<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000050839</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.5867"
                        y3="1.1585"
                        z3="-0.6271"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.3428"
                        y3="-0.9476"
                        z3="0.5346"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.9538"
                        y3="-3.0375"
                        z3="-0.3812"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.2524"
                        y3="-0.1700"
                        z3="0.3152"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.2820"
                        y3="0.4960"
                        z3="-0.9944"/>
                  <atom elementType="C" id="a6" x3="4.1850" y3="0.4922" z3="1.2379"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.8977"
                        y3="-0.1770"
                        z3="0.8632"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.7071"
                        y3="0.5013"
                        z3="-1.5402"/>
                  <atom elementType="C" id="a9" x3="5.5889" y3="0.4988" z3="0.6395"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9556"
                        y3="-0.9521"
                        z3="-0.0441"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2960"
                        y3="-1.6584"
                        z3="-0.2581"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.6517"
                        y3="-1.5919"
                        z3="0.4514"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3738"
                        y3="-0.2921"
                        z3="0.1985"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.1683"
                        y3="0.7788"
                        z3="1.0551"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.2314"
                        y3="-0.1896"
                        z3="-0.8862"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.8364"
                        y3="1.9808"
                        z3="0.8216"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.8994"
                        y3="1.0124"
                        z3="-1.1200"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.7019"
                        y3="2.0975"
                        z3="-0.2660"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.9169"
                        y3="1.5277"
                        z3="-0.9095"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.6773"
                        y3="-0.0257"
                        z3="-1.7405"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.2108"
                        y3="-0.0362"
                        z3="2.1977"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.8643"
                        y3="1.5251"
                        z3="1.4263"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.5135"
                        y3="0.8404"
                        z3="1.0171"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.8927"
                        y3="-0.6546"
                        z3="1.8517"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.0718"
                        y3="-0.5154"
                        z3="-1.7321"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.7421"
                        y3="1.0496"
                        z3="-2.4871"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.2720"
                        y3="1.0450"
                        z3="1.2979"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.9835"
                        y3="-0.5179"
                        z3="0.5221"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.3141"
                        y3="-1.9817"
                        z3="-0.1572"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.8614"
                        y3="-0.4949"
                        z3="-1.0324"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.3580"
                        y3="-1.2193"
                        z3="-1.2618"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.2915"
                        y3="-2.4212"
                        z3="0.1204"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.5253"
                        y3="-1.7392"
                        z3="1.5325"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.4957"
                        y3="0.6983"
                        z3="1.9043"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.3902"
                        y3="-1.0281"
                        z3="-1.5582"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.4115"
                        y3="-3.1310"
                        z3="-1.1827"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.6823"
                        y3="2.8258"
                        z3="1.4862"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.5728"
                        y3="1.1037"
                        z3="-1.9671"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.2219"
                        y3="3.0335"
                        z3="-0.4481"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <formula concise="C 14 H 21 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.15469999999988</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/C14H21NO3/c16-14(12-13-4-2-1-3-5-13)18-11-8-15-6-9-17-10-7-15/h1-5,14,16H,6-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,5,6,7,8,9,10,12,13,11,4,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,13.3/rA:39OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2s3;s11;s12;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s3;s16;s17;s18;/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-18502.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=000050839.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000050839</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">8 9 10 11 11 36 5 6 7 8 19 20 9 21 22 10 23 24 25 26 27 28 29 30 12 31 13 32 33 14 15 16 34 17 35 18 37 18 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4281 1.4281 1.4215 1.4291 1.4262 0.9722 1.4695 1.4696 1.4614 1.5261 1.0977 1.0929 1.5261 1.0959 1.0978 1.5204 1.0984 1.0978 1.097 1.0947 1.0947 1.0969 1.0961 1.093 1.5316 1.0973 1.5083 1.0985 1.0984 1.3867 1.3866 1.3949 1.0863 1.3949 1.0862 1.3948 1.086 1.3949 1.086 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">8 10 11 5 5 6 4 4 4 8 8 19 4 4 4 9 9 21 4 4 4 10 10 23 1 1 1 5 5 25 1 1 1 6 6 27 2 2 2 7 7 29 2 2 2 3 3 12 11 11 11 13 13 32 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">9 11 36 6 7 7 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 3 12 31 12 31 31 13 32 33 32 33 33 14 15 15 16 34 34 17 35 35 18 37 37 18 38 38 17 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">110.821 112.4481 107.3361 110.0318 110.7952 110.7936 109.8231 110.508 112.3888 109.5728 105.9133 108.5069 109.8489 110.338 110.2628 108.8944 109.387 108.072 110.6762 111.8619 110.1178 109.8219 108.2232 105.9747 110.3717 109.4864 107.6296 111.7027 109.9346 107.5919 110.3859 107.6915 109.4994 109.8981 111.6472 107.5989 108.7491 110.1039 106.7416 109.7425 112.3182 109.1363 111.641 108.1712 110.245 107.1183 108.7564 110.8758 112.5522 110.0714 110.3816 108.7375 109.6153 105.2106 119.4072 119.4061 121.1867 119.4135 121.1613 119.4252 119.4079 121.1533 119.4387 119.9882 120.0048 120.007 119.9943 120.0092 119.9965 120.0095 119.9939 119.9966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">9 9 9 8 8 8 11 11 11 10 10 10 36 36 36 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 2 2 2 3 3 3 31 31 31 11 11 32 32 33 33 12 12 15 15 12 12 14 14 13 13 34 34 13 13 35 35 14 14 37 37 15 15 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">5 25 26 6 27 28 7 29 30 3 12 31 2 12 31 8 19 20 8 19 20 9 21 22 9 21 22 10 23 24 10 23 24 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 13 32 33 13 32 33 13 32 33 14 15 14 15 14 15 16 34 16 34 17 35 17 35 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">59.7739 -63.5813 179.749 -59.7255 -179.7023 63.5782 -179.9983 -59.7259 58.61 62.3881 -179.9979 -58.612 -91.4972 150.2571 30.3655 56.6574 -64.3426 174.2842 179.522 58.5221 -62.8512 -56.6173 -176.6817 64.0106 -179.4829 60.4527 -58.855 61.7754 -61.041 -178.6073 -175.8026 61.3811 -56.1852 -58.0343 64.0239 -176.611 63.5272 -174.4147 -55.0495 -179.6212 -57.5631 61.8021 57.9428 176.5818 -64.1038 178.8807 -62.4803 56.834 -63.2128 55.4262 174.7406 179.2581 58.7623 -62.8263 -56.748 -177.2437 61.1677 58.5082 -61.9876 176.4238 81.0905 -157.4391 -41.7339 -158.4301 -36.9596 78.7455 -39.9046 81.5659 -162.729 -90.0146 89.999 147.7586 -32.2279 33.2387 -146.7477 -179.9781 0.0649 0.0081 -179.949 179.9898 -0.1579 0.0036 179.856 -0.0115 -179.9791 179.9463 -0.0213 -0.0118 179.9559 -179.8667 0.1009 0.0034 -179.9789 179.9709 -0.0113 0.0084 179.9906 -179.9593 0.0229</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">221</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 11325 NPrTT= 57057 LenC2= 9642 LenP2D= 30581.</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= 222 RedAO= T EigKep= 1.02D-03 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 221</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="111">0.00176 0.00266 0.00471 0.00743 0.00762 0.00902 0.01025 0.01231 0.01377 0.01460 0.01624 0.02156 0.02157 0.02157 0.02158 0.02178 0.02200 0.02213 0.02224 0.02263 0.03326 0.04232 0.04456 0.04498 0.05031 0.05199 0.05485 0.05566 0.05612 0.05687 0.05763 0.05793 0.05961 0.06309 0.06340 0.06872 0.08640 0.08885 0.08984 0.09022 0.09281 0.09299 0.09390 0.10874 0.11195 0.11580 0.11666 0.12581 0.12927 0.13203 0.13529 0.15136 0.15913 0.15998 0.16000 0.16001 0.16005 0.16229 0.16711 0.17817 0.18707 0.20254 0.21170 0.21748 0.22001 0.22005 0.22348 0.23379 0.24136 0.25104 0.25735 0.28429 0.29267 0.29792 0.30580 0.31808 0.33579 0.33756 0.33887 0.33928 0.33934 0.33967 0.33996 0.34024 0.34094 0.34118 0.34143 0.34253 0.34280 0.34406 0.34477 0.34986 0.35067 0.35233 0.35270 0.35278 0.35297 0.35756 0.36261 0.37926 0.40247 0.40821 0.42266 0.42340 0.42913 0.43026 0.46483 0.46848 0.47710 0.49294 0.52914</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.07314139D-08.</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">0.00202529 0.00000215 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000117 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="211">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="211">2.78131 2.78374 2.78043 2.75658 2.76489 1.87250 2.81044 2.80927 2.79935 2.90548 2.11580 2.08993 2.90510 2.09061 2.11485 2.90287 2.11018 2.08861 2.10061 2.08358 2.08345 2.10048 2.09594 2.10289 2.89924 2.10865 2.87660 2.08558 2.08908 2.68312 2.68087 2.66943 2.06939 2.67266 2.07382 2.67421 2.07170 2.67108 2.07136 2.07114 1.91190 1.99625 1.91984 1.92023 1.97538 1.97217 1.92005 1.93905 1.91352 1.90454 1.90471 1.88129 1.91675 1.90165 1.94918 1.90849 1.90115 1.88606 1.94393 1.96740 1.89584 1.90419 1.87833 1.87061 1.94042 1.91486 1.84160 1.91099 1.94000 1.91495 1.94068 1.84162 1.91389 1.94109 1.91031 1.91524 1.86212 1.93886 1.91489 1.90196 1.94486 1.90129 1.96299 1.87913 1.89272 1.85488 1.91740 1.95733 1.98372 1.86851 1.86003 1.92644 1.94275 1.87733 2.11436 2.10037 2.06845 2.10620 2.07571 2.10125 2.11117 2.08310 2.08889 2.10010 2.09079 2.09229 2.09492 2.09259 2.09565 2.08552 2.09912 2.09854 1.00987 -1.10654 3.11493 -1.01388 -3.12041 1.10119 2.89306 -1.31931 0.78395 1.29553 -2.95003 -0.82853 -1.21806 3.01309 0.89191 1.00396 -1.10692 3.09867 -3.05443 1.11788 -0.95972 -1.00578 -3.09577 1.10527 3.05083 0.96084 -1.12130 1.40102 -0.74611 -2.81645 -2.68485 1.45120 -0.61914 -1.01342 1.10525 -3.05943 1.11805 -3.04646 -0.92796 -3.11347 -0.99480 1.12371 1.01919 3.06609 -1.09797 3.10501 -1.13129 0.98784 -1.12055 0.92634 3.04547 3.08533 0.99057 -1.10801 -1.01496 -3.10972 1.07488 1.00913 -1.08563 3.09897 1.27717 -2.87417 -0.86924 -2.89902 -0.76718 1.23776 -0.80356 1.32828 -2.94998 -1.27506 1.86496 2.90868 -0.23449 0.82530 -2.31786 3.14082 0.00549 0.00078 -3.13456 -3.13889 0.01080 0.00117 -3.13232 -0.00205 3.13593 3.13320 -0.01201 -0.00186 -3.13734 3.13161 -0.00387 0.00136 3.13796 -3.13662 -0.00002 0.00058 -3.13603 3.13604 -0.00056</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="211">-0.00003 0.00002 -0.00001 0.00042 -0.00007 0.00004 0.00000 0.00006 -0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00006 0.00002 0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00020 -0.00012 0.00001 -0.00007 -0.00006 0.00000 0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00008 -0.00016 -0.00005 -0.00010 -0.00001 -0.00012 -0.00002 0.00001 0.00010 0.00012 -0.00014 -0.00007 -0.00001 0.00000 -0.00002 -0.00008 0.00011 0.00000 0.00016 0.00010 -0.00010 -0.00017 -0.00001 0.00002 0.00006 0.00000 -0.00005 -0.00010 -0.00002 0.00012 0.00006 -0.00008 -0.00003 0.00001 -0.00004 0.00009 -0.00001 -0.00006 0.00005 0.00011 -0.00007 -0.00002 0.00001 -0.00008 -0.00024 0.00009 0.00000 0.00024 -0.00027 -0.00004 -0.00008 -0.00004 0.00028 0.00016 0.00004 0.00001 -0.00005 0.00001 -0.00003 0.00002 0.00003 -0.00007 0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00023 -0.00014 -0.00025 0.00026 0.00027 0.00023 -0.00204 -0.00195 -0.00198 -0.00112 -0.00107 -0.00097 0.00096 0.00100 0.00066 0.00019 0.00005 0.00006 -0.00006 -0.00021 -0.00020 -0.00017 -0.00007 -0.00006 0.00002 0.00012 0.00014 -0.00104 -0.00100 -0.00103 -0.00129 -0.00125 -0.00128 -0.00003 -0.00005 0.00001 0.00006 0.00003 0.00009 -0.00004 -0.00007 0.00000 -0.00005 -0.00011 -0.00002 -0.00010 -0.00016 -0.00007 -0.00009 -0.00015 -0.00006 0.00028 0.00029 0.00029 0.00039 0.00041 0.00040 0.00032 0.00034 0.00033 0.00122 0.00097 0.00110 0.00124 0.00098 0.00111 0.00143 0.00118 0.00130 -0.00099 -0.00114 -0.00073 -0.00087 -0.00108 -0.00122 -0.00041 -0.00028 -0.00027 -0.00014 0.00044 0.00049 0.00030 0.00035 0.00003 0.00008 -0.00011 -0.00006 -0.00009 -0.00008 -0.00014 -0.00013 0.00019 0.00009 0.00014 0.00004 -0.00016 -0.00005 -0.00017 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="211">2.78127 2.78376 2.78042 2.75700 2.76482 1.87254 2.81045 2.80932 2.79931 2.90547 2.11578 2.08993 2.90508 2.09060 2.11480 2.90289 2.11018 2.08861 2.10058 2.08355 2.08343 2.10045 2.09592 2.10289 2.89944 2.10853 2.87661 2.08552 2.08903 2.68312 2.68089 2.66940 2.06937 2.67263 2.07380 2.67419 2.07169 2.67105 2.07136 2.07113 1.91198 1.99609 1.91979 1.92013 1.97537 1.97205 1.92003 1.93907 1.91362 1.90466 1.90456 1.88122 1.91675 1.90165 1.94916 1.90841 1.90126 1.88606 1.94409 1.96751 1.89574 1.90401 1.87831 1.87063 1.94048 1.91487 1.84156 1.91089 1.93997 1.91506 1.94074 1.84155 1.91386 1.94109 1.91027 1.91533 1.86211 1.93880 1.91494 1.90207 1.94479 1.90128 1.96300 1.87905 1.89248 1.85496 1.91740 1.95757 1.98346 1.86847 1.85996 1.92640 1.94302 1.87749 2.11440 2.10038 2.06841 2.10621 2.07568 2.10127 2.11120 2.08303 2.08893 2.10012 2.09078 2.09228 2.09493 2.09261 2.09564 2.08550 2.09914 2.09854 1.00965 -1.10668 3.11468 -1.01361 -3.12014 1.10142 2.89102 -1.32125 0.78198 1.29441 -2.95110 -0.82950 -1.21710 3.01408 0.89257 1.00415 -1.10687 3.09874 -3.05450 1.11767 -0.95991 -1.00595 -3.09584 1.10521 3.05086 0.96096 -1.12117 1.39998 -0.74711 -2.81747 -2.68614 1.44995 -0.62041 -1.01345 1.10520 -3.05942 1.11811 -3.04643 -0.92786 -3.11351 -0.99486 1.12370 1.01914 3.06597 -1.09800 3.10490 -1.13144 0.98777 -1.12064 0.92620 3.04541 3.08561 0.99087 -1.10772 -1.01457 -3.10931 1.07529 1.00945 -1.08530 3.09930 1.27840 -2.87320 -0.86814 -2.89778 -0.76619 1.23887 -0.80213 1.32945 -2.94867 -1.27606 1.86382 2.90795 -0.23536 0.82423 -2.31908 3.14041 0.00520 0.00051 -3.13470 -3.13844 0.01130 0.00148 -3.13197 -0.00202 3.13601 3.13309 -0.01206 -0.00195 -3.13742 3.13147 -0.00400 0.00154 3.13805 -3.13648 0.00002 0.00042 -3.13608 3.13588 -0.00063</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">0.000118 0.000013 0.007949 0.002025</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">-1.918013e-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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">8 9 10 11 11 36 5 6 7 8 19 20 9 21 22 10 23 24 25 26 27 28 29 30 12 31 13 32 33 14 15 16 34 17 35 18 37 18 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4718 1.4731 1.4713 1.4587 1.4631 0.9909 1.4872 1.4866 1.4814 1.5375 1.1196 1.1059 1.5373 1.1063 1.1191 1.5361 1.1167 1.1052 1.1116 1.1026 1.1025 1.1115 1.1091 1.1128 1.5342 1.1159 1.5222 1.1036 1.1055 1.4198 1.4187 1.4126 1.0951 1.4143 1.0974 1.4151 1.0963 1.4135 1.0961 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">8 10 11 5 5 6 4 4 4 8 8 19 4 4 4 9 9 21 4 4 4 10 10 23 1 1 1 5 5 25 1 1 1 6 6 27 2 2 2 7 7 29 2 2 2 3 3 12 11 11 11 13 13 32 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">9 11 36 6 7 7 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 3 12 31 12 31 31 13 32 33 32 33 33 14 15 15 16 34 34 17 35 35 18 37 37 18 38 38 17 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">109.5439 114.3765 109.9989 110.0211 113.1808 112.9971 110.0108 111.0996 109.6365 109.122 109.1316 107.7899 109.8219 108.9565 111.68 109.3485 108.928 108.0633 111.3792 112.724 108.6236 109.1018 107.6202 107.1779 111.178 109.7135 105.5161 109.4919 111.1535 109.7184 111.1929 105.5173 109.6578 111.2162 109.4526 109.7353 106.6917 111.0885 109.7149 108.9743 111.4325 108.9361 112.4709 107.666 108.4447 106.2768 109.8588 112.1467 113.6589 107.0578 106.5721 110.377 111.3112 107.563 121.1439 120.3424 118.5137 120.6765 118.9297 120.3928 120.9612 119.3529 119.6844 120.3269 119.7937 119.8791 120.0303 119.8966 120.0722 119.4914 120.2704 120.2376</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">9 9 9 8 8 8 11 11 11 10 10 10 36 36 36 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 2 2 2 3 3 3 31 31 31 11 11 32 32 33 33 12 12 15 15 12 12 14 14 13 13 34 34 13 13 35 35 14 14 37 37 15 15 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">5 25 26 6 27 28 7 29 30 3 12 31 2 12 31 8 19 20 8 19 20 9 21 22 9 21 22 10 23 24 10 23 24 1 25 26 1 25 26 1 25 26 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 13 32 33 13 32 33 13 32 33 14 15 14 15 14 15 16 34 16 34 17 35 17 35 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">57.8615 -63.3999 178.4724 -58.0909 -178.7864 63.0936 165.76 -75.5906 44.9172 74.2287 -169.0244 -47.4715 -69.7895 172.6372 51.1028 57.5227 -63.4217 177.5409 -175.0061 64.0496 -54.9878 -57.6269 -177.3746 63.3273 174.7999 55.0522 -64.2459 80.2726 -42.749 -161.3704 -153.8307 83.1476 -35.4738 -58.065 63.3261 -175.2926 64.0596 -174.5494 -53.1681 -178.3887 -56.9977 64.3836 58.3953 175.6738 -62.9093 177.9037 -64.8179 56.599 -64.2029 53.0756 174.4925 176.7766 56.7556 -63.4843 -58.1528 -178.1738 61.5863 57.8189 -62.2022 177.558 73.1767 -164.678 -49.8038 -166.1013 -43.956 70.9182 -46.0407 76.1046 -169.0212 -73.0556 106.8542 166.6551 -13.4351 47.2865 -132.8037 179.956 0.3143 0.0446 -179.5971 -179.8449 0.619 0.0672 -179.4689 -0.1175 179.6756 179.519 -0.688 -0.1066 -179.7561 179.428 -0.2215 0.0777 179.7919 -179.7151 -0.001 0.0332 -179.6811 179.6821</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.5867"
                                 y3="1.1585"
                                 z3="-0.6271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.3428"
                                 y3="-0.9476"
                                 z3="0.5346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.9538"
                                 y3="-3.0375"
                                 z3="-0.3812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.2524"
                                 y3="-0.1700"
                                 z3="0.3152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.2820"
                                 y3="0.4960"
                                 z3="-0.9944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="4.1850" y3="0.4922" z3="1.2379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.8977"
                                 y3="-0.1770"
                                 z3="0.8632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.7071"
                                 y3="0.5013"
                                 z3="-1.5402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="5.5889" y3="0.4988" z3="0.6395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.9556"
                                 y3="-0.9521"
                                 z3="-0.0441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.2960"
                                 y3="-1.6584"
                                 z3="-0.2581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.6517"
                                 y3="-1.5919"
                                 z3="0.4514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.3738"
                                 y3="-0.2921"
                                 z3="0.1985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.1683"
                                 y3="0.7788"
                                 z3="1.0551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.2314"
                                 y3="-0.1896"
                                 z3="-0.8862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.8364"
                                 y3="1.9808"
                                 z3="0.8216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.8994"
                                 y3="1.0124"
                                 z3="-1.1200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.7019"
                                 y3="2.0975"
                                 z3="-0.2660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.9169"
                                 y3="1.5277"
                                 z3="-0.9095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.6773"
                                 y3="-0.0257"
                                 z3="-1.7405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.2108"
                                 y3="-0.0362"
                                 z3="2.1977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.8643"
                                 y3="1.5251"
                                 z3="1.4263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.5135"
                                 y3="0.8404"
                                 z3="1.0171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.8927"
                                 y3="-0.6546"
                                 z3="1.8517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.0718"
                                 y3="-0.5154"
                                 z3="-1.7321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.7421"
                                 y3="1.0496"
                                 z3="-2.4871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.2720"
                                 y3="1.0450"
                                 z3="1.2979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.9835"
                                 y3="-0.5179"
                                 z3="0.5221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.3141"
                                 y3="-1.9817"
                                 z3="-0.1572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.8614"
                                 y3="-0.4949"
                                 z3="-1.0324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.3580"
                                 y3="-1.2193"
                                 z3="-1.2618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.2915"
                                 y3="-2.4212"
                                 z3="0.1204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.5253"
                                 y3="-1.7392"
                                 z3="1.5325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.4957"
                                 y3="0.6983"
                                 z3="1.9043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.3902"
                                 y3="-1.0281"
                                 z3="-1.5582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.4115"
                                 y3="-3.1310"
                                 z3="-1.1827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.6823"
                                 y3="2.8258"
                                 z3="1.4862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.5728"
                                 y3="1.1037"
                                 z3="-1.9671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.2219"
                                 y3="3.0335"
                                 z3="-0.4481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.15469999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21NO3/c16-14(12-13-4-2-1-3-5-13)18-11-8-15-6-9-17-10-7-15/h1-5,14,16H,6-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,5,6,7,8,9,10,12,13,11,4,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,13.3/rA:39OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2s3;s11;s12;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="222">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  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|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="222">1.13229 0.85947 0.94222 0.88000 1.24208 1.21020 0.99773 0.40345 0.39299 0.16247 1.13230 0.85940 0.94033 0.89866 0.98098 1.27550 1.19423 0.15040 0.42010 0.38144 1.13233 0.85945 0.94705 0.90192 1.23671 1.06369 1.15889 0.44598 0.31040 0.35330 1.15937 0.83088 0.83201 0.74454 0.93221 1.18720 0.90748 0.09220 0.34596 0.03370 1.17425 0.81417 0.73431 0.59726 0.91314 0.91646 0.83861 0.09757 0.18226 0.08205 1.17427 0.81417 0.73540 0.59423 0.86039 0.91893 0.88319 0.04479 0.19465 0.14228 1.17427 0.81413 0.73506 0.61564 0.81045 0.93960 0.91300 0.04178 0.20770 0.14203 1.17433 0.81414 0.74431 0.60252 0.83246 0.92290 0.86517 0.07785 0.18057 0.13029 1.17433 0.81414 0.74478 0.59665 0.92184 0.92314 0.77579 0.13006 0.17735 0.07555 1.17431 0.81411 0.74575 0.59294 0.76277 0.96324 0.90412 0.00690 0.18846 0.13959 1.17452 0.81403 0.76447 0.49825 0.85044 0.73512 0.91519 0.03524 0.05446 0.21532 1.17419 0.81408 0.72281 0.70270 0.87455 0.90248 0.93180 0.12218 0.13426 0.20685 1.17435 0.81395 0.75837 0.35165 0.83414 0.89988 0.87674 0.04664 -0.14894 -0.07551 1.17435 0.81401 0.75451 0.52623 0.83983 0.90937 0.88800 0.21232 0.05238 0.22761 1.17434 0.81402 0.75207 0.52567 0.83815 0.92241 0.88109 0.15789 0.18449 0.17843 1.17438 0.81411 0.75641 0.50527 0.82614 0.92256 0.87561 0.12323 0.12209 0.11547 1.17438 0.81412 0.75615 0.50219 0.83582 0.90703 0.88173 0.20359 -0.01004 0.16898 1.17438 0.81415 0.75510 0.51473 0.83582 0.92206 0.86920 0.16940 0.12861 0.06431 0.51728 0.28195 0.52157 0.27322 0.51792 0.26235 0.51789 0.28491 0.51780 0.28516 0.51694 0.24488 0.51850 0.28700 0.52013 0.26199 0.51993 0.26167 0.51857 0.28494 0.51904 0.26289 0.52748 0.27305 0.52522 0.25680 0.51229 0.26229 0.51137 0.24831 0.51919 0.22515 0.52130 0.23604 0.50005 0.14851 0.52118 0.24926 0.52134 0.24996 0.52075 0.24769</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0798 0.0135 -1.6823</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6842</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.3884 -112.1606 -99.0667</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.7808 8.7318 8.0042</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.5165 -2.2887 10.8052 -8.7808 8.7318 8.0042</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-96.7099 26.2886 -2.1782 -31.9298 -29.2688 12.4788 3.1113 -4.7672 -8.0196 6.8749</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9379.7413 -1279.3356 -604.2778 -343.8340 412.3647 -125.9662 47.9089 -19.2673 -7.5596 -1680.8885 -1440.3838 -280.9436 45.1063 -0.1580 7.1700</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="5.604843"
                                 y3="1.298597"
                                 z3="-0.493622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.40025"
                                 y3="-1.272367"
                                 z3="0.553793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.166587"
                                 y3="-3.441538"
                                 z3="-0.22563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.103475"
                                 y3="0.006654"
                                 z3="0.233217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.223165"
                                 y3="0.819336"
                                 z3="-1.006562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.038496"
                                 y3="0.518395"
                                 z3="1.269478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.709432"
                                 y3="-0.112814"
                                 z3="0.719813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.673879"
                                 y3="0.792636"
                                 z3="-1.51515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.478418"
                                 y3="0.490778"
                                 z3="0.731714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.934045"
                                 y3="-1.185267"
                                 z3="-0.060138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.384344"
                                 y3="-1.994842"
                                 z3="-0.244614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.761612"
                                 y3="-1.758948"
                                 z3="0.388867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.308209"
                                 y3="-0.357137"
                                 z3="0.157913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.768322"
                                 y3="0.763559"
                                 z3="0.842405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.373876"
                                 y3="-0.144707"
                                 z3="-0.754126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.282544"
                                 y3="2.060284"
                                 z3="0.619853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.889612"
                                 y3="1.152503"
                                 z3="-0.981142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.3448"
                                 y3="2.260703"
                                 z3="-0.293403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.918128"
                                 y3="1.880968"
                                 z3="-0.823609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.557683"
                                 y3="0.406324"
                                 z3="-1.787369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.969527"
                                 y3="-0.126485"
                                 z3="2.165735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.784939"
                                 y3="1.564852"
                                 z3="1.574589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.150315"
                                 y3="0.852403"
                                 z3="0.668169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.731187"
                                 y3="-0.421071"
                                 z3="1.780976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.950649"
                                 y3="-0.24765"
                                 z3="-1.79237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.802461"
                                 y3="1.456445"
                                 z3="-2.386078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.182423"
                                 y3="0.937201"
                                 z3="1.453254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.774185"
                                 y3="-0.559429"
                                 z3="0.519394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.474094"
                                 y3="-2.150694"
                                 z3="0.020201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.835736"
                                 y3="-0.914846"
                                 z3="-1.135095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.333602"
                                 y3="-1.617608"
                                 z3="-1.293539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.446555"
                                 y3="-2.513211"
                                 z3="-0.035361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.653781"
                                 y3="-1.975469"
                                 z3="1.467575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.941122"
                                 y3="0.608293"
                                 z3="1.542986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.807384"
                                 y3="-1.002329"
                                 z3="-1.284104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.343676"
                                 y3="-3.667016"
                                 z3="-0.729446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.858335"
                                 y3="2.914649"
                                 z3="1.160204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.716033"
                                 y3="1.296121"
                                 z3="-1.686748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.745333"
                                 y3="3.266729"
                                 z3="-0.462829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.15469999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21NO3/c16-14(12-13-4-2-1-3-5-13)18-11-8-15-6-9-17-10-7-15/h1-5,14,16H,6-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,5,6,7,8,9,10,12,13,11,4,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,13.3/rA:39OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2s3;s11;s12;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 6.615745 0.000000 8.270004 2.429007 0.000000 2.907620 3.743629 5.507631 0.000000 2.482979 4.465318 6.167238 1.487222 0.000000 2.484086 4.839576 6.708898 1.486600 2.436326 0.000000 4.317260 2.413065 4.499528 1.481352 2.478036 2.474893 0.000000 1.471805 5.855899 7.328175 2.478049 1.537512 2.869333 3.821367 0.000000 1.473093 6.139957 7.780470 2.474516 2.866307 1.537312 3.817030 2.405577 0.000000 5.307903 1.471340 3.087200 2.492621 3.186569 3.782586 1.536132 4.473870 4.907900 0.000000 7.730296 1.458720 1.463116 4.937087 5.452458 6.165714 3.747479 6.788694 7.364036 2.462594 0.000000 8.951253 2.416607 2.398503 6.127056 6.664257 7.225180 4.775930 8.088410 8.548503 3.766775 1.534213 0.000000 9.088919 3.074182 3.774544 6.422438 6.737874 7.481725 5.054913 8.236191 8.846074 4.327825 2.558391 1.522230 0.000000 8.495948 3.136249 4.624835 5.951640 6.270543 6.824608 4.564355 7.806745 8.251993 4.280191 3.271969 2.562964 1.419847 0.000000 10.085922 4.332664 4.629807 7.543775 7.662124 8.677712 6.259405 9.127960 9.983950 5.453294 3.552451 2.551785 1.418657 2.439602 0.000000 8.989196 4.406648 5.955012 6.719235 6.819782 7.509797 5.445380 8.334856 8.901141 5.364291 4.560100 3.861511 2.461295 1.412604 2.817945 0.000000 10.506789 5.328264 5.961286 8.165604 8.119656 9.229220 6.931209 9.585146 10.529378 6.342586 4.768140 3.857701 2.465217 2.824265 1.414310 2.443343 0.000000 9.998057 5.362817 6.528490 7.799671 7.736940 8.703900 6.581331 9.218702 10.033898 6.308354 5.184240 4.373737 2.851542 2.452913 2.449308 1.415130 1.413476 0.000000 2.768842 4.780417 6.735840 2.159696 1.119635 2.737305 2.796116 2.178384 3.302536 3.731121 5.819656 6.854088 6.688779 6.029918 7.568455 6.368992 7.843232 7.292149 0.000000 3.428574 4.128972 5.578106 2.130820 1.105941 3.398482 2.697220 2.168323 3.857928 2.855291 4.866751 6.141604 6.227013 5.950601 7.029775 6.529820 7.527881 7.301707 1.798146 0.000000 3.431807 4.796494 6.564135 2.121885 3.393390 1.106302 2.683078 3.858732 2.171216 3.910202 6.161532 7.150554 7.553144 6.924016 8.839587 7.730733 9.488045 8.993001 3.751197 4.231338 0.000000 2.767750 5.158260 7.267898 2.166022 2.744763 1.119132 2.802309 3.306512 2.175303 4.285217 6.534708 7.437130 7.484234 6.642545 8.655159 7.148866 9.052604 8.370559 2.569561 3.761796 1.801152 0.000000 4.625113 2.632866 4.960327 2.172397 2.665056 2.968960 1.116657 4.145595 4.343649 2.174696 3.919754 4.711723 4.647772 3.923515 5.790841 4.594730 6.268254 5.753626 2.531503 2.865194 3.338994 2.875835 0.000000 4.810017 2.602635 4.641852 2.112269 3.396317 2.543206 1.105243 4.582245 3.996768 2.146889 4.035629 4.890105 5.294708 4.746562 6.616262 5.713390 7.344414 6.957915 3.673155 3.755098 2.290193 2.864329 1.788152 0.000000 2.122639 5.931833 7.076452 2.753130 2.177189 3.285386 4.103015 1.111598 2.682316 4.473573 6.751323 8.156027 8.486715 8.218704 9.382714 8.884303 9.972425 9.743927 3.098493 2.480725 4.079691 3.997557 4.659067 4.812880 0.000000 2.061582 6.569434 8.017937 3.442260 2.191609 3.850542 4.655745 1.102583 3.333175 5.230036 7.400933 8.674922 8.691602 8.259537 9.456856 8.646823 9.798087 9.417989 2.484400 2.549556 4.890649 4.090720 4.799111 5.506553 1.810632 0.000000 2.062651 7.001628 8.717795 3.440105 3.849907 2.192167 4.652753 3.332870 1.102513 5.860093 8.290693 9.402015 9.665677 8.973245 10.838750 9.567730 11.338545 10.752901 4.090284 4.891033 2.556553 2.481249 5.093688 4.665383 3.668135 4.112709 0.000000 2.123002 6.215554 7.552214 2.745002 3.276772 2.176453 4.094124 2.679202 1.111528 4.914721 7.340889 8.620656 9.091836 8.650380 10.236064 9.428538 10.904077 10.536017 3.989518 4.074276 2.480861 3.095659 4.836898 4.237519 2.473797 3.667391 1.810705 0.000000 5.405989 2.137602 2.949561 2.711902 3.596466 3.906519 2.167440 4.610762 4.849561 1.109124 2.874906 4.269728 5.109426 5.212196 6.230756 6.381028 7.239513 7.308782 4.364808 3.313581 3.863667 4.643427 3.089222 2.481536 4.358145 5.466229 5.810086 4.612169 0.000000 5.296715 2.123164 3.349717 2.804296 2.953595 4.253683 2.201654 4.217971 5.197619 1.112800 2.624520 3.996984 4.376665 4.440359 5.279992 5.375079 6.089109 6.134372 3.499993 2.266286 4.619267 4.710529 2.544384 3.090164 4.220150 4.787785 6.222273 5.220338 1.808184 0.000000 7.568761 2.098326 2.120153 4.965568 5.175440 6.323844 3.946903 6.476744 7.412864 2.617331 1.115851 2.211262 2.755825 3.505800 3.421063 4.581084 4.518441 5.010876 5.526126 4.413872 6.504860 6.674854 4.014859 4.503030 6.451157 6.949440 8.400151 7.411282 3.145354 2.285828 0.000000 9.831973 3.341672 2.469058 7.023158 7.518928 8.180417 5.737281 8.891561 9.448148 4.577522 2.136635 1.103644 2.169136 3.459436 2.643173 4.623102 4.051466 4.864534 7.774274 6.902470 8.095651 8.456775 5.740517 5.872405 8.873155 9.451471 10.336272 9.441773 4.934297 4.701299 2.617191 0.000000 9.097839 2.531354 2.688502 6.212765 6.962096 7.144590 4.802734 8.381745 8.529744 3.978797 2.131534 1.105495 2.182312 2.811802 3.353561 4.171484 4.558439 4.889350 7.153167 6.589913 6.911901 7.348635 4.806980 4.662866 8.452216 9.067757 9.303889 8.598536 4.377778 4.480574 3.081345 1.782266 0.000000 7.846392 2.624818 4.486539 5.246467 5.763210 5.986544 3.811056 7.290021 7.464686 3.748793 3.206528 2.758446 2.172420 1.095072 3.429581 2.181712 3.919309 3.446803 5.552727 5.601008 5.988612 5.805495 3.222091 3.821267 7.704138 7.850657 8.130695 7.870024 4.646996 4.147651 3.656444 3.808057 2.681305 0.000000 10.692689 4.782637 4.508382 8.118005 8.239248 9.331826 6.875740 9.652441 10.587285 5.873293 3.712523 2.748907 2.177892 3.434847 1.097416 3.915328 2.177578 3.441344 8.258873 7.515437 9.471149 9.412256 6.538010 7.244687 9.800361 9.980433 11.490464 10.743294 6.517432 5.645765 3.527863 2.386206 3.627223 4.336127 0.000000 7.752278 2.717397 0.990885 5.128882 5.738162 6.380971 4.352925 6.758823 7.301988 2.870475 2.028353 3.276851 4.531132 5.289576 5.352549 6.577197 6.629981 7.164983 6.436486 5.111672 6.286585 7.051701 4.960896 4.598199 6.391537 7.448289 8.279671 6.974591 2.483041 3.021590 2.344830 3.382436 3.608991 5.098435 5.228086 0.000000 8.773377 4.892956 6.721879 6.697680 6.787478 7.302071 5.497633 8.270109 8.692537 5.716703 5.315003 4.737808 3.451312 2.176301 3.914228 1.096298 3.437529 2.179494 6.194476 6.656811 7.541836 6.791668 4.534780 5.707547 8.927377 8.566812 9.259130 9.327393 6.762192 5.794790 5.374664 5.589011 4.904036 2.511390 5.011601 7.294696 0.000000 11.383576 6.314642 6.728874 9.117715 8.977708 10.222278 7.931845 10.403519 11.480996 7.281943 5.627941 4.729718 3.454512 3.920361 2.178797 3.438928 1.096119 2.179933 8.696884 8.322033 10.520243 10.048732 7.272500 8.392553 10.778334 10.542936 12.311039 11.846318 8.154271 6.936742 5.277322 4.731662 5.480004 5.015401 2.504125 7.376407 4.346401 0.000000 10.535683 6.365269 7.606873 8.527388 8.353582 9.365354 7.381323 9.795410 10.661046 7.227569 6.247238 5.469732 3.947537 3.446456 3.443940 2.183451 2.181609 1.096001 7.796096 7.954266 9.714526 8.933811 6.470454 7.783304 10.398586 9.906381 11.336397 11.236747 8.262146 7.006129 6.015540 5.939466 5.965038 4.353639 4.347781 8.217206 2.513753 2.514663 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7045311 0.1529749 0.1363033</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= 211 211 211 211 211 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 11325 NPrTT= 57057 LenC2= 9679 LenP2D= 30627.</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= 222 RedAO= T EigKep= 1.09D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 213 213 213 213 214 MxSgAt= 39 MxSgA2= 39.</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">-825.069443544609</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.160484529127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091040984518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.358848188798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.198363659671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.368123378065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009275189266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.372209921940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004086543875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.372343499801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133577862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.372360373791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016873989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.372212236050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000148137741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.372212274487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.372212758733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000484246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.372212891118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.372212902143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.372212902684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.372212902678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.372212902683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-825.372212903</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.225704008273e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.525913609775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.578113961617e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=312081697.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169144 IEndB=      169144 NGot=   939524096 MDV=   632987072</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987072 LenY=   632937347</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=  24753 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">-3.13945345e-02 5.31526966e-03 -6.61867819e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020515670 0.025005847 -0.008164804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016685943 0.007738514 0.023018210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000251176 -0.019543465 0.003580492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002254231 -0.009741250 -0.000395198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012290398 -0.007526954 -0.008806179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007140056 -0.008987721 -0.000318010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004950143 -0.008224414 0.001951243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008484128 0.001246125 -0.008839529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000519070 -0.000970980 0.015650087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009219701 0.000146944 -0.002541398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022012672 0.000548604 0.012357070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006077221 0.000213912 0.003496526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015631473 -0.026353240 0.008412820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002788147 0.013125847 0.010709776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008773056 0.001553556 -0.012974503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002217867 0.009685898 0.007529251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007826840 0.001482982 -0.010694096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006578427 0.011859064 -0.002566214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004198422 0.013297007 -0.001092514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006956801 -0.004534833 -0.001114668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002341580 -0.004303055 0.005354338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001495190 0.013571835 0.003432506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006193907 0.012639440 -0.000291464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001600584 -0.004010801 0.003903185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001052447 -0.011360354 -0.000342811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001745033 0.005303678 -0.003833916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004003151 0.005157099 0.001415184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000325390 -0.011202048 0.000851827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006973204 -0.006861480 -0.000761193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004168057 0.005116708 -0.012448360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000047530 0.008536304 -0.010700625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002819232 -0.004548642 -0.005819661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007179882 -0.000827701 0.003074174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004446272 -0.003166352 0.003550207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000354524 -0.006846921 -0.002678183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010462739 -0.009452733 -0.011678523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000649591 0.005539721 0.004155560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004627209 0.000878279 -0.005263144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003480701 0.005815580 -0.001117464</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026353240</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008533701</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">-825.391910453360</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.391934134624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023681264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.391933924113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000210511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.391934328922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000404809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.391934339007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.391934341914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.391934342051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.391934342094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-825.391934342</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.213028769910e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.497084027801e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.564546498521e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=312081697.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169144 IEndB=      169144 NGot=   939524096 MDV=   632987072</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987072 LenY=   632937347</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=  24753 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="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.213028769910D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2453.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T11:08:03.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
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                     </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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                               delimiter="|"
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.79289157e-01 -1.21000406e-02 -5.50278822e-01</array>
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.7298709,0.2835065,6.4463644,-8.1835234,6.5305476,4.4149597</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H21N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1792892 -0.0121 -0.5502788</array>
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                     </property>
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                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.15469999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H21NO3/c16-14(12-13-4-2-1-3-5-13)18-11-8-15-6-9-17-10-7-15/h1-5,14,16H,6-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,5,6,7,8,9,10,12,13,11,4,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,13.3/rA:39OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2s3;s11;s12;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s3;s16;s17;s18;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000050839</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H21NO3)]</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="5.60484"
                        y3="1.2986"
                        z3="-0.49362"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.40025"
                        y3="-1.27237"
                        z3="0.55379"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.16659"
                        y3="-3.44154"
                        z3="-0.22563"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.10347"
                        y3="0.00665"
                        z3="0.23322"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.22317"
                        y3="0.81934"
                        z3="-1.00656"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.0385"
                        y3="0.5184"
                        z3="1.26948"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.70943"
                        y3="-0.11281"
                        z3="0.71981"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.67388"
                        y3="0.79264"
                        z3="-1.51515"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.47842"
                        y3="0.49078"
                        z3="0.73171"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.93405"
                        y3="-1.18527"
                        z3="-0.06014"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.38434"
                        y3="-1.99484"
                        z3="-0.24461"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.76161"
                        y3="-1.75895"
                        z3="0.38887"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.30821"
                        y3="-0.35714"
                        z3="0.15791"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.76832"
                        y3="0.76356"
                        z3="0.84241"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.37388"
                        y3="-0.14471"
                        z3="-0.75413"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.28254"
                        y3="2.06028"
                        z3="0.61985"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.88961"
                        y3="1.1525"
                        z3="-0.98114"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.3448"
                        y3="2.2607"
                        z3="-0.2934"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.91813"
                        y3="1.88097"
                        z3="-0.82361"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.55768"
                        y3="0.40632"
                        z3="-1.78737"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.96953"
                        y3="-0.12649"
                        z3="2.16574"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.78494"
                        y3="1.56485"
                        z3="1.57459"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.15031"
                        y3="0.8524"
                        z3="0.66817"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.73119"
                        y3="-0.42107"
                        z3="1.78098"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.95065"
                        y3="-0.24765"
                        z3="-1.79237"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.80246"
                        y3="1.45645"
                        z3="-2.38608"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.18242"
                        y3="0.9372"
                        z3="1.45325"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.77419"
                        y3="-0.55943"
                        z3="0.51939"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.47409"
                        y3="-2.15069"
                        z3="0.0202"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.83574"
                        y3="-0.91485"
                        z3="-1.13509"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.3336"
                        y3="-1.61761"
                        z3="-1.29354"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.44656"
                        y3="-2.51321"
                        z3="-0.03536"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.65378"
                        y3="-1.97547"
                        z3="1.46758"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.94112"
                        y3="0.60829"
                        z3="1.54299"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.80738"
                        y3="-1.00233"
                        z3="-1.2841"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.34368"
                        y3="-3.66702"
                        z3="-0.72945"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.85834"
                        y3="2.91465"
                        z3="1.1602"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.71603"
                        y3="1.29612"
                        z3="-1.68675"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.74533"
                        y3="3.26673"
                        z3="-0.46283"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <formula concise="C 14 H 21 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.15469999999988</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/C14H21NO3/c16-14(12-13-4-2-1-3-5-13)18-11-8-15-6-9-17-10-7-15/h1-5,14,16H,6-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,5,6,7,8,9,10,12,13,11,4,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,13.3/rA:39OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2s3;s11;s12;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s3;s16;s17;s18;/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-19163.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=000050839-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">000050839</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000181 0.000041 0.062163 0.023563</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">-4.340998e-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">1285.8427191260</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">516</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="5.604843"
                                 y3="1.298597"
                                 z3="-0.493622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.40025"
                                 y3="-1.272367"
                                 z3="0.553793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.166587"
                                 y3="-3.441538"
                                 z3="-0.22563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.103475"
                                 y3="0.006654"
                                 z3="0.233217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.223165"
                                 y3="0.819336"
                                 z3="-1.006562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.038496"
                                 y3="0.518395"
                                 z3="1.269478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.709432"
                                 y3="-0.112814"
                                 z3="0.719813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.673879"
                                 y3="0.792636"
                                 z3="-1.51515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.478418"
                                 y3="0.490778"
                                 z3="0.731714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.934045"
                                 y3="-1.185267"
                                 z3="-0.060138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.384344"
                                 y3="-1.994842"
                                 z3="-0.244614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.761612"
                                 y3="-1.758948"
                                 z3="0.388867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.308209"
                                 y3="-0.357137"
                                 z3="0.157913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.768322"
                                 y3="0.763559"
                                 z3="0.842405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.373876"
                                 y3="-0.144707"
                                 z3="-0.754126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.282544"
                                 y3="2.060284"
                                 z3="0.619853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.889612"
                                 y3="1.152503"
                                 z3="-0.981142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.3448"
                                 y3="2.260703"
                                 z3="-0.293403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.918128"
                                 y3="1.880968"
                                 z3="-0.823609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.557683"
                                 y3="0.406324"
                                 z3="-1.787369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.969527"
                                 y3="-0.126485"
                                 z3="2.165735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.784939"
                                 y3="1.564852"
                                 z3="1.574589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.150315"
                                 y3="0.852403"
                                 z3="0.668169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.731187"
                                 y3="-0.421071"
                                 z3="1.780976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.950649"
                                 y3="-0.24765"
                                 z3="-1.79237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.802461"
                                 y3="1.456445"
                                 z3="-2.386078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.182423"
                                 y3="0.937201"
                                 z3="1.453254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.774185"
                                 y3="-0.559429"
                                 z3="0.519394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.474094"
                                 y3="-2.150694"
                                 z3="0.020201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.835736"
                                 y3="-0.914846"
                                 z3="-1.135095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.333602"
                                 y3="-1.617608"
                                 z3="-1.293539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.446555"
                                 y3="-2.513211"
                                 z3="-0.035361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.653781"
                                 y3="-1.975469"
                                 z3="1.467575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.941122"
                                 y3="0.608293"
                                 z3="1.542986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.807384"
                                 y3="-1.002329"
                                 z3="-1.284104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.343676"
                                 y3="-3.667016"
                                 z3="-0.729446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.858335"
                                 y3="2.914649"
                                 z3="1.160204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.716033"
                                 y3="1.296121"
                                 z3="-1.686748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.745333"
                                 y3="3.266729"
                                 z3="-0.462829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.15469999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21NO3/c16-14(12-13-4-2-1-3-5-13)18-11-8-15-6-9-17-10-7-15/h1-5,14,16H,6-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,5,6,7,8,9,10,12,13,11,4,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,13.3/rA:39OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2s3;s11;s12;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 6.615745 0.000000 8.270004 2.429007 0.000000 2.907620 3.743628 5.507631 0.000000 2.482980 4.465318 6.167238 1.487222 0.000000 2.484085 4.839576 6.708898 1.486600 2.436327 0.000000 4.317260 2.413065 4.499528 1.481352 2.478036 2.474893 0.000000 1.471805 5.855899 7.328174 2.478048 1.537513 2.869333 3.821367 0.000000 1.473093 6.139957 7.780470 2.474516 2.866308 1.537312 3.817030 2.405577 0.000000 5.307904 1.471340 3.087200 2.492621 3.186569 3.782586 1.536133 4.473871 4.907900 0.000000 7.730296 1.458720 1.463116 4.937087 5.452458 6.165714 3.747479 6.788694 7.364036 2.462594 0.000000 8.951253 2.416608 2.398504 6.127057 6.664257 7.225181 4.775931 8.088411 8.548503 3.766775 1.534214 0.000000 9.088919 3.074182 3.774544 6.422438 6.737873 7.481725 5.054913 8.236191 8.846074 4.327824 2.558391 1.522229 0.000000 8.495948 3.136249 4.624835 5.951640 6.270543 6.824608 4.564355 7.806745 8.251993 4.280190 3.271969 2.562964 1.419847 0.000000 10.085922 4.332663 4.629806 7.543775 7.662123 8.677712 6.259405 9.127959 9.983950 5.453293 3.552450 2.551784 1.418657 2.439603 0.000000 8.989196 4.406648 5.955011 6.719235 6.819782 7.509798 5.445381 8.334857 8.901141 5.364290 4.560100 3.861510 2.461295 1.412604 2.817944 0.000000 10.506789 5.328263 5.961286 8.165603 8.119655 9.229220 6.931209 9.585146 10.529378 6.342586 4.768140 3.857701 2.465217 2.824265 1.414310 2.443342 0.000000 9.998056 5.362816 6.528490 7.799671 7.736939 8.703901 6.581331 9.218702 10.033898 6.308354 5.184240 4.373736 2.851542 2.452913 2.449308 1.415130 1.413475 0.000000 2.768842 4.780417 6.735840 2.159696 1.119635 2.737306 2.796116 2.178384 3.302536 3.731122 5.819657 6.854089 6.688780 6.029919 7.568455 6.368993 7.843232 7.292149 0.000000 3.428574 4.128972 5.578105 2.130820 1.105941 3.398482 2.697220 2.168323 3.857927 2.855291 4.866751 6.141604 6.227012 5.950601 7.029775 6.529820 7.527881 7.301707 1.798146 0.000000 3.431807 4.796494 6.564135 2.121885 3.393391 1.106302 2.683078 3.858732 2.171217 3.910202 6.161532 7.150554 7.553144 6.924015 8.839587 7.730734 9.488045 8.993001 3.751198 4.231338 0.000000 2.767750 5.158260 7.267898 2.166022 2.744763 1.119132 2.802309 3.306512 2.175303 4.285217 6.534708 7.437131 7.484234 6.642544 8.655158 7.148866 9.052603 8.370559 2.569561 3.761796 1.801152 0.000000 4.625113 2.632866 4.960327 2.172397 2.665056 2.968960 1.116657 4.145595 4.343649 2.174696 3.919754 4.711723 4.647772 3.923515 5.790841 4.594731 6.268254 5.753627 2.531504 2.865194 3.338994 2.875835 0.000000 4.810017 2.602635 4.641851 2.112269 3.396318 2.543207 1.105243 4.582245 3.996769 2.146889 4.035629 4.890105 5.294708 4.746561 6.616261 5.713390 7.344414 6.957915 3.673156 3.755098 2.290194 2.864329 1.788152 0.000000 2.122639 5.931833 7.076452 2.753130 2.177190 3.285386 4.103015 1.111597 2.682315 4.473574 6.751323 8.156028 8.486715 8.218704 9.382714 8.884303 9.972425 9.743927 3.098492 2.480724 4.079691 3.997556 4.659067 4.812880 0.000000 2.061583 6.569434 8.017937 3.442260 2.191609 3.850542 4.655745 1.102584 3.333175 5.230036 7.400933 8.674922 8.691602 8.259537 9.456855 8.646823 9.798087 9.417988 2.484399 2.549556 4.890649 4.090720 4.799111 5.506553 1.810632 0.000000 2.062652 7.001629 8.717795 3.440106 3.849908 2.192167 4.652754 3.332871 1.102514 5.860094 8.290693 9.402016 9.665677 8.973245 10.838750 9.567731 11.338545 10.752902 4.090284 4.891033 2.556553 2.481249 5.093688 4.665384 3.668135 4.112710 0.000000 2.123002 6.215554 7.552214 2.745003 3.276772 2.176453 4.094124 2.679202 1.111527 4.914721 7.340889 8.620656 9.091835 8.650379 10.236063 9.428538 10.904077 10.536016 3.989518 4.074275 2.480861 3.095659 4.836897 4.237519 2.473797 3.667392 1.810705 0.000000 5.405988 2.137602 2.949561 2.711901 3.596466 3.906518 2.167440 4.610761 4.849560 1.109124 2.874906 4.269729 5.109426 5.212196 6.230756 6.381028 7.239513 7.308782 4.364808 3.313580 3.863667 4.643426 3.089221 2.481536 4.358145 5.466229 5.810086 4.612169 0.000000 5.296716 2.123164 3.349716 2.804297 2.953595 4.253683 2.201655 4.217971 5.197620 1.112800 2.624520 3.996984 4.376664 4.440359 5.279991 5.375079 6.089109 6.134371 3.499994 2.266286 4.619268 4.710529 2.544384 3.090164 4.220150 4.787785 6.222274 5.220338 1.808184 0.000000 7.568761 2.098326 2.120152 4.965568 5.175440 6.323844 3.946903 6.476744 7.412864 2.617331 1.115851 2.211262 2.755825 3.505800 3.421063 4.581084 4.518442 5.010876 5.526127 4.413872 6.504860 6.674854 4.014859 4.503030 6.451157 6.949440 8.400152 7.411282 3.145354 2.285827 0.000000 9.831973 3.341672 2.469058 7.023158 7.518927 8.180417 5.737281 8.891561 9.448148 4.577522 2.136635 1.103644 2.169136 3.459436 2.643172 4.623101 4.051466 4.864533 7.774274 6.902470 8.095650 8.456775 5.740516 5.872405 8.873155 9.451471 10.336273 9.441772 4.934298 4.701298 2.617191 0.000000 9.097839 2.531354 2.688503 6.212765 6.962096 7.144590 4.802735 8.381745 8.529744 3.978797 2.131534 1.105495 2.182313 2.811802 3.353561 4.171484 4.558439 4.889350 7.153167 6.589913 6.911901 7.348635 4.806980 4.662866 8.452216 9.067757 9.303889 8.598536 4.377779 4.480574 3.081345 1.782266 0.000000 7.846393 2.624818 4.486540 5.246468 5.763210 5.986545 3.811057 7.290022 7.464687 3.748793 3.206529 2.758446 2.172420 1.095071 3.429581 2.181712 3.919309 3.446803 5.552728 5.601009 5.988613 5.805496 3.222092 3.821267 7.704138 7.850657 8.130696 7.870024 4.646997 4.147651 3.656445 3.808057 2.681305 0.000000 10.692689 4.782637 4.508382 8.118005 8.239248 9.331826 6.875741 9.652442 10.587285 5.873293 3.712523 2.748907 2.177892 3.434847 1.097416 3.915327 2.177579 3.441344 8.258874 7.515437 9.471149 9.412256 6.538010 7.244687 9.800361 9.980433 11.490464 10.743294 6.517432 5.645765 3.527863 2.386206 3.627223 4.336127 0.000000 7.752277 2.717397 0.990885 5.128881 5.738162 6.380971 4.352925 6.758823 7.301987 2.870474 2.028353 3.276852 4.531132 5.289576 5.352549 6.577197 6.629981 7.164983 6.436487 5.111671 6.286585 7.051701 4.960896 4.598199 6.391537 7.448289 8.279672 6.974591 2.483041 3.021590 2.344830 3.382437 3.608991 5.098436 5.228087 0.000000 8.773377 4.892956 6.721879 6.697680 6.787478 7.302072 5.497633 8.270109 8.692537 5.716703 5.315004 4.737808 3.451312 2.176301 3.914228 1.096299 3.437529 2.179495 6.194476 6.656811 7.541836 6.791668 4.534780 5.707547 8.927377 8.566812 9.259130 9.327393 6.762193 5.794790 5.374665 5.589011 4.904036 2.511390 5.011602 7.294697 0.000000 11.383575 6.314642 6.728873 9.117714 8.977708 10.222278 7.931845 10.403519 11.480996 7.281942 5.627941 4.729718 3.454512 3.920362 2.178797 3.438927 1.096119 2.179933 8.696884 8.322033 10.520243 10.048731 7.272500 8.392553 10.778334 10.542935 12.311039 11.846317 8.154271 6.936741 5.277322 4.731661 5.480004 5.015400 2.504124 7.376407 4.346402 0.000000 10.535684 6.365270 7.606874 8.527389 8.353582 9.365355 7.381324 9.795411 10.661047 7.227570 6.247239 5.469732 3.947537 3.446457 3.443941 2.183452 2.181609 1.096002 7.796097 7.954267 9.714527 8.933812 6.470455 7.783305 10.398587 9.906381 11.336398 11.236748 8.262146 7.006129 6.015541 5.939466 5.965039 4.353639 4.347781 8.217207 2.513754 2.514663 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H21NO3</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="5.485186"
                                 y3="-1.095631"
                                 z3="0.495951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.632019"
                                 y3="1.209654"
                                 z3="-0.52068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.516925"
                                 y3="3.30196"
                                 z3="0.339128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.92895"
                                 y3="0.097542"
                                 z3="-0.208499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.076645"
                                 y3="-0.760118"
                                 z3="0.997501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.900171"
                                 y3="-0.321473"
                                 z3="-1.253073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.535987"
                                 y3="0.166759"
                                 z3="-0.707766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.518473"
                                 y3="-0.68155"
                                 z3="1.525617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.330857"
                                 y3="-0.24378"
                                 z3="-0.695911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.698235"
                                 y3="1.164276"
                                 z3="0.106381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.660459"
                                 y3="1.846587"
                                 z3="0.294484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.016865"
                                 y3="1.568333"
                                 z3="-0.366235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.493391"
                                 y3="0.132028"
                                 z3="-0.201513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.889381"
                                 y3="-0.929642"
                                 z3="-0.925388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.556622"
                                 y3="-0.172871"
                                 z3="0.686837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.33887"
                                 y3="-2.259091"
                                 z3="-0.764223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.007646"
                                 y3="-1.503071"
                                 z3="0.852421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.399323"
                                 y3="-2.551884"
                                 z3="0.125892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.828414"
                                 y3="-1.827096"
                                 z3="0.766154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.382428"
                                 y3="-0.415053"
                                 z3="1.786232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.807993"
                                 y3="0.356688"
                                 z3="-2.122272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.7039"
                                 y3="-1.365491"
                                 z3="-1.605152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.026535"
                                 y3="-0.826905"
                                 z3="-0.704003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.553449"
                                 y3="0.520667"
                                 z3="-1.75467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.738545"
                                 y3="0.358678"
                                 z3="1.849875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.671428"
                                 y3="-1.374493"
                                 z3="2.369492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.064612"
                                 y3="-0.622754"
                                 z3="-1.426335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.570097"
                                 y3="0.810076"
                                 z3="-0.435827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.188946"
                                 y3="2.158405"
                                 z3="0.07371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.602236"
                                 y3="0.843649"
                                 z3="1.167657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.601856"
                                 y3="1.428053"
                                 z3="1.327208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.744127"
                                 y3="2.268108"
                                 z3="0.080344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.908554"
                                 y3="1.835821"
                                 z3="-1.433399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.063659"
                                 y3="-0.702892"
                                 z3="-1.607992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.039239"
                                 y3="0.638286"
                                 z3="1.246682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.712173"
                                 y3="3.547222"
                                 z3="0.862649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.865593"
                                 y3="-3.067028"
                                 z3="-1.334415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.833242"
                                 y3="-1.718373"
                                 z3="1.540545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.749597"
                                 y3="-3.583241"
                                 z3="0.247675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.15469999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21NO3/c16-14(12-13-4-2-1-3-5-13)18-11-8-15-6-9-17-10-7-15/h1-5,14,16H,6-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,5,6,7,8,9,10,12,13,11,4,3,1,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,13.3/rA:39OOONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2s3;s11;s12;s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;s15;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7045311 0.1529749 0.1363033</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= 11325 NPrTT= 57057 LenC2= 9679 LenP2D= 30627.</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= 222 RedAO= T EigKep= 1.09D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 213 213 214 214 214 MxSgAt= 39 MxSgA2= 39.</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">-825.113981685063</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.192437353084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078455668020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.376062676804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183625323721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.386838862185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010776185381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.391626035499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004787173315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.391869124210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000243088711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.391884140977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015016766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.391887017431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002876455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.391959042802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072025371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.391959287712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000244910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.391959265109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000022603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.391959382244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.391959387199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.391959387382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.391959387411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-825.391959387</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.213027580063e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.497083785911e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.564546349391e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=312082069.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169516 IEndB=      169516 NGot=   939524096 MDV=   632986700</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632986700 LenY=   632936975</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=  24753 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 939523480 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=311924012.</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= 24753 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 2.40D+02 5.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 4.79D+01 1.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 2.02D-01 4.19D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 3.00D-05 6.95D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 7.96D-09 9.20D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 6.63D-13 5.41D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 3.54D-16 1.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 537 with 120 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 162.96 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">186.214 6.542 168.170 -21.085 2.983 134.500</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">265.994 7.434 304.332 -54.541 9.237 238.744</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">PT2618.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T11:19:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.77152 -18.76974 -18.76026 -14.00066 -10.00189 -9.95083 -9.94202 -9.94098 -9.92730 -9.92681 -9.92609 -9.91150 -9.90280 -9.90205 -9.90161 -9.90112 -9.89844 -9.89658 -0.96848 -0.93386 -0.91348 -0.84523 -0.77327 -0.71713 -0.70191 -0.68918 -0.66847 -0.64855 -0.61448 -0.58993 -0.56240 -0.54771 -0.53971 -0.51861 -0.50687 -0.48346 -0.46617 -0.44869 -0.44071 -0.43637 -0.42310 -0.41783 -0.40767 -0.40250 -0.40033 -0.38970 -0.37765 -0.36740 -0.35932 -0.35651 -0.35479 -0.34278 -0.33179 -0.32678 -0.31822 -0.31494 -0.30718 -0.29879 -0.29229 -0.29155 -0.28481 -0.25863 -0.23835 -0.22593 -0.21948 -0.21435 -0.20523 -0.17564</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.03395 -0.03307 0.02541 0.04117 0.06470 0.07715 0.08811 0.09560 0.09823 0.10349 0.10554 0.10942 0.12045 0.12568 0.12727 0.12943 0.13427 0.13716 0.14190 0.14725 0.15057 0.15384 0.16105 0.16289 0.17136 0.17374 0.17913 0.18536 0.19062 0.19669 0.19858 0.20362 0.20581 0.21154 0.21619 0.22252 0.23049 0.23849 0.24814 0.25553 0.26930 0.27419 0.28882 0.29033 0.29841 0.30676 0.31713 0.32221 0.32859 0.33149 0.33271 0.33966 0.34973 0.35239 0.36114 0.36183 0.36739 0.37455 0.37520 0.37621 0.39096 0.39808 0.40513 0.41136 0.41505 0.41982 0.42950 0.43796 0.44635 0.45105 0.46677 0.48341 0.48626 0.48907 0.49862 0.51672 0.52237 0.56072 0.57411 0.60889 0.62163 0.62584 0.64187 0.66048 0.66958 0.67629 0.71473 0.73559 0.75501 0.76240 0.78924 0.83117 0.83953 0.85638 0.87904 0.89707 0.89957 0.90314 0.91188 0.91840 0.92570 0.93189 0.94900 0.95222 0.96349 0.97234 0.98586 0.99066 1.01366 1.03992 1.04286 1.05374 1.07208 1.08974 1.09927 1.11439 1.11891 1.13510 1.13898 1.15283 1.16589 1.17906 1.18372 1.20623 1.21227 1.24859 1.27661 1.32259 1.36037 1.39245 1.47674 1.50116 1.51924 1.65713 1.70474 1.78167 22.30936 22.45376 22.47461 22.52861 22.54769 22.55548 22.56045 22.59267 22.63323 22.64559 22.64688 22.67515 22.68556 22.78339 31.52532 41.49545 41.52110 41.54123</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.246136 -0.261059 -0.429048 -0.101562 -0.337566 -0.350550 -0.364205 -0.318744 -0.314879 -0.265233 -0.018976 -0.582977 0.455557 -0.369736 -0.433161 -0.228481 -0.222146 -0.245707 0.197345 0.200973 0.214448 0.193488 0.201539 0.223598 0.191417 0.215621 0.215299 0.192909 0.211618 0.187939 0.203414 0.228694 0.244443 0.256865 0.232291 0.349714 0.222820 0.223752 0.226422</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.246136 -0.261059 -0.079333 -0.101562 0.060751 0.057386 0.060933 0.088294 0.093330 0.134323 0.184438 -0.109839 0.455557 -0.112872 -0.200870 -0.005661 0.001605 -0.019285</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">1.72317361e-01 -2.25796390e-03 5.52527453e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.86213829e+02 6.54173045e+00 1.68170217e+02 -2.10849400e+01 2.98301582e+00 1.34500230e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.8882 -3.9485 -0.0005 -0.0003 0.0002 3.4303 11.7055 19.1576 26.8945</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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