<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220878</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Dec-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.07943"
                        y3="1.24745"
                        z3="-0.57689"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.47236"
                        y3="-1.36118"
                        z3="0.20595"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.59607"
                        y3="0.01742"
                        z3="0.02199"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.90221"
                        y3="-0.13438"
                        z3="-0.41753"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.43508"
                        y3="-1.15381"
                        z3="-0.48877"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.7854"
                        y3="0.26074"
                        z3="1.5163"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.7046"
                        y3="1.13573"
                        z3="-0.11051"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.91191"
                        y3="-0.29868"
                        z3="-1.52823"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.38106"
                        y3="-1.26448"
                        z3="-1.57564"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.0749"
                        y3="-2.10164"
                        z3="-0.06149"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.48904"
                        y3="-1.03953"
                        z3="-0.21449"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.52319"
                        y3="-0.62119"
                        z3="2.1075"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.83227"
                        y3="0.51514"
                        z3="1.73159"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.18577"
                        y3="1.11131"
                        z3="1.86134"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.90576"
                        y3="1.25498"
                        z3="0.95859"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.13813"
                        y3="2.02757"
                        z3="-0.42299"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.66253"
                        y3="1.14919"
                        z3="-0.63689"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.52278"
                        y3="-1.26431"
                        z3="1.21631"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.42262"
                        y3="-1.51267"
                        z3="-0.12096"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.25738"
                        y3="1.13775"
                        z3="-1.52538"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
               </bondArray>
               <formula concise="C5H13NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">90.0596</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/C5H13NO/c1-4(6)5(2,3)7/h4,7H,6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,6,4,3,2,1/E:(2,3)/rA:20ONCCCCCHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29836.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=000220878.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000220878</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 14 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="20">15.9949146 14.0030740 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="20">0 2 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="20">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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">3 20 4 18 19 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.451 0.9713 1.4896 1.0162 1.0163 1.5688 1.5286 1.5258 1.5334 1.1228 1.0938 1.1003 1.095 1.0937 1.0986 1.0964 1.0944 1.1018 1.0931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">3 4 4 18 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 9 9 10 3 3 3 12 12 13 4 4 4 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">20 18 19 19 4 5 6 5 6 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">111.6152 110.8932 110.2442 106.7162 106.5317 109.1951 103.1624 110.8824 114.1002 112.4161 109.1464 113.4582 106.8714 111.3164 107.431 108.3455 112.484 110.5242 111.3842 106.412 107.8772 107.921 111.7823 110.3093 111.3498 108.0145 108.9265 106.2499 112.4605 110.1605 111.8604 106.4612 107.9387 107.6992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">20 20 20 18 18 18 19 19 19 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 2 2 2 3 3 3 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">4 5 6 3 7 8 3 7 8 2 7 8 2 7 8 2 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">76.0823 -43.7223 -163.4637 -66.1149 58.6446 177.9944 175.9203 -59.3202 60.0296 178.0976 52.0957 -66.3704 -63.1965 170.8016 52.3354 64.9571 -61.0448 -179.5109 60.2017 178.9822 -61.0544 -56.8825 61.8981 -178.1385 174.0573 -67.1621 52.8012 176.1056 55.9065 -61.8055 -68.7603 171.0406 53.3286 58.6074 -61.5917 -179.3037 -50.2938 -168.876 71.3717 73.2875 -45.2947 -165.047 -168.7971 72.6208 -47.1315</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">108</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 2346 NPrTT= 11511 LenC2= 2324 LenP2D= 8673.</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= 96 RedAO= T EigKep= 3.83D-03 NBF= 96</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96</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 8 out of a maximum of 108</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="54">0.00130 0.00326 0.00386 0.00403 0.00596 0.00878 0.02737 0.03972 0.04677 0.05035 0.05476 0.05563 0.05617 0.05618 0.05688 0.05807 0.06008 0.06265 0.07614 0.14980 0.15601 0.15910 0.16000 0.16000 0.16000 0.16003 0.16007 0.16097 0.16157 0.16257 0.16573 0.16844 0.17129 0.17997 0.19777 0.26197 0.29584 0.29741 0.30333 0.31469 0.33581 0.33590 0.33720 0.33877 0.34149 0.34290 0.34433 0.34455 0.34478 0.35319 0.38178 0.45014 0.46011 0.53057</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.27578619D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00094554 0.00000146 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000271 0.00000232 0.00000232</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="98">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="98">2.82069 1.87448 2.80915 1.94050 1.93718 2.96997 2.91320 2.90431 2.92841 2.10007 2.09589 2.08318 2.08708 2.08688 2.08501 2.08473 2.09140 2.08630 2.08974 1.88667 1.96721 1.98283 1.93514 1.89604 1.90938 1.81861 1.92515 1.96598 1.94472 1.91922 1.98007 1.85349 1.96752 1.84651 1.88815 1.93424 1.92143 1.92537 1.87556 1.89015 1.91618 1.93298 1.91295 1.93595 1.89117 1.90878 1.88071 1.93370 1.93898 1.92580 1.88255 1.87898 1.90216 1.26087 -0.84159 -2.92282 -1.39392 0.82748 2.89916 2.66931 -1.39247 0.67921 3.13324 0.90486 -1.15538 -1.05726 2.99754 0.93730 1.12775 -1.10064 3.12231 1.03334 3.10587 -1.05989 -1.05127 1.02126 3.13868 3.03486 -1.17580 0.94163 -3.11998 1.07751 -0.99709 -1.06817 3.12932 1.05472 1.10614 -0.97955 -3.05416 -0.94127 -3.03353 1.13796 1.25466 -0.83759 -2.94929 -2.99289 1.19804 -0.91366</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="98">-0.00020 0.00012 -0.00007 -0.00001 -0.00001 0.00011 0.00005 0.00009 -0.00001 -0.00001 0.00005 -0.00004 0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00008 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00006 -0.00001 0.00004 0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00005 0.00000 0.00001 0.00002 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="98">-0.00050 0.00016 -0.00019 0.00005 0.00000 0.00035 -0.00005 0.00024 -0.00009 -0.00008 0.00018 -0.00004 0.00023 0.00006 0.00012 0.00012 0.00015 0.00013 0.00013 -0.00028 0.00007 -0.00005 0.00026 -0.00011 0.00004 0.00024 -0.00005 -0.00012 0.00002 0.00006 0.00010 0.00000 -0.00018 -0.00014 0.00016 -0.00011 0.00012 -0.00015 -0.00002 0.00022 -0.00006 -0.00006 0.00004 0.00000 -0.00001 -0.00001 0.00004 -0.00016 -0.00008 0.00000 0.00030 0.00001 -0.00006 0.00142 0.00153 0.00135 -0.00094 -0.00106 -0.00081 -0.00136 -0.00148 -0.00123 -0.00048 -0.00052 -0.00053 -0.00054 -0.00057 -0.00058 -0.00064 -0.00068 -0.00069 0.00035 0.00034 0.00024 0.00050 0.00048 0.00039 0.00068 0.00066 0.00057 -0.00063 -0.00061 -0.00069 -0.00068 -0.00066 -0.00073 -0.00082 -0.00080 -0.00088 0.00108 0.00086 0.00099 0.00109 0.00087 0.00100 0.00091 0.00070 0.00082</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="98">-0.00027 0.00006 -0.00006 -0.00011 -0.00007 0.00030 0.00022 0.00003 0.00003 0.00005 0.00000 -0.00007 -0.00009 -0.00008 -0.00005 -0.00006 -0.00011 -0.00018 0.00000 0.00004 0.00031 0.00030 0.00009 0.00001 0.00007 0.00005 0.00009 0.00001 -0.00022 0.00030 -0.00001 0.00004 -0.00005 -0.00018 -0.00012 -0.00004 -0.00004 0.00007 -0.00002 -0.00010 0.00013 -0.00043 -0.00007 0.00024 0.00014 0.00009 0.00004 -0.00003 -0.00009 0.00004 0.00019 -0.00018 0.00007 0.00213 0.00197 0.00217 -0.00144 -0.00127 -0.00139 -0.00209 -0.00192 -0.00204 0.00051 0.00032 0.00061 0.00066 0.00047 0.00075 0.00044 0.00025 0.00054 -0.00046 -0.00053 -0.00035 -0.00056 -0.00063 -0.00046 -0.00048 -0.00055 -0.00037 0.00022 0.00036 0.00021 0.00026 0.00041 0.00025 0.00021 0.00036 0.00020 -0.00073 -0.00089 -0.00095 -0.00037 -0.00053 -0.00059 -0.00070 -0.00086 -0.00092</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="98">-0.00076 0.00022 -0.00025 -0.00006 -0.00007 0.00065 0.00017 0.00027 -0.00006 -0.00003 0.00018 -0.00011 0.00013 -0.00002 0.00008 0.00006 0.00005 -0.00005 0.00012 -0.00024 0.00039 0.00026 0.00036 -0.00011 0.00011 0.00029 0.00004 -0.00011 -0.00020 0.00036 0.00009 0.00004 -0.00023 -0.00032 0.00004 -0.00015 0.00008 -0.00007 -0.00004 0.00012 0.00006 -0.00049 -0.00003 0.00024 0.00013 0.00008 0.00008 -0.00019 -0.00016 0.00004 0.00049 -0.00017 0.00001 0.00354 0.00350 0.00352 -0.00239 -0.00233 -0.00221 -0.00345 -0.00340 -0.00327 0.00003 -0.00020 0.00008 0.00012 -0.00011 0.00017 -0.00020 -0.00043 -0.00015 -0.00010 -0.00019 -0.00011 -0.00006 -0.00015 -0.00006 0.00021 0.00011 0.00020 -0.00042 -0.00025 -0.00048 -0.00042 -0.00025 -0.00048 -0.00061 -0.00045 -0.00068 0.00035 -0.00003 0.00004 0.00072 0.00034 0.00041 0.00022 -0.00016 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="98">2.81993 1.87470 2.80890 1.94044 1.93711 2.97062 2.91337 2.90457 2.92835 2.10003 2.09607 2.08307 2.08721 2.08686 2.08509 2.08479 2.09144 2.08625 2.08987 1.88643 1.96760 1.98309 1.93550 1.89593 1.90949 1.81891 1.92518 1.96587 1.94451 1.91957 1.98016 1.85353 1.96729 1.84619 1.88819 1.93410 1.92151 1.92530 1.87552 1.89027 1.91624 1.93249 1.91292 1.93620 1.89130 1.90886 1.88080 1.93351 1.93881 1.92584 1.88303 1.87881 1.90218 1.26442 -0.83809 -2.91930 -1.39631 0.82515 2.89696 2.66586 -1.39587 0.67594 3.13328 0.90466 -1.15530 -1.05714 2.99743 0.93747 1.12755 -1.10107 3.12216 1.03324 3.10568 -1.06000 -1.05133 1.02111 3.13862 3.03506 -1.17568 0.94183 -3.12039 1.07727 -0.99757 -1.06859 3.12907 1.05423 1.10553 -0.98000 -3.05483 -0.94092 -3.03356 1.13800 1.25538 -0.83725 -2.94888 -2.99267 1.19788 -0.91375</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">0.000201 0.000035 0.004836 0.000945</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">-3.692772e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">3 20 4 18 19 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.4926 0.9919 1.4865 1.0269 1.0251 1.5716 1.5416 1.5369 1.5496 1.1113 1.1091 1.1024 1.1044 1.1043 1.1033 1.1032 1.1067 1.104 1.1058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">3 4 4 18 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 9 9 10 3 3 3 12 12 13 4 4 4 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">20 18 19 19 4 5 6 5 6 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">108.0981 112.713 113.6076 110.8755 108.6351 109.3995 104.1988 110.3029 112.6425 111.4241 109.9631 113.4496 106.1972 112.7305 105.7973 108.183 110.8239 110.0899 110.3157 107.4616 108.2978 109.7888 110.7516 109.6041 110.922 108.3563 109.3649 107.757 110.7931 111.0952 110.3404 107.8619 107.6578 108.986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">20 20 20 18 18 18 19 19 19 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 2 2 2 3 3 3 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">4 5 6 3 7 8 3 7 8 2 7 8 2 7 8 2 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">72.2428 -48.2196 -167.4653 -79.8659 47.4112 166.1099 152.9402 -79.7827 38.9159 179.5217 51.8447 -66.1984 -60.5767 171.7463 53.7033 64.615 -63.0619 178.895 59.2059 177.9531 -60.7274 -60.2333 58.514 179.8334 173.8846 -67.3681 53.9513 -178.7616 61.7369 -57.1291 -61.2016 179.2969 60.4309 63.3772 -56.1243 -174.9903 -53.9308 -173.8083 65.2004 71.887 -47.9905 -168.9818 -171.48 68.6425</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.079429"
                                 y3="1.247445"
                                 z3="-0.576891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.472359"
                                 y3="-1.361178"
                                 z3="0.205952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.596074"
                                 y3="0.017418"
                                 z3="0.021994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.902205"
                                 y3="-0.134381"
                                 z3="-0.417534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.435082"
                                 y3="-1.153814"
                                 z3="-0.488772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.785402"
                                 y3="0.260735"
                                 z3="1.516297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.704596"
                                 y3="1.135729"
                                 z3="-0.110507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.911907"
                                 y3="-0.298679"
                                 z3="-1.528225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.381057"
                                 y3="-1.264476"
                                 z3="-1.575643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.074896"
                                 y3="-2.101645"
                                 z3="-0.061489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.489045"
                                 y3="-1.039525"
                                 z3="-0.214491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.523192"
                                 y3="-0.621192"
                                 z3="2.107504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.832265"
                                 y3="0.515135"
                                 z3="1.731588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.185767"
                                 y3="1.111314"
                                 z3="1.861336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.905755"
                                 y3="1.254981"
                                 z3="0.958593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.138131"
                                 y3="2.027571"
                                 z3="-0.422989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.662534"
                                 y3="1.149185"
                                 z3="-0.636891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.522781"
                                 y3="-1.264308"
                                 z3="1.216312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.422619"
                                 y3="-1.512668"
                                 z3="-0.120962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.257379"
                                 y3="1.137752"
                                 z3="-1.525382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                        </bondArray>
                        <formula concise="C5H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">90.0596</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H13NO/c1-4(6)5(2,3)7/h4,7H,6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,6,4,3,2,1/E:(2,3)/rA:20ONCCCCCHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0767153 2.2401077 1.8661558</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="67">0.05802 0.06480 0.10465 0.11485 0.11821 0.13272 0.13633 0.14745 0.15549 0.16316 0.17784 0.18418 0.19185 0.20493 0.21316 0.21999 0.22227 0.23651 0.25447 0.27165 0.29961 0.31259 0.32650 0.33540 0.36283 0.37380 0.40226 0.42352 0.43407 0.45973 0.47124 0.50963 0.51823 0.54756 0.59457 0.64981 0.65737 0.71260 0.80253 0.84443 0.88100 0.88467 0.94047 0.96884 0.98874 0.99842 1.02131 1.06058 1.08633 1.10189 1.11815 1.13025 1.15524 1.17474 1.23049 1.24693 1.29210 1.34795 1.46481 1.72161 22.47167 22.61133 22.65409 22.66255 22.66747 31.49050 41.54543</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="96">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="96">-18.74329 -13.96815 -9.94942 -9.92322 -9.87402 -9.87143 -9.86881 -0.92956 -0.80584 -0.69924 -0.65100 -0.62077 -0.55881 -0.50744 -0.45693 -0.41573 -0.40404 -0.38123 -0.37271 -0.35833 -0.33904 -0.32877 -0.32446 -0.31297 -0.29446 -0.28798 -0.25762 -0.21253 -0.17611 0.05802 0.06480 0.10465 0.11485 0.11821 0.13272 0.13633 0.14745 0.15549 0.16316 0.17784 0.18418 0.19185 0.20493 0.21316 0.21999 0.22227 0.23651 0.25447 0.27165 0.29961 0.31259 0.32650 0.33540 0.36283 0.37380 0.40226 0.42352 0.43407 0.45973 0.47124 0.50963 0.51823 0.54756 0.59457 0.64981 0.65737 0.71260 0.80253 0.84443 0.88100 0.88467 0.94047 0.96884 0.98874 0.99842 1.02131 1.06058 1.08633 1.10189 1.11815 1.13025 1.15524 1.17474 1.23049 1.24693 1.29210 1.34795 1.46481 1.72161 22.47167 22.61133 22.65409 22.66255 22.66747 31.49050 41.54543</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                     <list dictRef="x:label">
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                        <scalar dataType="xsd:string" dictRef="x:label">2   N  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="96">1.13229 0.85952 0.93908 0.91653 1.30945 1.11944 1.03566 0.51468 0.39536 0.24018 1.15940 0.83100 0.84286 0.79082 1.02141 1.08565 0.95218 0.29364 0.42073 0.15903 1.17451 0.81398 0.75126 0.43494 0.87007 0.76274 0.86350 -0.00569 -0.04445 0.04987 1.17444 0.81411 0.73282 0.56453 0.86005 0.81222 0.89128 0.05621 0.06403 0.17856 1.17421 0.81426 0.72687 0.68690 0.90989 0.90992 0.91185 0.19986 0.19420 0.21951 1.17419 0.81425 0.72607 0.69275 0.93459 0.92938 0.87096 0.26261 0.22547 0.13066 1.17422 0.81428 0.72518 0.67853 0.90989 0.90012 0.91561 0.22081 0.17623 0.22357 0.51385 0.28936 0.51596 0.28396 0.50714 0.23963 0.51308 0.26178 0.51472 0.28088 0.51005 0.25002 0.51382 0.24506 0.51521 0.27434 0.50604 0.24033 0.51606 0.27306 0.51049 0.23380 0.51147 0.22411 0.49843 0.17259</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1187 -0.4194 -0.4425</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2740</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-42.2083 -51.8365 -40.1009</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8369 1.8084 -1.5913</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5070 -7.1213 4.6143 0.8369 1.8084 -1.5913</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.5617 5.2530 -11.6401 -0.4671 -7.2958 -3.0911 -3.9424 2.4143 -1.0765 0.5747</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-480.0543 -362.9329 -218.4110 -31.5594 -2.4454 -3.6406 -5.0795 14.8805 -8.9116 -142.1655 -113.8211 -85.9008 -3.8800 4.5581 -12.6107</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="-1.150583"
                                 y3="1.291767"
                                 z3="-0.608575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.459869"
                                 y3="-1.336393"
                                 z3="0.238237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.617293"
                                 y3="0.04637"
                                 z3="0.017986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.894958"
                                 y3="-0.108662"
                                 z3="-0.38091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.428973"
                                 y3="-1.165719"
                                 z3="-0.480555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.811471"
                                 y3="0.27011"
                                 z3="1.526055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.724979"
                                 y3="1.167026"
                                 z3="-0.089202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.90197"
                                 y3="-0.283536"
                                 z3="-1.478349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.369667"
                                 y3="-1.252783"
                                 z3="-1.584639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.02109"
                                 y3="-2.096325"
                                 z3="-0.052973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.491181"
                                 y3="-1.05842"
                                 z3="-0.197754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.427153"
                                 y3="-0.590238"
                                 z3="2.101944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.886186"
                                 y3="0.384577"
                                 z3="1.747961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.299782"
                                 y3="1.189726"
                                 z3="1.856979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.874988"
                                 y3="1.297727"
                                 z3="0.999487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.215367"
                                 y3="2.068708"
                                 z3="-0.471472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.723365"
                                 y3="1.091732"
                                 z3="-0.558723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.711643"
                                 y3="-1.203091"
                                 z3="1.224794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.242771"
                                 y3="-1.738339"
                                 z3="-0.287466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.243233"
                                 y3="1.13116"
                                 z3="-1.583026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                        </bondArray>
                        <formula concise="C5H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">90.0596</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H13NO/c1-4(6)5(2,3)7/h4,7H,6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,6,4,3,2,1/E:(2,3)/rA:20ONCCCCCHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 3.799839 0.000000 1.492646 2.505025 0.000000 2.489432 1.486537 1.571641 0.000000 2.476515 2.981812 1.541599 2.554986 0.000000 2.390696 3.065668 1.536892 2.586868 2.543502 0.000000 2.924750 2.538623 2.598769 1.549648 3.942368 3.138008 0.000000 2.729663 2.089600 2.157781 1.111307 2.684611 3.502692 2.170531 0.000000 2.734125 3.366919 2.195968 2.808291 1.109099 3.508163 4.203408 2.472058 0.000000 3.435787 2.611026 2.181566 2.780213 1.102372 2.852593 4.265169 3.002676 1.782995 0.000000 2.736669 3.984740 2.185991 3.521579 1.104434 2.749170 4.768689 3.708617 1.794163 1.805374 0.000000 3.378196 2.755178 2.187305 2.853850 2.829156 1.104331 3.538470 3.831336 3.862408 2.695316 3.125383 0.000000 2.630089 4.054269 2.171931 3.536968 2.752952 1.103339 4.126489 4.316164 3.748862 3.185378 2.496811 1.790069 0.000000 2.610217 3.478215 2.188601 2.849801 3.505319 1.103191 2.808522 3.839157 4.353762 3.868635 3.752109 1.801250 1.782366 0.000000 3.426365 2.773160 2.956469 2.200883 4.378955 2.924095 1.106721 3.096261 4.869353 4.584161 5.103748 3.174851 3.942143 2.340210 0.000000 2.494023 3.486858 2.772736 2.202681 4.177814 3.366473 1.104022 2.577804 4.353601 4.745986 4.857195 4.048498 4.169150 2.913756 1.786962 0.000000 3.879429 2.850852 3.547587 2.194456 4.726955 4.185263 1.105845 2.460601 4.827232 4.943727 5.651985 4.453531 5.202771 3.871000 1.786112 1.798931 0.000000 4.216384 1.026866 2.905423 2.107851 3.573945 2.937207 2.710022 2.967850 4.170114 3.146169 4.439403 2.391533 3.967212 3.189210 2.516254 3.718639 3.077455 0.000000 4.560648 1.025114 3.385034 2.116880 3.721140 4.080579 2.957797 2.309200 3.868867 3.291797 4.783371 3.762434 5.069322 4.431342 3.318013 3.947534 2.883376 1.689827 0.000000 0.991934 4.088101 2.032685 2.748472 2.554524 3.254875 3.323112 2.571812 2.387294 3.578697 2.875867 4.148276 3.473650 3.567515 4.052212 2.856442 4.096907 4.697219 4.697310 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0160464 2.1982201 1.8227475</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= 96 96 96 96 96 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 2346 NPrTT= 11511 LenC2= 2323 LenP2D= 8652.</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= 96 RedAO= T EigKep= 3.92D-03 NBF= 96</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96</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= 96 96 96 96 96 MxSgAt= 20 MxSgA2= 20.</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">-327.607685819528</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.674100079804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066414260275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.851679539045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177579459242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.856270117627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004590578582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.858304753685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002034636057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.858384744646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079990962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.858387716825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002972179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.858370430577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017286248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.858370550525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.858370564032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.858370584340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.858370585038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.858370585074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.858370585072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-327.858370585</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.264715701461e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.461559213429e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.588327343566e+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=11832744.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       47390 IEndB=       47390 NGot=   939524096 MDV=   928635211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   928635211 LenY=   928625554</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=   4656 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.40131834e-01 -1.65014775e-01 -1.74079546e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">8 7 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">-0.009601655 0.025233799 0.007645283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003431048 0.000438871 -0.007530252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004643075 -0.005034919 -0.007984071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001381758 -0.006999712 0.002257864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000413057 -0.010984581 0.008393688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000832881 -0.000604653 0.005024853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002932730 0.009691587 -0.003513059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002244335 0.000217563 0.007622624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002157341 0.001512778 -0.009238929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001841014 -0.001648597 0.000496080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006124382 0.003122146 0.002269578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001955769 -0.005955033 0.003825990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003706529 -0.000956302 -0.001875177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003356468 0.003319289 0.000584556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001775542 -0.001988446 0.007816024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000689472 0.001658140 -0.001701107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007830615 -0.002082246 -0.003498144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003142022 0.001184488 0.013266500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010331489 -0.005522656 -0.007370331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001883318 -0.004601517 -0.016491971</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.025233799</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006444500</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">-327.863281279223</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.863295643727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014364504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.863295359247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000284480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.863295926825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000567578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.863295935391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.863295937979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.863295938048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.863295938056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.863295938059</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">-327.863295938</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">3.261619461313e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.454588755510e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.555941845392e+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=11832218.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       47390 IEndB=       47390 NGot=   939524096 MDV=   928635211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   928635211 LenY=   928625554</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=   4656 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="96">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96</array>
                     <array dataType="xsd:string" dictRef="x:label" size="96">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="96">-18.745519 -13.971634 -9.947938 -9.925964 -9.874083 -9.873801 -9.873091 -0.912809 -0.800946 -0.694804 -0.646791 -0.614013 -0.556261 -0.496291 -0.455073 -0.411229 -0.404775 -0.383723 -0.367542 -0.352894 -0.337434 -0.324677 -0.322350 -0.309509 -0.291340 -0.287023 -0.259071 -0.214162 -0.173904 0.052761 0.059959 0.098655 0.110370 0.117789 0.133989 0.136291 0.143383 0.146925 0.164104 0.174829 0.177636 0.194304 0.205856 0.209872 0.214519 0.224321 0.226310 0.252088 0.265188 0.294348 0.310609 0.316561 0.336120 0.358827 0.367170 0.396535 0.419458 0.430384 0.457724 0.466230 0.509951 0.519956 0.544349 0.590881 0.642438 0.651890 0.713240 0.789068 0.827092 0.871726 0.880499 0.927820 0.951644 0.978576 0.991933 1.030206 1.062251 1.075594 1.100589 1.109719 1.127731 1.159756 1.168567 1.212601 1.242914 1.288790 1.338482 1.427531 1.709897 22.470770 22.612979 22.647475 22.657893 22.661660 31.477602 41.536033</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="96">29.118412 22.049727 15.962122 15.960474 15.956494 15.955557 15.955805 2.481272 1.762332 1.630436 1.427300 1.339730 1.403690 1.588361 1.180909 1.432437 1.177654 1.170651 1.134990 1.242618 1.051171 1.179487 1.157635 1.121497 1.473818 1.331725 1.888155 2.169182 1.777332 1.444245 1.224650 1.435032 1.125040 1.146617 1.220870 1.134587 1.056094 1.535305 1.389042 1.237714 1.125971 1.067286 1.042026 1.120892 1.356757 1.260001 1.324424 1.365242 1.347277 1.562499 1.892309 1.482133 0.972934 1.946175 1.940402 2.265846 2.395211 2.063514 2.294875 2.026735 2.185760 2.116541 1.861371 1.984431 1.995564 2.327910 2.210924 2.505934 2.830396 2.995366 3.061059 3.124253 3.060236 2.975556 3.097603 2.920384 2.575817 2.636761 2.675317 2.607698 2.641025 2.655952 2.610188 2.860293 2.769746 2.783305 2.824123 3.350488 5.038173 57.419366 57.410068 57.391777 57.369225 57.392956 80.073107 105.848232</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.261619461313D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT451.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  5 08:14:51 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O N 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="20">-0.462195 -0.556725 0.329251 -0.148242 -0.747480 -0.760943 -0.738440 0.196788 0.200080 0.253233 0.225142 0.204403 0.239934 0.241119 0.210449 0.253630 0.210881 0.255719 0.264416 0.328981</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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-0.46051 -0.04335 0.33146 0.12918 -0.21547 -0.20193 0.03039 0.21503 0.06987 -0.18077 -0.04823 0.19496 0.36453 0.09954 0.01286 0.02344 0.01631 -0.12586 -0.04901 0.07649 -0.14876 -0.35545 0.41427 -0.04842 0.44647 0.53460 -0.12306 0.30781 -0.19137 -0.18918 -0.80771 0.89791 -1.37065 -0.20018 -0.13342 0.21259 -0.12129 1.04576 0.35802 0.36913 -0.08178 0.01590 -0.29609 0.02267 -0.26831 0.00184 0.00898 0.06015 0.45282 -0.07545 0.40320 0.38312 -0.02191 0.04431 0.01918 0.01026 -0.04946 -0.02311 -0.01058</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   O  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">2   N  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">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   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="96">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="96">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   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="96">1.13239 0.85942 0.94523 0.93233 1.30433 1.11248 1.01030 0.52224 0.40812 0.23820 1.15933 0.83116 0.83244 0.77316 1.08311 1.05204 0.93549 0.39712 0.36657 0.15243 1.17458 0.81396 0.74960 0.45107 0.86099 0.75341 0.85501 -0.00495 -0.04179 0.06265 1.17444 0.81412 0.73260 0.56399 0.85861 0.80923 0.89270 0.05180 0.06515 0.17448 1.17425 0.81428 0.72614 0.69223 0.90684 0.90339 0.90190 0.20710 0.18815 0.21325 1.17422 0.81427 0.72515 0.69955 0.92876 0.92628 0.86476 0.25403 0.22779 0.13283 1.17426 0.81430 0.72470 0.68676 0.89952 0.89432 0.91027 0.21269 0.17314 0.22593 0.51853 0.28691 0.51086 0.30152 0.50481 0.23893 0.50949 0.26775 0.50990 0.28214 0.50925 0.26001 0.51090 0.25370 0.51097 0.28170 0.50634 0.24853 0.51095 0.28359 0.50241 0.23573 0.50342 0.22352 0.49158 0.18601</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O N 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="20">-0.465042 -0.582846 0.325485 -0.137117 -0.727521 -0.747635 -0.715905 0.194564 0.187625 0.256257 0.222767 0.207967 0.230742 0.235401 0.207330 0.245130 0.205458 0.261865 0.273066 0.322410</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">6.42543864e-01 -3.96625028e-01 -2.88147039e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6332 -1.0081 -0.7324</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0543</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-42.9876 -50.7463 -40.1851</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0599 1.2685 -0.6436</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.6521 -6.1066 4.4546 0.0599 1.2685 -0.6436</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.6491 -1.5168 -13.0643 4.6455 -10.8043 -2.8730 -2.4301 1.6776 -3.0569 1.5771</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-499.1586 -361.4061 -221.1522 -30.6301 -6.0881 -11.7188 0.0503 14.4311 -8.7550 -141.9123 -115.0471 -88.1183 -1.9078 0.1660 -13.3459</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">-327.8632959</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.413E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.134E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.2282884,-4.5401394,3.311851,0.0445411,0.9431276,-0.4785178</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H13N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6425439 -0.396625 -0.288147</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.15058262"
                        y3="1.2917675"
                        z3="-0.60857467">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000139912 -0.000077061 0.000192683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000015266 0.000037375 -0.000009596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000114485 0.000154400 -0.000140210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000150602 -0.000052706 0.000015540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000039672 -0.000098313 0.000058884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000032728 0.000050582 0.000102486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000074141 0.000080866 0.000014886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004662 -0.000009091 0.000010066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000011048 0.000012980 -0.000054687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000004701 0.000045197 -0.000026031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000031969 0.000036468 0.000002491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006224 -0.000008115 -0.000037160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000022567 0.000011344 -0.000010099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007449 0.000008822 0.000015538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000027131 -0.000047973 0.000010500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000015332 -0.000040807 -0.000027531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000049637 -0.000028283 0.000002256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007979 -0.000008932 -0.000001098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000022664 -0.000001406 -0.000008853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000024054 -0.000065345 -0.000110064</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.45986914"
                        y3="-1.33639304"
                        z3="0.23823662"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.61729338"
                        y3="0.04637011"
                        z3="0.01798628"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.89495777"
                        y3="-0.10866193"
                        z3="-0.38091013"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.42897319"
                        y3="-1.1657185"
                        z3="-0.4805552"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.81147105"
                        y3="0.27011049"
                        z3="1.52605547"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.72497921"
                        y3="1.16702585"
                        z3="-0.08920218"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.90197012"
                        y3="-0.28353615"
                        z3="-1.4783494"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.3696666"
                        y3="-1.25278308"
                        z3="-1.58463944"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.02108983"
                        y3="-2.09632518"
                        z3="-0.05297258"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.49118053"
                        y3="-1.05841991"
                        z3="-0.19775437"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.4271533"
                        y3="-0.59023763"
                        z3="2.10194406"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.88618646"
                        y3="0.38457733"
                        z3="1.74796086"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.29978202"
                        y3="1.18972632"
                        z3="1.85697946"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.8749883"
                        y3="1.29772685"
                        z3="0.99948747"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.21536724"
                        y3="2.06870785"
                        z3="-0.4714724"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.72336511"
                        y3="1.0917322"
                        z3="-0.55872271"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.71164275"
                        y3="-1.2030908"
                        z3="1.22479393"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.24277088"
                        y3="-1.73833926"
                        z3="-0.28746557"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.24323252"
                        y3="1.13115999"
                        z3="-1.5830255"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">90.0596</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H13NO/c1-4(6)5(2,3)7/h4,7H,6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,6,4,3,2,1/E:(2,3)/rA:20ONCCCCCHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220878</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Dec-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">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H13NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.15058"
                        y3="1.29177"
                        z3="-0.60858"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.45987"
                        y3="-1.33639"
                        z3="0.23824"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.61729"
                        y3="0.04637"
                        z3="0.01799"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.89496"
                        y3="-0.10866"
                        z3="-0.38091"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.42897"
                        y3="-1.16572"
                        z3="-0.48056"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.81147"
                        y3="0.27011"
                        z3="1.52606"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.72498"
                        y3="1.16703"
                        z3="-0.0892"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.90197"
                        y3="-0.28354"
                        z3="-1.47835"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.36967"
                        y3="-1.25278"
                        z3="-1.58464"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.02109"
                        y3="-2.09633"
                        z3="-0.05297"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.49118"
                        y3="-1.05842"
                        z3="-0.19775"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.42715"
                        y3="-0.59024"
                        z3="2.10194"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.88619"
                        y3="0.38458"
                        z3="1.74796"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.29978"
                        y3="1.18973"
                        z3="1.85698"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.87499"
                        y3="1.29773"
                        z3="0.99949"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.21537"
                        y3="2.06871"
                        z3="-0.47147"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.72337"
                        y3="1.09173"
                        z3="-0.55872"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.71164"
                        y3="-1.20309"
                        z3="1.22479"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.24277"
                        y3="-1.73834"
                        z3="-0.28747"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.24323"
                        y3="1.13116"
                        z3="-1.58303"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
               </bondArray>
               <formula concise="C5H13NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">90.0596</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/C5H13NO/c1-4(6)5(2,3)7/h4,7H,6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,6,4,3,2,1/E:(2,3)/rA:20ONCCCCCHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21671.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=000220878-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">000220878</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 14 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="20">15.9949146 14.0030740 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="20">0 2 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="20">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">0.000223 0.000066 0.021998 0.006228</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.257869e-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">344.9693437851</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">29</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.150583"
                                 y3="1.291767"
                                 z3="-0.608575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.459869"
                                 y3="-1.336393"
                                 z3="0.238237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.617293"
                                 y3="0.04637"
                                 z3="0.017986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.894958"
                                 y3="-0.108662"
                                 z3="-0.38091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.428973"
                                 y3="-1.165719"
                                 z3="-0.480555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.811471"
                                 y3="0.27011"
                                 z3="1.526055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.724979"
                                 y3="1.167026"
                                 z3="-0.089202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.90197"
                                 y3="-0.283536"
                                 z3="-1.478349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.369667"
                                 y3="-1.252783"
                                 z3="-1.584639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.02109"
                                 y3="-2.096325"
                                 z3="-0.052973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.491181"
                                 y3="-1.05842"
                                 z3="-0.197754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.427153"
                                 y3="-0.590238"
                                 z3="2.101944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.886186"
                                 y3="0.384577"
                                 z3="1.747961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.299782"
                                 y3="1.189726"
                                 z3="1.856979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.874988"
                                 y3="1.297727"
                                 z3="0.999487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.215367"
                                 y3="2.068708"
                                 z3="-0.471472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.723365"
                                 y3="1.091732"
                                 z3="-0.558723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.711643"
                                 y3="-1.203091"
                                 z3="1.224794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.242771"
                                 y3="-1.738339"
                                 z3="-0.287466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.243233"
                                 y3="1.13116"
                                 z3="-1.583026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                        </bondArray>
                        <formula concise="C5H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">90.0596</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H13NO/c1-4(6)5(2,3)7/h4,7H,6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,6,4,3,2,1/E:(2,3)/rA:20ONCCCCCHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 3.799839 0.000000 1.492646 2.505024 0.000000 2.489432 1.486537 1.571641 0.000000 2.476515 2.981811 1.541599 2.554986 0.000000 2.390696 3.065667 1.536892 2.586868 2.543501 0.000000 2.924750 2.538623 2.598768 1.549648 3.942369 3.138008 0.000000 2.729663 2.089600 2.157780 1.111307 2.684611 3.502691 2.170531 0.000000 2.734124 3.366919 2.195967 2.808292 1.109098 3.508162 4.203408 2.472058 0.000000 3.435787 2.611026 2.181566 2.780213 1.102371 2.852593 4.265169 3.002676 1.782995 0.000000 2.736669 3.984740 2.185992 3.521580 1.104434 2.749170 4.768689 3.708617 1.794163 1.805374 0.000000 3.378196 2.755178 2.187305 2.853849 2.829156 1.104331 3.538470 3.831336 3.862408 2.695316 3.125383 0.000000 2.630089 4.054268 2.171932 3.536967 2.752952 1.103339 4.126488 4.316163 3.748861 3.185377 2.496811 1.790069 0.000000 2.610217 3.478214 2.188600 2.849800 3.505319 1.103191 2.808521 3.839156 4.353761 3.868635 3.752108 1.801250 1.782366 0.000000 3.426365 2.773159 2.956468 2.200883 4.378955 2.924095 1.106720 3.096260 4.869353 4.584161 5.103748 3.174851 3.942142 2.340210 0.000000 2.494024 3.486858 2.772736 2.202681 4.177815 3.366473 1.104022 2.577803 4.353601 4.745986 4.857196 4.048498 4.169150 2.913755 1.786962 0.000000 3.879429 2.850852 3.547587 2.194456 4.726955 4.185263 1.105845 2.460600 4.827232 4.943727 5.651986 4.453531 5.202770 3.870999 1.786112 1.798931 0.000000 4.216384 1.026866 2.905423 2.107851 3.573945 2.937207 2.710022 2.967850 4.170114 3.146170 4.439403 2.391533 3.967211 3.189210 2.516254 3.718639 3.077455 0.000000 4.560647 1.025115 3.385034 2.116879 3.721140 4.080578 2.957797 2.309199 3.868867 3.291797 4.783371 3.762434 5.069322 4.431341 3.318013 3.947534 2.883375 1.689828 0.000000 0.991934 4.088102 2.032685 2.748473 2.554524 3.254875 3.323113 2.571812 2.387294 3.578697 2.875867 4.148277 3.473651 3.567515 4.052212 2.856442 4.096907 4.697220 4.697310 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H13NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.179909"
                                 y3="-1.324814"
                                 z3="-0.519073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.425505"
                                 y3="1.378583"
                                 z3="0.065935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.643464"
                                 y3="-0.032139"
                                 z3="-0.00022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.857461"
                                 y3="0.103844"
                                 z3="-0.446078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.477804"
                                 y3="1.133233"
                                 z3="-0.567943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.799928"
                                 y3="-0.143939"
                                 z3="1.524594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.70584"
                                 y3="-1.140276"
                                 z3="-0.080253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.836961"
                                 y3="0.196228"
                                 z3="-1.553348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.445375"
                                 y3="1.137947"
                                 z3="-1.676557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.068524"
                                 y3="2.096201"
                                 z3="-0.220947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.532009"
                                 y3="1.039505"
                                 z3="-0.252283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.410059"
                                 y3="0.759882"
                                 z3="2.02525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.868008"
                                 y3="-0.249461"
                                 z3="1.780384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.27213"
                                 y3="-1.032421"
                                 z3="1.910675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.882698"
                                 y3="-1.188101"
                                 z3="1.011197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.195667"
                                 y3="-2.071767"
                                 z3="-0.381769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.692131"
                                 y3="-1.092895"
                                 z3="-0.578126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.701709"
                                 y3="1.321282"
                                 z3="1.053297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.19205"
                                 y3="1.745895"
                                 z3="-0.507084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.297006"
                                 y3="-1.238201"
                                 z3="-1.500256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                        </bondArray>
                        <formula concise="C5H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">90.0596</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H13NO/c1-4(6)5(2,3)7/h4,7H,6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,6,4,3,2,1/E:(2,3)/rA:20ONCCCCCHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0160468 2.1982203 1.8227475</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= 2346 NPrTT= 11511 LenC2= 2323 LenP2D= 8652.</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= 96 RedAO= T EigKep= 3.92D-03 NBF= 96</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96</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= 96 96 96 96 96 MxSgAt= 20 MxSgA2= 20.</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">-327.619895818796</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.681719262991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061823444195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.855282262195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173562999205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.860572360164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005290097969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.863131235856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002558875691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.863247077636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115841780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.863250013279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002935643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.863283270200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033256921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.863283382885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.863283416679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.863283437037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.863283437673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.863283437741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.863283437747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-327.863283437744</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">-327.863283438</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">3.261620420050e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.454588923656e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.555942544278e+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=11832382.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       47554 IEndB=       47554 NGot=   402653184 MDV=   391764135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   391764135 LenY=   391754478</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=   4656 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 402652884 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=11832831.</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= 4656 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 3.08D-15 1.59D-09 XBig12= 5.63D+01 1.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 3.08D-15 1.59D-09 XBig12= 4.42D+00 2.96D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 3.08D-15 1.59D-09 XBig12= 4.40D-03 1.31D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 3.08D-15 1.59D-09 XBig12= 7.22D-07 1.03D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 4 Test12= 3.08D-15 1.59D-09 XBig12= 1.92D-11 4.75D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.08D-15 1.59D-09 XBig12= 5.65D-16 2.69D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 266 with 63 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 65.59 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">66.940 0.231 65.430 -0.462 0.382 64.401</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">95.121 -5.448 103.127 -1.266 2.405 102.876</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">PT362.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  5 08:16:37 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="29">-18.74551 -13.97164 -9.94793 -9.92596 -9.87408 -9.87380 -9.87309 -0.91280 -0.80095 -0.69480 -0.64679 -0.61401 -0.55626 -0.49629 -0.45507 -0.41123 -0.40477 -0.38372 -0.36754 -0.35289 -0.33744 -0.32468 -0.32235 -0.30951 -0.29134 -0.28702 -0.25907 -0.21416 -0.17391</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="67">0.05276 0.05997 0.09866 0.11037 0.11779 0.13399 0.13629 0.14338 0.14693 0.16411 0.17483 0.17764 0.19431 0.20586 0.20987 0.21452 0.22432 0.22632 0.25209 0.26518 0.29435 0.31061 0.31657 0.33612 0.35882 0.36717 0.39654 0.41949 0.43040 0.45773 0.46626 0.50995 0.51996 0.54435 0.59087 0.64244 0.65190 0.71326 0.78907 0.82710 0.87173 0.88050 0.92782 0.95165 0.97858 0.99193 1.03021 1.06226 1.07559 1.10059 1.10972 1.12773 1.15975 1.16857 1.21259 1.24294 1.28879 1.33847 1.42753 1.70989 22.47078 22.61298 22.64748 22.65790 22.66166 31.47760 41.53604</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">O N 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="20">-0.465044 -0.582860 0.325414 -0.136946 -0.727427 -0.747695 -0.715993 0.194547 0.187609 0.256242 0.222743 0.207966 0.230759 0.235407 0.207333 0.245147 0.205464 0.261856 0.273074 0.322404</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="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">O N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">-0.142639 -0.047930 0.325414 0.057601 -0.060833 -0.073563 -0.058050</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">-6.31926030e-01 3.78723623e-01 -3.32336018e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.69397498e+01 2.30724296e-01 6.54299477e+01 -4.62485376e-01 3.81859818e-01 6.44008382e+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">-28.3589 -9.7319 -0.0011 -0.0009 -0.0006 19.1824 89.4581 163.1285 198.5744</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="54">89.4430 163.0833 198.5161 220.2403 246.1701 261.1861 282.1471 298.9484 336.5115 348.6719 401.8248 438.7669 479.4229 535.3787 648.3526 695.9170 826.3724 900.0554 926.2739 942.5613 975.9667 997.9765 1072.9864 1075.0778 1129.5460 1169.7525 1192.6477 1227.4796 1286.6837 1338.4582 1366.3089 1373.3046 1376.1316 1391.6681 1454.3885 1461.8208 1466.0857 1479.6412 1483.8117 1495.8614 1641.0376 2962.1789 2968.5757 2976.8846 2995.4572 3062.5635 3068.1441 3089.0946 3093.5043 3098.6629 3106.2048 3440.2888 3544.2901 3565.6940</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">2.6202 1.0834 1.0542 1.1818 1.9998 1.6520 1.4842 1.1764 2.6301 2.3245 2.5874 2.2103 3.5979 2.4493 1.5257 2.9415 2.6909 1.9673 1.4657 1.7943 1.2410 1.3081 1.5434 2.6322 1.9162 1.8492 1.9121 2.2287 1.6391 1.4544 1.2447 1.3921 1.2224 1.3374 1.0596 1.0644 1.0506 1.0620 1.0477 1.0549 1.0911 1.0756 1.0489 1.0356 1.0356 1.0934 1.0989 1.0990 1.0995 1.0996 1.0994 1.0452 1.0656 1.0964</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0124 0.0170 0.0245 0.0338 0.0714 0.0664 0.0696 0.0619 0.1755 0.1665 0.2461 0.2507 0.4872 0.4136 0.3779 0.8393 1.0827 0.9390 0.7409 0.9392 0.6964 0.7676 1.0469 1.7925 1.4404 1.4908 1.6025 1.9785 1.5988 1.5351 1.3690 1.5468 1.3639 1.5261 1.3206 1.3401 1.3304 1.3699 1.3591 1.3907 1.7312 5.5608 5.4463 5.4072 5.4750 6.0421 6.0949 6.1786 6.1992 6.2204 6.2497 7.2883 7.8868 8.2132</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.8228 49.5592 5.1401 3.9474 16.9001 0.6113 3.0355 121.5753 2.5314 2.6356 12.9518 4.3363 8.6183 1.6688 202.2586 9.3621 10.9756 18.0169 3.2596 10.9023 3.1638 6.6034 22.3214 21.3625 116.1054 1.8415 20.0808 14.5556 6.5593 2.5150 12.2515 35.5021 20.4615 27.9398 1.3250 7.2847 8.7661 1.5575 22.2350 5.0084 41.6210 10.7968 62.4592 27.3734 14.4673 21.3824 69.1925 17.6769 21.3080 29.0525 21.9353 1.4573 4.1114 0.6117</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">8 7 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="3240">-0.03 -0.04 0.10 0.00 -0.04 0.20 0.00 0.01 -0.01 0.00 0.04 0.00 0.02 -0.05 -0.11 0.00 0.14 0.00 0.01 -0.03 -0.20 0.00 0.21 0.01 0.10 -0.21 -0.11 -0.03 -0.02 -0.27 0.00 0.02 -0.02 0.15 0.26 -0.09 -0.01 0.01 -0.01 -0.12 0.26 0.11 0.04 -0.23 -0.21 0.00 0.02 -0.38 0.00 0.07 -0.17 0.08 -0.19 0.21 -0.08 -0.02 0.31 -0.03 -0.14 0.10 0.00 -0.02 -0.01 -0.02 -0.02 0.05 0.01 -0.01 0.00 0.00 0.01 0.01 0.01 -0.02 -0.02 0.00 0.02 0.00 0.01 0.01 0.00 0.00 0.03 0.01 -0.05 0.01 -0.02 0.05 -0.02 0.04 0.02 -0.04 -0.08 -0.15 -0.03 -0.04 0.01 0.17 0.03 0.11 -0.05 -0.02 0.02 0.00 0.00 0.03 0.02 0.01 0.01 0.00 0.00 -0.60 -0.21 -0.12 0.46 0.42 -0.31 0.06 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.02 -0.01 -0.01 0.03 0.01 0.01 -0.01 -0.03 0.01 0.01 0.00 -0.35 0.24 0.00 0.36 0.00 0.33 0.11 -0.32 -0.37 -0.26 -0.09 0.03 0.01 0.30 0.04 0.20 -0.12 -0.04 0.09 -0.09 -0.02 -0.04 0.00 -0.14 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