<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226828</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.0247"
                        y3="-1.6309"
                        z3="-0.3354"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.1972"
                        y3="-1.1616"
                        z3="-1.0523"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.8818"
                        y3="-1.0757"
                        z3="1.1266"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.6141"
                        y3="-0.7510"
                        z3="-0.0390"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7714"
                        y3="-0.3937"
                        z3="0.3359"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.5181"
                        y3="0.2275"
                        z3="-0.2334"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.0384"
                        y3="0.4943"
                        z3="0.2081"/>
                  <atom elementType="C" id="a8" x3="0.9343" y3="1.5279" z3="0.4695"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.2945"
                        y3="0.8562"
                        z3="-1.2611"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.2961"
                        y3="-0.1602"
                        z3="0.7886"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.2796"
                        y3="2.0672"
                        z3="-0.0075"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.6410"
                        y3="-0.6377"
                        z3="1.3977"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.4438"
                        y3="0.3786"
                        z3="-1.3166"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.8728"
                        y3="1.4236"
                        z3="0.7657"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.9715"
                        y3="1.3933"
                        z3="1.5578"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.1793"
                        y3="2.2987"
                        z3="0.2763"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.1894"
                        y3="1.4839"
                        z3="-1.3432"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.4698"
                        y3="1.4327"
                        z3="-1.6893"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.4621"
                        y3="-0.0284"
                        z3="-1.8832"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.1394"
                        y3="-0.4287"
                        z3="1.8385"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.1480"
                        y3="0.5267"
                        z3="0.7426"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.5673"
                        y3="-1.0696"
                        z3="0.2423"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.2955"
                        y3="2.1751"
                        z3="-1.0968"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.4590"
                        y3="3.0549"
                        z3="0.4301"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.1118"
                        y3="1.4234"
                        z3="0.2921"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.9529"
                        y3="-1.4820"
                        z3="-1.2931"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <formula concise="C7H15NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.07979999999998</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/C7H15NO3/c1-4-6(8(10)11)7(9)5(2)3/h5-7,9H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,8,7,6,5,4,1,2,3/E:(2,3)(10,11)/CRV:10.1,11.1/rA:26OO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s4s5;s5;s6;s7;s7;s8;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7112.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=000226828.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</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">000226828</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">5 26 4 4 6 6 7 12 8 13 9 10 14 11 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4302 0.9719 1.2391 1.2392 1.482 1.5404 1.5525 1.0973 1.5357 1.0962 1.5346 1.532 1.0963 1.5258 1.0972 1.0961 1.0962 1.0935 1.0944 1.095 1.0953 1.095 1.0947 1.0951 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">5 2 2 3 1 1 1 6 6 7 4 4 4 5 5 8 5 5 5 9 9 10 6 6 6 11 11 15 7 7 7 17 17 18 7 7 7 20 20 21 8 8 8 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">26 3 6 6 6 7 12 7 12 12 5 8 13 8 13 13 9 10 14 10 14 14 11 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">108.4765 125.4995 117.356 117.1368 108.8834 108.1571 106.4329 114.9672 110.3548 107.6888 107.7181 107.3746 105.7085 113.5284 111.3487 110.7278 110.4807 113.2301 108.645 109.0563 108.1939 107.0621 113.2757 111.0571 109.1544 108.877 107.6767 106.5255 110.0585 111.9219 112.2816 106.5273 107.1736 108.6051 110.5232 110.7733 111.6591 107.7798 108.0694 107.8938 111.0204 109.7733 112.1532 107.8386 108.6299 107.261</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">26 26 26 2 2 2 3 3 3 1 1 1 7 7 7 12 12 12 1 1 1 6 6 6 12 12 12 4 4 4 5 5 5 13 13 13 5 5 5 10 10 10 14 14 14 5 5 5 9 9 9 14 14 14 6 6 6 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">6 7 12 5 8 13 5 8 13 4 8 13 4 8 13 4 8 13 9 10 14 9 10 14 9 10 14 11 15 16 11 15 16 11 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-48.8608 76.7069 -167.8183 119.9742 -117.4045 0.8402 -60.978 61.6433 179.888 -58.0391 -176.7912 57.431 -179.5435 61.7044 -64.0733 58.4353 -60.3167 173.9055 -64.4474 58.2084 177.0116 57.4509 -179.8933 -61.09 -179.0981 -56.4423 62.361 55.5726 -67.3169 175.5287 174.5218 51.6323 -65.5221 -59.371 177.7395 60.5851 -179.9305 -61.676 60.7742 55.0072 173.2616 -64.2882 -61.1149 57.1396 179.5897 56.5583 175.9466 -63.7737 -179.999 -60.6107 59.669 -63.1551 56.2332 176.5129 53.5226 172.6585 -68.2102 177.6095 -63.2547 55.8767 -67.273 51.8629 170.9942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">144</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 4656 NPrTT= 23281 LenC2= 4466 LenP2D= 15585.</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= 140 RedAO= T EigKep= 1.91D-03 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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 11 out of a maximum of 144</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="72">0.00161 0.00261 0.00318 0.00339 0.00405 0.00425 0.00511 0.00685 0.03508 0.03567 0.03697 0.04205 0.04478 0.04777 0.04839 0.05108 0.05150 0.05284 0.05449 0.05531 0.05570 0.05606 0.05632 0.05819 0.06775 0.07803 0.08508 0.12316 0.15738 0.15922 0.15967 0.16000 0.16000 0.16004 0.16012 0.16022 0.16323 0.16555 0.16937 0.17112 0.17732 0.18151 0.18416 0.21626 0.23169 0.24957 0.25305 0.28640 0.28967 0.29095 0.29445 0.29912 0.30834 0.33152 0.33999 0.34037 0.34077 0.34114 0.34187 0.34225 0.34233 0.34268 0.34290 0.34303 0.34395 0.34429 0.34581 0.35738 0.42889 0.52682 0.75123 0.86581</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.84435587D-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">0.00207809 0.00000335 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000324 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="134">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="134">2.78335 1.87442 2.42763 2.42864 2.91365 2.93751 2.94115 2.08827 2.91779 2.08838 2.92652 2.92325 2.09565 2.91711 2.09023 2.08971 2.08710 2.09021 2.09262 2.08935 2.08879 2.08651 2.08946 2.08679 2.08700 1.90999 2.18375 2.05282 2.04661 1.91308 1.95838 1.80285 1.98663 1.88539 1.90711 1.86687 1.89680 1.80623 2.00639 1.93699 1.93770 1.97115 1.90885 1.87064 1.93761 1.89104 1.88114 1.98169 1.89733 1.87539 1.92333 1.90816 1.87441 1.92068 1.96828 1.94327 1.87317 1.86308 1.89102 1.94065 1.93298 1.92832 1.88568 1.87841 1.89607 1.94561 1.92429 1.94748 1.88271 1.88441 1.87665 -1.05602 1.16913 -3.06218 1.98480 -2.12256 -0.06190 -1.16169 1.01414 3.07480 -0.95204 -3.05951 1.00657 3.12190 1.01443 -1.20268 1.00066 -1.10681 2.95927 -1.11457 1.05253 3.08730 1.07076 -3.04533 -1.01055 -3.10329 -0.93619 1.09858 0.97958 -1.16783 3.09191 3.07056 0.92315 -1.10030 -0.99588 3.13989 1.11645 -3.12737 -1.03645 1.09360 1.00457 3.09550 -1.05764 -1.05789 1.03303 -3.12010 1.04978 -3.13657 -1.03482 -3.04678 -0.94995 1.15180 -0.97833 1.11850 -3.06294 0.99444 3.08500 -1.11402 3.12750 -1.06512 1.01904 -1.09938 0.99117 3.07534</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="134">0.00006 -0.00001 0.00019 0.00017 -0.00002 -0.00002 -0.00011 -0.00001 0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00005 0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00004 0.00000 -0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="134">-0.00020 0.00006 0.00013 0.00018 -0.00019 -0.00002 0.00009 -0.00003 0.00014 0.00003 -0.00010 -0.00004 -0.00008 -0.00005 -0.00001 -0.00002 -0.00004 -0.00003 0.00002 -0.00002 0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00007 -0.00017 0.00018 -0.00002 -0.00007 0.00025 0.00009 -0.00005 -0.00028 0.00006 0.00002 -0.00017 -0.00007 0.00007 0.00005 0.00007 0.00003 0.00024 0.00001 -0.00015 -0.00002 -0.00012 0.00008 -0.00005 -0.00017 -0.00003 -0.00001 0.00018 -0.00016 -0.00003 0.00006 0.00016 -0.00004 0.00002 -0.00011 0.00020 -0.00002 0.00006 -0.00017 0.00004 -0.00004 -0.00006 -0.00010 0.00011 -0.00003 0.00014 -0.00270 -0.00263 -0.00239 0.00231 0.00231 0.00227 0.00172 0.00171 0.00168 -0.00045 -0.00028 -0.00049 -0.00068 -0.00052 -0.00072 -0.00052 -0.00036 -0.00057 -0.00121 -0.00120 -0.00121 -0.00114 -0.00114 -0.00114 -0.00149 -0.00148 -0.00149 -0.00118 -0.00117 -0.00126 -0.00124 -0.00122 -0.00131 -0.00104 -0.00103 -0.00112 -0.00112 -0.00104 -0.00100 -0.00134 -0.00127 -0.00122 -0.00110 -0.00102 -0.00098 -0.00201 -0.00187 -0.00170 -0.00190 -0.00176 -0.00159 -0.00208 -0.00194 -0.00177 -0.00110 -0.00103 -0.00097 -0.00113 -0.00106 -0.00099 -0.00093 -0.00086 -0.00080</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="134">0.00008 -0.00003 0.00012 0.00017 0.00000 -0.00004 -0.00046 0.00001 0.00011 -0.00001 0.00008 0.00007 0.00004 -0.00002 -0.00002 0.00001 -0.00004 -0.00007 0.00003 0.00001 -0.00015 0.00005 -0.00003 -0.00007 -0.00004 -0.00017 0.00001 0.00003 -0.00003 -0.00021 0.00016 -0.00019 -0.00007 0.00020 0.00011 0.00007 -0.00008 0.00003 0.00004 0.00010 -0.00015 -0.00012 0.00001 -0.00041 0.00023 0.00015 0.00013 0.00004 -0.00005 -0.00016 0.00009 0.00013 -0.00006 0.00016 0.00001 0.00008 0.00009 -0.00018 -0.00018 0.00005 -0.00025 0.00024 0.00006 -0.00009 -0.00001 0.00005 0.00000 0.00002 -0.00002 -0.00006 0.00001 -0.00274 -0.00287 -0.00277 0.00218 0.00221 0.00201 0.00205 0.00209 0.00189 -0.00019 -0.00015 -0.00006 -0.00018 -0.00014 -0.00005 -0.00042 -0.00038 -0.00029 -0.00023 -0.00001 -0.00007 -0.00044 -0.00022 -0.00029 -0.00015 0.00007 0.00000 0.00037 0.00027 0.00045 0.00042 0.00032 0.00050 0.00046 0.00036 0.00054 -0.00054 -0.00031 -0.00047 -0.00064 -0.00040 -0.00057 -0.00102 -0.00079 -0.00095 0.00026 0.00021 0.00019 0.00027 0.00022 0.00020 0.00067 0.00061 0.00059 -0.00051 -0.00051 -0.00048 -0.00048 -0.00048 -0.00045 -0.00042 -0.00042 -0.00039</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="134">-0.00012 0.00003 0.00025 0.00035 -0.00020 -0.00006 -0.00037 -0.00003 0.00025 0.00002 -0.00002 0.00003 -0.00004 -0.00007 -0.00004 -0.00001 -0.00007 -0.00010 0.00004 -0.00002 -0.00012 0.00003 -0.00005 -0.00009 -0.00006 -0.00011 -0.00016 0.00020 -0.00005 -0.00029 0.00041 -0.00010 -0.00012 -0.00008 0.00017 0.00008 -0.00026 -0.00003 0.00011 0.00016 -0.00008 -0.00009 0.00024 -0.00040 0.00008 0.00013 0.00002 0.00012 -0.00010 -0.00033 0.00006 0.00012 0.00012 0.00000 -0.00002 0.00014 0.00026 -0.00022 -0.00016 -0.00007 -0.00005 0.00022 0.00013 -0.00026 0.00003 0.00001 -0.00007 -0.00008 0.00009 -0.00010 0.00015 -0.00543 -0.00550 -0.00516 0.00448 0.00452 0.00429 0.00377 0.00380 0.00357 -0.00063 -0.00044 -0.00055 -0.00085 -0.00066 -0.00077 -0.00094 -0.00074 -0.00086 -0.00144 -0.00121 -0.00128 -0.00158 -0.00136 -0.00143 -0.00164 -0.00142 -0.00149 -0.00081 -0.00090 -0.00081 -0.00082 -0.00091 -0.00082 -0.00058 -0.00067 -0.00058 -0.00166 -0.00135 -0.00147 -0.00198 -0.00167 -0.00179 -0.00212 -0.00181 -0.00194 -0.00174 -0.00166 -0.00151 -0.00162 -0.00154 -0.00139 -0.00141 -0.00133 -0.00118 -0.00161 -0.00154 -0.00144 -0.00161 -0.00154 -0.00144 -0.00136 -0.00128 -0.00119</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="134">2.78323 1.87445 2.42788 2.42898 2.91345 2.93745 2.94078 2.08824 2.91804 2.08841 2.92650 2.92328 2.09561 2.91704 2.09019 2.08971 2.08703 2.09011 2.09266 2.08933 2.08867 2.08654 2.08941 2.08670 2.08693 1.90988 2.18359 2.05302 2.04656 1.91280 1.95879 1.80275 1.98651 1.88531 1.90728 1.86695 1.89654 1.80619 2.00650 1.93715 1.93761 1.97107 1.90910 1.87024 1.93769 1.89117 1.88115 1.98181 1.89723 1.87506 1.92340 1.90829 1.87453 1.92068 1.96826 1.94341 1.87343 1.86286 1.89086 1.94058 1.93293 1.92853 1.88581 1.87815 1.89610 1.94562 1.92422 1.94740 1.88280 1.88431 1.87681 -1.06145 1.16362 -3.06734 1.98928 -2.11804 -0.05761 -1.15792 1.01794 3.07837 -0.95268 -3.05995 1.00602 3.12104 1.01377 -1.20345 0.99972 -1.10755 2.95841 -1.11600 1.05132 3.08602 1.06918 -3.04669 -1.01198 -3.10493 -0.93761 1.09709 0.97877 -1.16873 3.09110 3.06974 0.92224 -1.10111 -0.99646 3.13922 1.11587 -3.12903 -1.03780 1.09213 1.00259 3.09383 -1.05943 -1.06001 1.03122 -3.12204 1.04804 -3.13823 -1.03634 -3.04840 -0.95148 1.15041 -0.97974 1.11718 -3.06412 0.99283 3.08346 -1.11546 3.12590 -1.06666 1.01760 -1.10074 0.98989 3.07415</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">0.000193 0.000029 0.009284 0.002078</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.212068e-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="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">5 26 4 4 6 6 7 12 8 13 9 10 14 11 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4729 0.9919 1.2846 1.2852 1.5418 1.5545 1.5564 1.1051 1.544 1.1051 1.5486 1.5469 1.109 1.5437 1.1061 1.1058 1.1044 1.1061 1.1074 1.1056 1.1053 1.1041 1.1057 1.1043 1.1044</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">5 2 2 3 1 1 1 6 6 7 4 4 4 5 5 8 5 5 5 9 9 10 6 6 6 11 11 15 7 7 7 17 17 18 7 7 7 20 20 21 8 8 8 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">26 3 6 6 6 7 12 7 12 12 5 8 13 8 13 13 9 10 14 10 14 14 11 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">109.4344 125.1196 117.6177 117.2621 109.6115 112.2071 103.2959 113.8255 108.0251 109.2694 106.9636 108.6785 103.4893 114.9574 110.9812 111.0219 112.9386 109.3693 107.1796 111.0169 108.3484 107.7813 113.5427 108.7087 107.4518 110.1989 109.3297 107.3961 110.0468 112.774 111.3413 107.325 106.7465 108.3472 111.1909 110.7518 110.4846 108.0415 107.625 108.6367 111.4751 110.2535 111.5826 107.8713 107.9687 107.5243</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">26 26 26 2 2 2 3 3 3 1 1 1 7 7 7 12 12 12 1 1 1 6 6 6 12 12 12 4 4 4 5 5 5 13 13 13 5 5 5 10 10 10 14 14 14 5 5 5 9 9 9 14 14 14 6 6 6 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">6 7 12 5 8 13 5 8 13 4 8 13 4 8 13 4 8 13 9 10 14 9 10 14 9 10 14 11 15 16 11 15 16 11 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-60.5055 66.9861 -175.4498 113.7207 -121.6138 -3.5466 -66.5597 58.1059 176.1731 -54.5481 -175.297 57.6723 178.8714 58.1226 -68.9082 57.3333 -63.4155 169.5537 -63.8601 60.3054 176.8894 61.3501 -174.4845 -57.9005 -177.8054 -53.64 62.944 56.1256 -66.912 177.1532 175.9301 52.8925 -63.0423 -57.0598 179.9025 63.9678 -179.1853 -59.384 62.6589 57.5576 177.3588 -60.5982 -60.6128 59.1885 -178.7686 60.148 -179.7124 -59.2911 -174.5675 -54.4279 65.9934 -56.0542 64.0854 -175.4933 56.9774 176.7574 -63.8285 179.1928 -61.0272 58.3869 -62.9901 56.79</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.0247"
                                 y3="-1.6309"
                                 z3="-0.3354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.1972"
                                 y3="-1.1616"
                                 z3="-1.0523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.8818"
                                 y3="-1.0757"
                                 z3="1.1266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.6141"
                                 y3="-0.7510"
                                 z3="-0.0390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.7714"
                                 y3="-0.3937"
                                 z3="0.3359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.5181"
                                 y3="0.2275"
                                 z3="-0.2334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.0384"
                                 y3="0.4943"
                                 z3="0.2081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.9343" y3="1.5279" z3="0.4695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.2945"
                                 y3="0.8562"
                                 z3="-1.2611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.2961"
                                 y3="-0.1602"
                                 z3="0.7886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.2796"
                                 y3="2.0672"
                                 z3="-0.0075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.6410"
                                 y3="-0.6377"
                                 z3="1.3977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.4438"
                                 y3="0.3786"
                                 z3="-1.3166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.8728"
                                 y3="1.4236"
                                 z3="0.7657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.9715"
                                 y3="1.3933"
                                 z3="1.5578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.1793"
                                 y3="2.2987"
                                 z3="0.2763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.1894"
                                 y3="1.4839"
                                 z3="-1.3432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.4698"
                                 y3="1.4327"
                                 z3="-1.6893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.4621"
                                 y3="-0.0284"
                                 z3="-1.8832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.1394"
                                 y3="-0.4287"
                                 z3="1.8385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.1480"
                                 y3="0.5267"
                                 z3="0.7426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.5673"
                                 y3="-1.0696"
                                 z3="0.2423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.2955"
                                 y3="2.1751"
                                 z3="-1.0968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.4590"
                                 y3="3.0549"
                                 z3="0.4301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.1118"
                                 y3="1.4234"
                                 z3="0.2921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.9529"
                                 y3="-1.4820"
                                 z3="-1.2931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C7H15NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.07979999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15NO3/c1-4-6(8(10)11)7(9)5(2)3/h5-7,9H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,8,7,6,5,4,1,2,3/E:(2,3)(10,11)/CRV:10.1,11.1/rA:26OO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s4s5;s5;s6;s7;s7;s8;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.333891 0.000000 3.300520 2.203284 0.000000 2.797381 1.239102 1.239240 0.000000 1.430199 3.365911 2.851281 2.441070 0.000000 2.417496 2.327998 2.325426 1.482049 1.540390 0.000000 2.416496 4.719208 4.321633 3.866857 1.552471 2.608025 0.000000 3.803099 3.338293 2.847502 2.431889 2.572899 1.535686 3.158101 0.000000 2.941935 4.928538 5.184094 4.399292 2.536236 3.059763 1.534636 3.724420 0.000000 2.930118 5.879461 5.269064 5.014382 2.575572 3.967734 1.532044 4.565938 2.497507 0.000000 4.970097 3.394635 3.364855 2.895882 3.934788 2.557031 4.600611 1.525846 4.894939 6.056692 0.000000 2.034037 3.785809 2.574851 2.676270 1.097251 2.180039 2.156223 2.834246 3.469152 2.765604 4.221490 0.000000 2.675320 2.348719 3.186230 2.068299 2.191783 1.096209 2.915375 2.179824 2.780192 4.325393 2.816962 3.094686 0.000000 3.355840 5.152988 4.524795 4.187469 2.168038 2.853990 1.096330 2.824610 2.146553 2.129490 4.272527 2.483085 3.285519 0.000000 4.088375 3.852593 2.666560 2.749678 2.779228 2.184733 3.418975 1.097223 4.347577 4.606239 2.148355 2.598220 3.093583 2.952691 0.000000 4.155183 4.220281 3.874028 3.385075 2.855941 2.159734 2.859843 1.096122 3.250245 4.288012 2.131993 3.248519 2.508799 2.283950 1.757718 0.000000 3.924738 6.008224 6.194234 5.456128 3.491630 4.068876 2.170401 4.504744 1.096172 2.694257 5.659885 4.302100 3.797702 2.486872 5.073174 3.825548 0.000000 3.378876 4.536855 5.045254 4.123406 2.815126 2.742973 2.191809 3.232519 1.093544 3.465933 4.158009 3.808285 2.216280 2.487874 4.062654 2.707964 1.754831 0.000000 2.651379 4.866581 5.387504 4.531957 2.813595 3.415980 2.196878 4.415065 1.094356 2.802043 5.513031 3.801573 2.988468 3.077702 5.064713 4.129870 1.762843 1.776814 0.000000 3.262374 6.113360 5.112520 5.121000 2.804720 4.254489 2.173093 4.722020 3.460108 1.094960 6.245222 2.545582 4.842077 2.487205 4.505327 4.570881 3.712648 4.324089 3.803949 0.000000 3.946178 6.806878 6.250890 5.953588 3.523346 4.776462 2.176500 5.187172 2.749336 1.095300 6.652055 3.752870 5.034567 2.445710 5.255933 4.699249 2.487108 3.729307 3.169420 1.769480 0.000000 2.667135 5.908800 5.520391 5.198802 2.877961 4.312685 2.187347 5.202214 2.754803 1.094989 6.639891 3.175645 4.540526 3.059628 5.328895 5.038215 3.029353 3.793691 2.612148 1.772486 1.770787 0.000000 5.107748 3.338444 3.960095 3.185170 4.249381 2.774483 4.828099 2.173713 4.778555 6.346208 1.094746 4.770472 2.589308 4.626919 3.067750 2.525665 5.533769 3.883259 5.301754 6.703275 6.900674 6.833278 0.000000 5.888877 4.477155 4.228490 3.926676 4.726225 3.493067 5.180016 2.158238 5.503653 6.602012 1.095093 4.917473 3.778171 4.640933 2.499055 2.406766 6.125117 4.749617 6.251026 6.742488 7.081095 7.305002 1.769803 0.000000 5.180071 3.053871 2.907712 2.660967 4.287542 2.904067 5.234008 2.187212 5.653514 6.619327 1.093981 4.421990 3.285993 5.007048 2.486722 3.060385 6.510222 4.991702 6.156948 6.700681 7.328828 7.129369 1.777763 1.762664 0.000000 0.971862 3.175495 3.749073 2.949003 1.967481 2.491826 2.708814 3.965827 2.695940 3.401649 4.969773 2.837345 2.326619 3.677959 4.483112 4.247186 3.714970 2.986576 2.176891 3.961962 4.288078 3.059839 4.895408 5.932448 5.241755 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6186885 0.7289217 0.6178699</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   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">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>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="140">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">1.13228 0.85950 0.94326 0.90604 1.34303 1.11013 1.01465 0.52198 0.37292 0.20387 1.13266 0.85889 0.98554 0.91837 1.13861 1.13136 1.05746 0.34597 0.35981 0.26297 1.13265 0.85888 0.98437 0.92181 1.21500 1.15320 0.96112 0.39432 0.37233 0.20210 1.15957 0.83056 0.90406 0.55730 1.00615 0.99632 0.95530 0.21134 0.23125 0.00444 1.17441 0.81400 0.74153 0.57634 0.87832 0.76707 0.91727 0.04128 0.04757 0.17479 1.17434 0.81387 0.74342 0.58270 0.81984 0.83771 0.95535 0.01301 0.05664 0.20159 1.17431 0.81414 0.72637 0.53922 0.85843 0.89768 0.87020 0.02909 0.11564 0.02375 1.17423 0.81425 0.72512 0.61470 0.89978 0.86608 0.92065 0.09687 0.13485 0.16661 1.17421 0.81431 0.72369 0.69424 0.92540 0.92149 0.88022 0.24107 0.24388 0.13784 1.17422 0.81429 0.72553 0.69340 0.87800 0.92388 0.92170 0.15565 0.19451 0.22717 1.17419 0.81435 0.72339 0.69101 0.88202 0.92608 0.92459 0.14394 0.21284 0.20787 0.51761 0.20544 0.51614 0.19747 0.52241 0.26247 0.51307 0.24338 0.51658 0.26052 0.51339 0.25290 0.51903 0.26001 0.51514 0.27068 0.51532 0.26690 0.51433 0.27295 0.51143 0.25081 0.51426 0.26495 0.51370 0.25936 0.51373 0.24597 0.49814 0.16257</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.7268 4.4529 -0.9145</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3010</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.8848 -72.1040 -67.3311</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.4030 1.3909 2.0839</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.1115 -1.3307 3.4422 4.4030 1.3909 2.0839</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.8117 -4.5432 1.1013 6.0000 12.3426 2.6954 -3.3022 -6.8874 -0.8363 -1.8066</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1673.1329 -644.3202 -315.4982 -10.5264 13.7436 -22.7282 14.0819 -3.4688 9.3046 -395.1416 -346.8194 -155.6371 3.1840 6.7341 9.9092</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="-0.998112"
                                 y3="-1.707516"
                                 z3="-0.37116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.21199"
                                 y3="-1.301857"
                                 z3="-1.031735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.94761"
                                 y3="-1.082659"
                                 z3="1.22296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.647511"
                                 y3="-0.797616"
                                 z3="0.006252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.793674"
                                 y3="-0.407201"
                                 z3="0.289733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.526139"
                                 y3="0.235883"
                                 z3="-0.221041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.036524"
                                 y3="0.520579"
                                 z3="0.159757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.920759"
                                 y3="1.555303"
                                 z3="0.477118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.345691"
                                 y3="0.913611"
                                 z3="-1.305933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.257479"
                                 y3="-0.161789"
                                 z3="0.820512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.284238"
                                 y3="2.1131"
                                 z3="0.015918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.652322"
                                 y3="-0.680941"
                                 z3="1.350982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.507404"
                                 y3="0.35863"
                                 z3="-1.319168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.81579"
                                 y3="1.445663"
                                 z3="0.730119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.925846"
                                 y3="1.390245"
                                 z3="1.570822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.129312"
                                 y3="2.295943"
                                 z3="0.258212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.224491"
                                 y3="1.581629"
                                 z3="-1.341448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.50718"
                                 y3="1.446262"
                                 z3="-1.792371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.5956"
                                 y3="0.024813"
                                 z3="-1.917358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.07456"
                                 y3="-0.356157"
                                 z3="1.893448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.155905"
                                 y3="0.476617"
                                 z3="0.736566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.46721"
                                 y3="-1.131558"
                                 z3="0.336085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.307237"
                                 y3="2.272674"
                                 z3="-1.077961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.485428"
                                 y3="3.082933"
                                 z3="0.50417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.112036"
                                 y3="1.430707"
                                 z3="0.278159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.06277"
                                 y3="-1.572797"
                                 z3="-1.351739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H15NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.07979999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15NO3/c1-4-6(8(10)11)7(9)5(2)3/h5-7,9H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,8,7,6,5,4,1,2,3/E:(2,3)(10,11)/CRV:10.1,11.1/rA:26OO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s4s5;s5;s6;s7;s7;s8;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.302374 0.000000 3.407190 2.280700 0.000000 2.823062 1.284645 1.285180 0.000000 1.472886 3.403043 2.973516 2.488407 0.000000 2.474404 2.421563 2.417493 1.541836 1.554462 0.000000 2.514871 4.773970 4.424262 3.915777 1.556388 2.606395 0.000000 3.879127 3.479552 2.927379 2.507211 2.612626 1.544027 3.149110 0.000000 3.091937 5.075031 5.367758 4.538258 2.588329 3.143837 1.548646 3.776339 0.000000 2.985647 5.886056 5.301218 5.012605 2.532249 3.944456 1.546918 4.530342 2.551394 0.000000 5.051807 3.572776 3.432658 2.979560 3.987535 2.582829 4.607146 1.543670 4.962087 6.044263 0.000000 2.034503 3.777190 2.633898 2.666673 1.105063 2.168085 2.186019 2.870367 3.531189 2.708829 4.267604 0.000000 2.726583 2.396967 3.257902 2.096065 2.206323 1.105125 2.947035 2.197620 2.906601 4.361583 2.831565 3.091177 0.000000 3.438597 5.184207 4.560536 4.189359 2.161427 2.802303 1.108972 2.750405 2.170111 2.161144 4.214947 2.502313 3.283055 0.000000 4.131468 3.959152 2.698196 2.784854 2.797990 2.168661 3.394563 1.106101 4.382448 4.524597 2.187573 2.613188 3.096993 2.868173 0.000000 4.206528 4.352663 3.956248 3.455216 2.856552 2.151976 2.802224 1.105828 3.237752 4.222202 2.176199 3.266028 2.526711 2.174648 1.782611 0.000000 4.088606 6.161635 6.358086 5.586905 3.539077 4.139271 2.188769 4.526696 1.104445 2.777529 5.698333 4.357116 3.927246 2.508847 5.073780 3.783802 0.000000 3.496471 4.686465 5.236720 4.268736 2.877425 2.840507 2.224387 3.325261 1.106092 3.532214 4.253168 3.890559 2.337823 2.541298 4.151364 2.757709 1.780677 0.000000 2.818449 5.065304 5.632837 4.730819 2.881809 3.559114 2.207432 4.521139 1.107365 2.822913 5.649010 3.867359 3.177719 3.104199 5.141244 4.161284 1.775065 1.794658 0.000000 3.356524 6.115444 5.118550 5.104346 2.788718 4.217417 2.202697 4.649973 3.518466 1.105636 6.191855 2.503395 4.864390 2.486845 4.376900 4.469053 3.773864 4.392114 3.859635 0.000000 3.996141 6.843971 6.318292 5.986372 3.505052 4.785028 2.196911 5.196478 2.763990 1.105341 6.683775 3.740660 5.097687 2.532830 5.230190 4.679942 2.531151 3.788334 3.111590 1.789189 0.000000 2.632179 5.844078 5.487187 5.136212 2.770313 4.257595 2.192604 5.147173 2.852498 1.104133 6.611314 3.025998 4.556103 3.086183 5.213732 4.968783 3.199128 3.875203 2.678601 1.783480 1.794690 0.000000 5.221763 3.576099 4.084339 3.322264 4.320644 2.838158 4.844589 2.203455 4.852707 6.363715 1.105696 4.835555 2.638399 4.577384 3.114960 2.555240 5.580948 3.967760 5.458505 6.686087 6.949139 6.850734 0.000000 5.987458 4.654047 4.261227 4.001085 4.793697 3.531351 5.208870 2.186910 5.596619 6.603732 1.104284 4.972857 3.828704 4.607839 2.536777 2.496223 6.185742 4.888120 6.405681 6.683629 7.138220 7.295484 1.786452 0.000000 5.211849 3.161141 2.926695 2.680333 4.316550 2.892000 5.229724 2.203816 5.706445 6.587936 1.104391 4.447516 3.238041 4.948531 2.540087 3.105748 6.541978 5.062064 6.274866 6.638977 7.344616 7.060810 1.787644 1.781451 0.000000 0.991900 3.301494 3.991453 3.129004 2.031122 2.659781 2.759536 4.130873 2.798251 3.395050 5.163214 2.875514 2.489360 3.743297 4.612545 4.356622 3.824075 3.083241 2.285137 4.007337 4.257769 2.970652 5.120503 6.140841 5.395054 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5110518 0.7168051 0.6007136</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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 4656 NPrTT= 23281 LenC2= 4455 LenP2D= 15480.</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= 140 RedAO= T EigKep= 2.16D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26.</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">-554.964719174414</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.079131079997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114411905583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.256874767464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177743687467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.802573658424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.454301109040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.264262447726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.461688789302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.268812924767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004550477041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.339804267954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070991343187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.368208983577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028404715623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.372948144162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004739160585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.373251958280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000303814118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.373257810042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005851762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.373320200912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062390869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.373320111445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000089467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.373320053425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000058020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.373320365191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000311766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.373320396133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.373320396750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.373320396790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.373320396803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-555.373320397</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.535675288305e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.691695174458e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.859331642305e+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=50194007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79082 IEndB=       79082 NGot=   983040000 MDV=   934247534</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   934247534 LenY=   934227493</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=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.07282340e+00 1.75190137e+00 -3.59774641e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001230656 -0.029197288 0.006839983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030506582 -0.022046449 -0.052075450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014670551 -0.016713879 0.057731522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021658756 0.015491755 -0.004084050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015706448 0.013197722 0.006510040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017279662 0.020642904 0.011476503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001455397 0.007380717 -0.008095648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000367452 0.007447478 -0.000052151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000976825 0.008266951 -0.000161731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003845640 -0.004600099 0.004704478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002680866 0.002661285 -0.000579802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005096393 -0.003452347 0.003061417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000304789 0.000248515 -0.004664629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003115064 0.007088575 0.004346863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002021110 -0.005004881 0.004806364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007104629 0.001639393 -0.002108627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005008396 0.002266264 -0.001103481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005874187 0.004161861 -0.004857983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001918673 -0.006579625 -0.003787551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000555595 -0.003192922 0.007176111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003978014 0.005101805 -0.000647854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000415845 -0.005376326 -0.002492144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001817425 0.000773482 -0.006939065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001793447 0.005498905 0.002043394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005241523 -0.004295458 0.000684767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000863227 -0.001408338 -0.017731278</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057731522</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012527332</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">-555.386901708447</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.386936087104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034378657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.386936253222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.386935998809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000254413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.386936330934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000332125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.386936366848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.386936367164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.386936367191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.386936367210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-555.386936367</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">5.527797986033e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.665629775865e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.735369984638e+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=50194007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79082 IEndB=       79082 NGot=   983040000 MDV=   934247534</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   934247534 LenY=   934227493</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=   9870 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="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="140">-18.802106 -18.801796 -18.773044 -14.202665 -9.972287 -9.970111 -9.924921 -9.924893 -9.905190 -9.900606 -9.890485 -1.109195 -0.956249 -0.944017 -0.778716 -0.734239 -0.685111 -0.635228 -0.624276 -0.584626 -0.533834 -0.525971 -0.481454 -0.474026 -0.454722 -0.434691 -0.432867 -0.414126 -0.404539 -0.391816 -0.374410 -0.355967 -0.350157 -0.344856 -0.330108 -0.324399 -0.320198 -0.310043 -0.304272 -0.282166 -0.269650 -0.249443 -0.241987 -0.232703 -0.122874 0.020614 0.042286 0.066406 0.074103 0.083887 0.099536 0.103107 0.111526 0.122146 0.127178 0.135019 0.140952 0.149288 0.153883 0.163145 0.170974 0.175418 0.178699 0.182222 0.196888 0.201758 0.209203 0.221176 0.225012 0.250222 0.259174 0.268947 0.280032 0.294751 0.304541 0.309953 0.329901 0.333309 0.348507 0.355324 0.373418 0.377492 0.407770 0.425261 0.433075 0.446275 0.469501 0.474984 0.511729 0.518518 0.537389 0.565003 0.590049 0.617469 0.650790 0.670253 0.699270 0.715581 0.732115 0.755392 0.799229 0.840686 0.854735 0.872869 0.885649 0.895870 0.947035 0.957481 0.993277 1.023062 1.040835 1.055337 1.073853 1.079019 1.093196 1.108665 1.119851 1.134801 1.152340 1.178566 1.203729 1.237547 1.270291 1.308806 1.328294 1.432576 1.623339 1.679316 1.765321 22.431400 22.527542 22.595280 22.619442 22.628843 22.639876 22.655757 31.282911 41.462262 41.500058 41.554192</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.527797986033D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1348.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 17:45:36 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O N C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.407647 -0.191633 -0.195759 0.143709 -0.132584 -0.198485 -0.048831 -0.413146 -0.756339 -0.708355 -0.700278 0.276953 0.286393 0.215115 0.243552 0.222907 0.233709 0.220966 0.214181 0.217782 0.212712 0.237760 0.220790 0.226941 0.240303 0.339286</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.417374 -0.202158 -0.213175 0.143315 -0.114735 -0.148553 -0.049284 -0.395012 -0.734937 -0.701358 -0.689223 0.260038 0.265407 0.209696 0.235359 0.213842 0.232358 0.219947 0.208863 0.216401 0.210530 0.237266 0.215534 0.224406 0.238408 0.334441</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.23087736e+00 1.81256872e+00 -4.28916653e-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">-3.1286 4.6071 -1.0902</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6747</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.5816 -72.7125 -67.3132</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.0847 1.2813 1.9181</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.7125 -1.8434 3.5559 5.0847 1.2813 1.9181</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.5437 -1.7078 -1.3401 3.4844 13.5141 0.0205 -4.7792 -6.3084 -1.3994 -2.2374</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1691.0190 -690.9516 -328.8843 1.5673 -0.4972 -10.3025 13.7282 -16.5918 10.6264 -404.7953 -351.0301 -164.2187 3.6136 4.9673 14.3284</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">-555.3869364</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.846E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.182E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.273187,-1.3705399,2.6437269,3.7803158,0.9526402,1.4260519</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H15N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2308774 1.8125687 -0.4289167</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.99811244"
                        y3="-1.70751577"
                        z3="-0.37115979">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000050399 -0.000078098 -0.000017742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000106864 -0.000069315 -0.000142949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000039328 -0.000052686 0.000159147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000145543 0.000153937 -0.000014682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000078920 0.000176192 0.000006056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000083411 -0.000066633 0.000012445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000029332 -0.000034286 -0.000012852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000094187 0.000084806 0.000014103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000028007 0.000040047 0.000010037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000057744 0.000034594 0.000010039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000282 0.000015679 0.000017225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002316 -0.000015139 -0.000008094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000013074 0.000001102 -0.000005688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000025358 -0.000028695 0.000016607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007937 -0.000008528 -0.000022625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000010185 -0.000020543 -0.000001584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009880 -0.000042301 -0.000012188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000020308 -0.000033591 0.000009025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005691 0.000004589 -0.000006058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005236 -0.000008390 -0.000011472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000048920 -0.000031321 -0.000009443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000543 -0.000016447 0.000008604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003522 -0.000007693 0.000018449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000019076 -0.000022551 -0.000020956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000022871 0.000016473 -0.000006934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000010665 0.000008799 0.000011529</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.21198965"
                        y3="-1.30185746"
                        z3="-1.03173479"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.94761023"
                        y3="-1.08265879"
                        z3="1.22295984"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.64751052"
                        y3="-0.7976156"
                        z3="0.00625233"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.79367429"
                        y3="-0.40720089"
                        z3="0.28973261"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.52613856"
                        y3="0.23588337"
                        z3="-0.22104103"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.03652364"
                        y3="0.52057871"
                        z3="0.15975676"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.92075886"
                        y3="1.55530303"
                        z3="0.47711814"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.34569106"
                        y3="0.91361084"
                        z3="-1.30593322"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.25747869"
                        y3="-0.16178915"
                        z3="0.8205123"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.2842379"
                        y3="2.11309979"
                        z3="0.01591798"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.65232225"
                        y3="-0.6809405"
                        z3="1.35098239"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.50740358"
                        y3="0.3586296"
                        z3="-1.31916845"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.81578975"
                        y3="1.44566329"
                        z3="0.73011885"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.92584567"
                        y3="1.39024451"
                        z3="1.5708221"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.12931249"
                        y3="2.29594339"
                        z3="0.25821186"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.22449118"
                        y3="1.58162936"
                        z3="-1.34144798"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.50718041"
                        y3="1.44626216"
                        z3="-1.79237123"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.59560023"
                        y3="0.02481252"
                        z3="-1.91735786"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.07455995"
                        y3="-0.35615744"
                        z3="1.89344848"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.15590451"
                        y3="0.47661718"
                        z3="0.73656649"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.46721005"
                        y3="-1.13155833"
                        z3="0.33608511"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.30723702"
                        y3="2.27267401"
                        z3="-1.07796068"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.48542825"
                        y3="3.08293262"
                        z3="0.50417027"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.11203568"
                        y3="1.43070656"
                        z3="0.27815861"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.06276997"
                        y3="-1.57279699"
                        z3="-1.3517391"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.07979999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H15NO3/c1-4-6(8(10)11)7(9)5(2)3/h5-7,9H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,8,7,6,5,4,1,2,3/E:(2,3)(10,11)/CRV:10.1,11.1/rA:26OO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s4s5;s5;s6;s7;s7;s8;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226828</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H15NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.99811"
                        y3="-1.70752"
                        z3="-0.37116"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.21199"
                        y3="-1.30186"
                        z3="-1.03174"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.94761"
                        y3="-1.08266"
                        z3="1.22296"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.64751"
                        y3="-0.79762"
                        z3="0.00625"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.79367"
                        y3="-0.4072"
                        z3="0.28973"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.52614"
                        y3="0.23588"
                        z3="-0.22104"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.03652"
                        y3="0.52058"
                        z3="0.15976"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.92076"
                        y3="1.5553"
                        z3="0.47712"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.34569"
                        y3="0.91361"
                        z3="-1.30593"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.25748"
                        y3="-0.16179"
                        z3="0.82051"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.28424"
                        y3="2.1131"
                        z3="0.01592"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.65232"
                        y3="-0.68094"
                        z3="1.35098"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.5074"
                        y3="0.35863"
                        z3="-1.31917"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.81579"
                        y3="1.44566"
                        z3="0.73012"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.92585"
                        y3="1.39025"
                        z3="1.57082"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.12931"
                        y3="2.29594"
                        z3="0.25821"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.22449"
                        y3="1.58163"
                        z3="-1.34145"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.50718"
                        y3="1.44626"
                        z3="-1.79237"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.5956"
                        y3="0.02481"
                        z3="-1.91736"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.07456"
                        y3="-0.35616"
                        z3="1.89345"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.1559"
                        y3="0.47662"
                        z3="0.73657"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.46721"
                        y3="-1.13156"
                        z3="0.33609"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.30724"
                        y3="2.27267"
                        z3="-1.07796"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.48543"
                        y3="3.08293"
                        z3="0.50417"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.11204"
                        y3="1.43071"
                        z3="0.27816"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.06277"
                        y3="-1.5728"
                        z3="-1.35174"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <formula concise="C7H15NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.07979999999998</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/C7H15NO3/c1-4-6(8(10)11)7(9)5(2)3/h5-7,9H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,8,7,6,5,4,1,2,3/E:(2,3)(10,11)/CRV:10.1,11.1/rA:26OO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s4s5;s5;s6;s7;s7;s8;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7756.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=000226828-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000226828</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000324 0.000077 0.012472 0.005021</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">-2.042369e-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">683.9260218924</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.998112"
                                 y3="-1.707516"
                                 z3="-0.37116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.21199"
                                 y3="-1.301857"
                                 z3="-1.031735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.94761"
                                 y3="-1.082659"
                                 z3="1.22296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.647511"
                                 y3="-0.797616"
                                 z3="0.006252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.793674"
                                 y3="-0.407201"
                                 z3="0.289733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.526139"
                                 y3="0.235883"
                                 z3="-0.221041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.036524"
                                 y3="0.520579"
                                 z3="0.159757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.920759"
                                 y3="1.555303"
                                 z3="0.477118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.345691"
                                 y3="0.913611"
                                 z3="-1.305933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.257479"
                                 y3="-0.161789"
                                 z3="0.820512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.284238"
                                 y3="2.1131"
                                 z3="0.015918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.652322"
                                 y3="-0.680941"
                                 z3="1.350982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.507404"
                                 y3="0.35863"
                                 z3="-1.319168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.81579"
                                 y3="1.445663"
                                 z3="0.730119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.925846"
                                 y3="1.390245"
                                 z3="1.570822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.129312"
                                 y3="2.295943"
                                 z3="0.258212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.224491"
                                 y3="1.581629"
                                 z3="-1.341448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.50718"
                                 y3="1.446262"
                                 z3="-1.792371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.5956"
                                 y3="0.024813"
                                 z3="-1.917358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.07456"
                                 y3="-0.356157"
                                 z3="1.893448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.155905"
                                 y3="0.476617"
                                 z3="0.736566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.46721"
                                 y3="-1.131558"
                                 z3="0.336085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.307237"
                                 y3="2.272674"
                                 z3="-1.077961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.485428"
                                 y3="3.082933"
                                 z3="0.50417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.112036"
                                 y3="1.430707"
                                 z3="0.278159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.06277"
                                 y3="-1.572797"
                                 z3="-1.351739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H15NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.07979999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15NO3/c1-4-6(8(10)11)7(9)5(2)3/h5-7,9H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,8,7,6,5,4,1,2,3/E:(2,3)(10,11)/CRV:10.1,11.1/rA:26OO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s4s5;s5;s6;s7;s7;s8;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.302374 0.000000 3.407190 2.280700 0.000000 2.823062 1.284645 1.285180 0.000000 1.472886 3.403043 2.973515 2.488407 0.000000 2.474404 2.421562 2.417493 1.541836 1.554462 0.000000 2.514872 4.773971 4.424262 3.915778 1.556389 2.606396 0.000000 3.879127 3.479551 2.927379 2.507212 2.612626 1.544027 3.149110 0.000000 3.091937 5.075031 5.367758 4.538258 2.588330 3.143837 1.548646 3.776339 0.000000 2.985648 5.886057 5.301218 5.012606 2.532250 3.944457 1.546918 4.530342 2.551394 0.000000 5.051807 3.572776 3.432659 2.979561 3.987535 2.582829 4.607146 1.543670 4.962087 6.044263 0.000000 2.034502 3.777189 2.633897 2.666673 1.105063 2.168085 2.186020 2.870367 3.531188 2.708830 4.267604 0.000000 2.726583 2.396966 3.257901 2.096065 2.206324 1.105125 2.947035 2.197620 2.906601 4.361583 2.831565 3.091177 0.000000 3.438597 5.184207 4.560535 4.189360 2.161427 2.802303 1.108971 2.750406 2.170111 2.161143 4.214948 2.502314 3.283055 0.000000 4.131468 3.959152 2.698196 2.784855 2.797990 2.168661 3.394563 1.106101 4.382448 4.524598 2.187573 2.613189 3.096993 2.868174 0.000000 4.206528 4.352663 3.956248 3.455216 2.856551 2.151976 2.802223 1.105828 3.237751 4.222201 2.176199 3.266028 2.526710 2.174648 1.782611 0.000000 4.088606 6.161634 6.358085 5.586905 3.539077 4.139272 2.188769 4.526696 1.104445 2.777529 5.698333 4.357116 3.927246 2.508847 5.073780 3.783801 0.000000 3.496471 4.686465 5.236720 4.268736 2.877425 2.840507 2.224387 3.325261 1.106092 3.532213 4.253167 3.890558 2.337822 2.541298 4.151364 2.757708 1.780678 0.000000 2.818450 5.065304 5.632837 4.730820 2.881809 3.559115 2.207432 4.521139 1.107365 2.822913 5.649010 3.867359 3.177719 3.104199 5.141244 4.161284 1.775064 1.794658 0.000000 3.356525 6.115444 5.118550 5.104346 2.788718 4.217417 2.202696 4.649972 3.518466 1.105636 6.191855 2.503396 4.864390 2.486844 4.376900 4.469052 3.773864 4.392113 3.859635 0.000000 3.996142 6.843971 6.318292 5.986373 3.505052 4.785029 2.196911 5.196479 2.763990 1.105341 6.683775 3.740661 5.097687 2.532830 5.230190 4.679942 2.531151 3.788334 3.111590 1.789189 0.000000 2.632179 5.844078 5.487186 5.136212 2.770313 4.257596 2.192604 5.147172 2.852498 1.104132 6.611314 3.025998 4.556104 3.086182 5.213733 4.968782 3.199127 3.875203 2.678601 1.783480 1.794690 0.000000 5.221763 3.576099 4.084339 3.322264 4.320644 2.838158 4.844589 2.203455 4.852707 6.363715 1.105696 4.835555 2.638398 4.577385 3.114960 2.555241 5.580948 3.967760 5.458505 6.686087 6.949139 6.850734 0.000000 5.987458 4.654047 4.261228 4.001086 4.793697 3.531351 5.208870 2.186910 5.596619 6.603732 1.104284 4.972858 3.828703 4.607839 2.536777 2.496223 6.185741 4.888119 6.405680 6.683629 7.138221 7.295484 1.786452 0.000000 5.211850 3.161141 2.926695 2.680334 4.316551 2.892001 5.229725 2.203816 5.706445 6.587937 1.104391 4.447516 3.238041 4.948531 2.540087 3.105748 6.541978 5.062064 6.274866 6.638977 7.344616 7.060810 1.787644 1.781451 0.000000 0.991900 3.301494 3.991453 3.129004 2.031122 2.659781 2.759536 4.130873 2.798251 3.395050 5.163215 2.875513 2.489361 3.743297 4.612545 4.356622 3.824075 3.083241 2.285137 4.007337 4.257769 2.970652 5.120503 6.140841 5.395054 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H15NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.992244"
                                 y3="-1.719506"
                                 z3="0.337812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.207339"
                                 y3="-1.360492"
                                 z3="1.072285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.998581"
                                 y3="-1.140426"
                                 z3="-1.188154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.674611"
                                 y3="-0.849347"
                                 z3="0.020979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.753291"
                                 y3="-0.423243"
                                 z3="-0.319454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.56371"
                                 y3="0.20093"
                                 z3="0.221164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.984935"
                                 y3="0.522993"
                                 z3="-0.219273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.99392"
                                 y3="1.513433"
                                 z3="-0.468964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.322142"
                                 y3="0.922517"
                                 z3="1.238458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.200221"
                                 y3="-0.142123"
                                 z3="-0.907499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.354457"
                                 y3="2.051617"
                                 z3="0.023192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.591445"
                                 y3="-0.700465"
                                 z3="-1.376864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.521342"
                                 y3="0.325411"
                                 z3="1.318438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.737352"
                                 y3="1.443946"
                                 z3="-0.78528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.021916"
                                 y3="1.346853"
                                 z3="-1.56209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.208674"
                                 y3="2.265992"
                                 z3="-0.269217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.191533"
                                 y3="1.603509"
                                 z3="1.252908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.487332"
                                 y3="1.443357"
                                 z3="1.743689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.599303"
                                 y3="0.038333"
                                 z3="1.844804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.995376"
                                 y3="-0.340612"
                                 z3="-1.975708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.090792"
                                 y3="0.509614"
                                 z3="-0.845056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.435475"
                                 y3="-1.108034"
                                 z3="-0.427103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.354451"
                                 y3="2.212297"
                                 z3="1.117151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.581263"
                                 y3="3.017713"
                                 z3="-0.461226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.177908"
                                 y3="1.356703"
                                 z3="-0.219093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.077616"
                                 y3="-1.582532"
                                 z3="1.316492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C7H15NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.07979999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15NO3/c1-4-6(8(10)11)7(9)5(2)3/h5-7,9H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,8,7,6,5,4,1,2,3/E:(2,3)(10,11)/CRV:10.1,11.1/rA:26OO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s4s5;s5;s6;s7;s7;s8;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5110516 0.7168051 0.6007136</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= 4656 NPrTT= 23281 LenC2= 4455 LenP2D= 15480.</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= 140 RedAO= T EigKep= 2.16D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26.</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">-554.973061576136</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.079030138487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105968562351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.241234021804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162203883317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-552.682653078793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.558580943011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.310081254143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.627428175350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.371153250796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061071996653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.383324321903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012171071107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.384630425652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001306103748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.386721057734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002090632082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.386788238813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067181080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.386788927733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000688920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.386927468045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000138540312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.386927631168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.386927492769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000138399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.386927640544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.386927652726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.386927652937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.386927652975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.386927652983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-555.386927653</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.527798182726e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.665629705226e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.735369374081e+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=50194243.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79318 IEndB=       79318 NGot=   939524096 MDV=   890731394</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731394 LenY=   890711353</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=   9870 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523692 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=50122535.</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= 9870 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 5.21D-15 1.23D-09 XBig12= 1.96D+02 1.07D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 5.21D-15 1.23D-09 XBig12= 3.03D+02 4.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 5.21D-15 1.23D-09 XBig12= 5.04D-01 9.71D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 5.21D-15 1.23D-09 XBig12= 1.27D-04 1.05D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 5.21D-15 1.23D-09 XBig12= 4.06D-09 4.67D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.21D-15 1.23D-09 XBig12= 1.47D-13 4.17D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 354 with 81 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 93.86 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">102.327 1.854 87.393 -1.889 -1.491 91.862</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">141.588 10.619 141.570 -6.748 -10.209 218.217</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">PT952.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 17:49:45 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-18.80211 -18.80180 -18.77305 -14.20267 -9.97228 -9.97011 -9.92492 -9.92490 -9.90519 -9.90061 -9.89048 -1.10920 -0.95625 -0.94402 -0.77872 -0.73424 -0.68511 -0.63523 -0.62428 -0.58463 -0.53383 -0.52597 -0.48146 -0.47403 -0.45472 -0.43469 -0.43286 -0.41413 -0.40454 -0.39182 -0.37441 -0.35597 -0.35016 -0.34486 -0.33011 -0.32440 -0.32020 -0.31004 -0.30427 -0.28217 -0.26965 -0.24944 -0.24199 -0.23271</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="96">-0.12287 0.02062 0.04229 0.06640 0.07410 0.08388 0.09953 0.10311 0.11153 0.12215 0.12718 0.13501 0.14095 0.14929 0.15388 0.16314 0.17097 0.17542 0.17870 0.18222 0.19689 0.20176 0.20920 0.22118 0.22501 0.25022 0.25917 0.26894 0.28003 0.29475 0.30454 0.30995 0.32990 0.33331 0.34851 0.35533 0.37342 0.37750 0.40778 0.42527 0.43307 0.44627 0.46950 0.47497 0.51173 0.51852 0.53739 0.56501 0.59005 0.61747 0.65079 0.67025 0.69927 0.71557 0.73212 0.75538 0.79922 0.84069 0.85473 0.87287 0.88565 0.89587 0.94704 0.95748 0.99327 1.02306 1.04084 1.05534 1.07385 1.07902 1.09320 1.10867 1.11986 1.13480 1.15233 1.17857 1.20373 1.23755 1.27029 1.30881 1.32830 1.43258 1.62335 1.67931 1.76532 22.43140 22.52754 22.59528 22.61944 22.62884 22.63987 22.65576 31.28291 41.46226 41.50006 41.55419</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O N C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.417404 -0.202158 -0.213174 0.143328 -0.114692 -0.148651 -0.049140 -0.395032 -0.734948 -0.701422 -0.689182 0.260028 0.265425 0.209669 0.235372 0.213855 0.232353 0.219932 0.208853 0.216407 0.210534 0.237267 0.215535 0.224399 0.238404 0.334442</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O O N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.082962 -0.202158 -0.213174 0.143328 0.145336 0.116773 0.160529 0.054195 -0.073810 -0.037214 -0.010845</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.21347782e+00 1.83116161e+00 3.98458153e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.02326943e+02 1.85392317e+00 8.73933935e+01 -1.88949327e+00 -1.49075859e+00 9.18620366e+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">-19.4320 -9.6168 -0.0006 -0.0005 0.0005 6.4748 42.1688 56.7693 72.4948</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">41.6690 56.3952 72.4274 94.1236 132.4328 165.4293 193.0354 204.2998 225.9885 232.1654 267.9487 278.5038 295.6087 321.0111 371.1416 399.2339 450.3885 517.3129 586.9475 643.1763 661.9041 769.0512 808.3853 847.7178 897.7304 912.6124 922.9645 956.5363 981.4598 1021.1276 1051.8857 1085.4358 1094.1503 1116.7637 1136.9831 1184.7006 1199.8048 1222.5174 1251.0249 1264.2391 1288.1833 1310.8099 1325.8495 1332.0944 1347.5503 1376.1400 1381.4843 1399.8179 1402.6098 1436.2370 1457.0931 1466.8580 1471.2702 1477.7519 1487.6532 1488.8685 1490.3335 2971.6559 2981.5881 2986.3319 2987.3367 3002.2868 3034.5683 3048.4550 3059.5151 3061.8925 3074.9200 3078.3441 3085.2164 3091.2818 3091.7187 3545.5904</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">6.7149 2.7733 3.8621 2.4243 3.7386 3.7244 1.4366 1.2244 1.1389 2.5289 2.6699 2.0972 1.9956 1.5237 4.1755 2.5515 3.9086 3.5429 3.1560 3.4594 3.6995 2.4418 3.5772 1.9591 1.8952 2.0459 1.4390 1.4089 2.3183 2.8814 1.9656 1.5777 1.8526 2.0931 2.3515 1.8820 1.9059 1.9482 1.5866 1.7942 1.3108 1.2390 1.4726 1.4970 1.4734 1.1690 1.2040 1.2073 1.2072 3.1065 1.1738 1.0442 1.0528 1.0624 1.0454 1.0463 1.0565 1.0371 1.0460 1.0516 1.0557 1.0606 1.0852 1.0900 1.0984 1.0976 1.0990 1.0984 1.0997 1.1005 1.0999 1.0657</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0069 0.0052 0.0119 0.0127 0.0386 0.0601 0.0315 0.0301 0.0343 0.0803 0.1129 0.0958 0.1027 0.0925 0.3389 0.2396 0.4671 0.5586 0.6406 0.8432 0.9550 0.8509 1.3773 0.8295 0.8999 1.0039 0.7222 0.7595 1.3157 1.7702 1.2814 1.0952 1.3067 1.5380 1.7910 1.5563 1.6165 1.7155 1.4630 1.6895 1.2815 1.2543 1.5252 1.5651 1.5764 1.3044 1.3539 1.3938 1.3992 3.7755 1.4683 1.3237 1.3428 1.3669 1.3631 1.3666 1.3826 5.3961 5.4787 5.5257 5.5509 5.6328 5.8876 5.9679 6.0575 6.0631 6.1222 6.1325 6.1674 6.1963 6.1942 7.8934</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.6128 0.0274 0.3445 1.4303 1.4534 1.2777 2.7041 2.2754 3.0133 0.2186 4.0564 5.8272 48.1965 92.4631 8.6006 3.3426 6.5852 9.2182 7.7180 2.9911 4.4699 26.8714 3.7324 4.1811 18.6281 23.9270 18.0376 1.1793 22.6959 9.9217 9.7949 35.1470 17.4205 9.3737 13.6824 10.6174 18.1058 37.4691 7.9548 33.3910 15.5899 0.2053 2.0722 11.2736 0.7323 17.6652 20.1934 15.1882 8.7937 115.3128 6.9710 5.0282 3.5034 12.7841 22.4641 11.9138 13.2266 25.7990 39.5387 17.5897 15.7826 22.1527 0.5366 6.5662 24.3807 21.0285 13.3234 55.1505 36.4968 18.2893 46.7963 6.7574</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.46" size="3">0.000046616 -0.000033910 -0.000013559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000049550 0.000003171 0.000012969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000018060 -0.000028686 0.000030695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000043491 -0.000039150 -0.000014853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000011637 0.000034713 -0.000003869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000021034 -0.000057955 -0.000017879</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.21199"
                        y3="-1.301857"
                        z3="-1.031735"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.94761"
                        y3="-1.082659"
                        z3="1.22296"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.647511"
                        y3="-0.797616"
                        z3="0.006252"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.793674"
                        y3="-0.407201"
                        z3="0.289733"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.526139"
                        y3="0.235883"
                        z3="-0.221041"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.036524"
                        y3="0.520579"
                        z3="0.159757"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.920759"
                        y3="1.555303"
                        z3="0.477118"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.345691"
                        y3="0.913611"
                        z3="-1.305933"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.257479"
                        y3="-0.161789"
                        z3="0.820512"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.284238"
                        y3="2.1131"
                        z3="0.015918"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.652322"
                        y3="-0.680941"
                        z3="1.350982"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.507404"
                        y3="0.35863"
                        z3="-1.319168"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.81579"
                        y3="1.445663"
                        z3="0.730119"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.925846"
                        y3="1.390245"
                        z3="1.570822"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.129312"
                        y3="2.295943"
                        z3="0.258212"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.224491"
                        y3="1.581629"
                        z3="-1.341448"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.50718"
                        y3="1.446262"
                        z3="-1.792371"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.5956"
                        y3="0.024813"
                        z3="-1.917358"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.07456"
                        y3="-0.356157"
                        z3="1.893448"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.155905"
                        y3="0.476617"
                        z3="0.736566"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.46721"
                        y3="-1.131558"
                        z3="0.336085"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.307237"
                        y3="2.272674"
                        z3="-1.077961"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.485428"
                        y3="3.082933"
                        z3="0.50417"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.112036"
                        y3="1.430707"
                        z3="0.278159"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.06277"
                        y3="-1.572797"
                        z3="-1.351739"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.07979999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H15NO3/c1-4-6(8(10)11)7(9)5(2)3/h5-7,9H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,8,7,6,5,4,1,2,3/E:(2,3)(10,11)/CRV:10.1,11.1/rA:26OO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s1;s4s5;s5;s6;s7;s7;s8;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
