1.8215 1.7842 4.0509 3.0903 2.1817 1.3414 1.4148 1.9023 1.9772 1.3998 1.6704 6.0128 1.3136 2.1804 1.5702 1.6514 1.4975 2.0494 1.0535 1.1184 1.4450 2.3299 1.2410 1.2966 1.4136 1.2950 1.3096 2.3351 1.9263 1.3747 1.7731 1.0519 1.1107 1.8656 1.1808 6.0455 6.1896 1.0830 1.0644 1.0363 1.0960 1.0989 1.0994 1.0871 1.0865 1.0910 1.0959 1.1015 1.0752 1.0682</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0024 0.0054 0.0155 0.0264 0.0371 0.0752 0.1277 0.2120 0.0884 0.1312 0.2696 0.3175 0.3071 0.5242 0.9250 1.4220 0.5331 0.5953 1.4045 1.2579 0.9262 0.5753 0.6699 0.9405 0.9926 0.7825 0.9433 3.4742 0.7650 1.3547 1.0194 1.1577 1.0813 1.6061 0.8525 0.9292 1.2481 2.0370 1.1440 1.2467 1.4388 1.3522 1.4233 2.6269 2.1709 1.6681 2.1707 1.3328 1.4150 2.4187 1.5364 9.0390 9.5062 5.4771 5.5013 5.4486 5.9890 6.1713 6.2184 6.2102 6.2276 6.3087 6.3839 6.4918 7.0105 7.9515</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.0362 0.0713 0.2126 0.0240 3.7216 0.5771 0.7413 16.5352 80.2303 32.3797 0.0040 11.0500 15.0831 23.3232 10.1329 0.1504 50.0886 43.4739 24.4249 14.9289 11.1733 1.9000 2.6730 25.9170 10.1075 1.3348 40.4278 0.7466 0.9741 5.6871 6.3952 12.3091 11.4949 4.8086 0.1730 0.2520 20.5288 1.9211 32.8982 24.6228 5.2545 2.9047 1.6091 12.6260 13.5899 3.8712 8.4142 8.0894 4.2460 23.4400 8.3651 1.3674 9.2959 40.8701 38.7532 17.7541 19.0141 29.8310 24.3890 9.6072 5.0219 11.8805 44.8934 22.0813 6.5912 19.7136</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4752">-0.01 0.09 -0.08 0.00 -0.06 -0.03 -0.01 0.03 0.00 0.00 -0.11 0.02 0.00 -0.07 0.02 -0.01 0.14 0.15 0.09 0.00 -0.14 -0.09 -0.08 0.15 0.10 0.04 -0.17 -0.08 -0.04 0.13 0.01 0.03 -0.04 -0.02 0.10 -0.11 0.00 -0.18 0.12 0.01 -0.19 -0.09 0.00 0.24 0.15 -0.02 0.07 0.26 -0.01 0.19 0.15 0.00 -0.14 -0.14 0.16 0.01 -0.24 -0.16 -0.13 0.28 0.17 0.09 -0.29 -0.15 -0.05 0.24 0.02 0.06 -0.06 -0.01 0.08 0.02 0.10 0.20 0.07 0.02 0.11 0.02 0.01 -0.12 0.00 0.01 -0.16 -0.01 0.00 -0.08 0.00 -0.13 -0.19 -0.11 0.08 -0.02 0.02 -0.08 -0.03 -0.02 0.07 0.07 0.02 -0.08 0.06 -0.02 -0.01 0.11 0.00 0.13 -0.19 0.07 0.03 -0.19 0.04 -0.01 -0.20 -0.05 -0.07 -0.15 -0.05 -0.31 -0.11 -0.17 -0.12 -0.39 -0.18 0.13 0.15 0.08 0.14 -0.06 0.03 -0.14 -0.07 -0.03 0.13 0.11 0.04 -0.14 0.09 -0.03 -0.01 0.19 0.00 -0.03 0.30 0.04 0.14 0.07 0.14 0.00 -0.08 0.04 0.07 0.00 -0.09 -0.01 -0.01 -0.16 -0.01 0.00 -0.16 0.20 0.06 -0.02 -0.02 0.00 -0.09 -0.07 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