<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115595</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Aug-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="-1.2953"
                        y3="-0.9770"
                        z3="2.3717"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.4757"
                        y3="-0.2343"
                        z3="-2.2764"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.3033"
                        y3="1.2512"
                        z3="-0.2589"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.7427"
                        y3="0.1975"
                        z3="1.0537"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.3502"
                        y3="0.5361"
                        z3="-1.2296"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.5084"
                        y3="-0.3511"
                        z3="0.1582"/>
                  <atom elementType="C" id="a7" x3="0.5574" y3="0.7186" z3="0.5497"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.8234"
                        y3="0.3197"
                        z3="-0.2398"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.3807"
                        y3="-1.6270"
                        z3="0.1580"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.7296"
                        y3="-1.2020"
                        z3="-0.4374"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.1138"
                        y3="0.7344"
                        z3="0.4578"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.1559"
                        y3="2.1744"
                        z3="0.3195"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.5348"
                        y3="-0.4351"
                        z3="1.2916"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.0926"
                        y3="-0.0444"
                        z3="-1.2279"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.2218"
                        y3="-2.8523"
                        z3="-0.5200"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.3392"
                        y3="0.3463"
                        z3="-0.3644"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.2021"
                        y3="0.7093"
                        z3="-0.1496"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.6268"
                        y3="0.7356"
                        z3="0.3439"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.7722"
                        y3="0.6191"
                        z3="1.6244"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.7989"
                        y3="0.7957"
                        z3="-1.2295"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.5842"
                        y3="-1.9224"
                        z3="1.1974"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.7944"
                        y3="-1.4428"
                        z3="-1.5049"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.5299"
                        y3="-1.7564"
                        z3="0.0645"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.1723"
                        y3="0.2659"
                        z3="1.4485"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.1166"
                        y3="1.8188"
                        z3="0.6198"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.0015"
                        y3="2.3952"
                        z3="-0.7408"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.7628"
                        y3="2.4185"
                        z3="0.8612"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.9375"
                        y3="2.8507"
                        z3="0.6808"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.3598"
                        y3="-2.7097"
                        z3="-1.5954"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.4362"
                        y3="-3.7184"
                        z3="-0.3892"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.1934"
                        y3="-3.1010"
                        z3="-0.0813"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.3034"
                        y3="0.8452"
                        z3="-1.3401"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.3703"
                        y3="-0.7305"
                        z3="-0.5568"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.3914"
                        y3="0.2379"
                        z3="1.8349"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.7075"
                        y3="0.8312"
                        z3="-2.1340"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.6670"
                        y3="1.8153"
                        z3="0.5205"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.7137"
                        y3="0.2257"
                        z3="1.3087"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.4932"
                        y3="0.4595"
                        z3="-0.2652"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <formula concise="C 13 H 20 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</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/C13H20N2O3/c1-4-5-9-6-7(2)13(8(9)3)10(16)14-12(18)15-11(13)17/h7-9,14-15H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,12,16,11,10,9,7,8,13,14,17,6,4,5,1,2,3/E:(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:38O1O1O1NNCCCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s8;s7;s1s4s6;s2s5s6;s9;s11;s3s4s5;s16;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s4;s5;s18;s18;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-19544.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=000115595.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000115595</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 14.0030740 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 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="38">0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">13 14 17 13 17 34 14 17 35 7 9 13 14 8 12 19 10 11 20 10 15 21 22 23 16 24 25 26 27 28 29 30 31 18 32 33 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2319 1.2313 1.2322 1.3841 1.386 1.0162 1.3851 1.3864 1.0162 1.56 1.5551 1.5314 1.5351 1.5444 1.5276 1.1005 1.5373 1.5244 1.0985 1.5345 1.5245 1.0996 1.0962 1.0953 1.5259 1.0975 1.0964 1.0944 1.0941 1.0949 1.0936 1.0955 1.0947 1.5202 1.0964 1.0943 1.0948 1.0947 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">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 A73 A74 A75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">13 13 17 14 14 17 7 7 7 9 9 13 6 6 6 8 8 12 7 7 7 10 10 11 6 6 6 10 10 15 8 8 8 9 9 22 8 8 8 16 16 24 7 7 7 26 26 27 1 1 4 2 2 5 9 9 9 29 29 30 11 11 11 18 18 32 3 3 4 16 16 16 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">4 4 4 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">17 34 34 17 35 35 9 13 14 13 14 14 8 12 19 12 19 19 10 11 20 11 20 20 10 15 21 15 21 21 9 22 23 22 23 23 16 24 25 24 25 25 26 27 28 27 28 28 4 6 6 5 6 6 29 30 31 30 31 31 18 32 33 32 33 33 4 5 5 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">127.3915 116.3026 116.1766 127.5387 116.2333 116.1649 99.9052 108.0468 110.4634 109.7723 112.4186 115.0974 104.753 115.8556 108.4485 112.6167 108.4136 106.5371 105.7446 112.9361 109.2911 112.3179 108.1646 108.2584 105.9852 115.6922 109.0326 113.4196 106.1707 106.1184 106.1355 109.8149 113.4235 111.6517 108.9232 106.9679 111.3482 110.0049 109.8058 109.575 109.2154 106.7799 112.0901 111.0209 110.5668 108.2944 107.3221 107.3512 121.4261 122.8695 115.6345 121.2319 123.19 115.4903 112.4838 110.1785 110.8027 107.2353 108.1632 107.7962 111.3463 109.7279 111.5829 109.0104 108.0489 106.9905 122.3879 122.3435 115.2465 111.0268 111.0129 110.2782 108.3177 108.0288 108.0675</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="118">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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">17 17 34 34 13 13 34 34 17 17 35 35 14 14 35 35 9 9 9 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 7 7 9 9 14 14 7 7 9 9 13 13 6 6 6 12 12 12 19 19 19 6 6 6 8 8 8 19 19 19 7 7 7 11 11 11 20 20 20 7 7 7 10 10 10 20 20 20 6 6 6 15 15 15 21 21 21 6 6 6 10 10 10 21 21 21 8 8 8 24 24 24 25 25 25 11 11 11 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">13 13 13 13 17 17 17 17 14 14 14 14 17 17 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 12 19 8 12 19 8 12 19 10 15 21 10 15 21 10 15 21 1 4 1 4 1 4 2 5 2 5 2 5 10 11 20 10 11 20 10 11 20 26 27 28 26 27 28 26 27 28 9 22 23 9 22 23 9 22 23 16 24 25 16 24 25 16 24 25 8 22 23 8 22 23 8 22 23 29 30 31 29 30 31 29 30 31 18 32 33 18 32 33 18 32 33 36 37 38 36 37 38 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">-172.056 10.9011 3.6239 -173.4191 179.5824 1.2549 3.8978 -174.4296 174.2222 -9.0796 -2.7576 173.9407 179.4274 -2.2444 -3.5912 174.7371 40.494 165.2113 -75.1124 155.2066 -80.0761 39.6002 -78.0855 46.6318 166.3081 -38.5607 -165.1894 75.3477 -151.9488 81.4225 -38.0403 78.5657 -48.063 -167.5259 -74.0566 102.9391 33.9652 -149.039 161.9815 -21.0228 74.1438 -102.4826 -36.5003 146.8733 -163.1786 20.1951 -28.0014 -151.2121 88.2206 -154.7458 82.0435 -38.5238 87.6292 -35.5815 -156.1488 -63.8828 57.3747 176.4152 56.6776 177.9351 -63.0244 175.4056 -63.337 55.7036 3.5254 124.3564 -116.0293 127.1267 -112.0422 7.5721 -113.4592 7.3719 126.9862 -178.9487 59.3752 -57.8613 61.5655 -60.1106 -177.3471 -57.7938 -179.47 63.2936 22.4028 -97.2353 144.8587 150.3941 30.7561 -87.1499 -93.463 146.899 28.993 65.5369 -174.8762 -55.6705 -57.2438 62.3432 -178.4511 -173.4175 -53.8306 65.3751 -178.893 60.3307 -58.0739 -56.9674 -177.7436 63.8517 59.6749 -61.1013 -179.5059 -59.6804 60.8735 -179.3838 61.5158 -177.9303 -58.1876 177.4498 -61.9964 57.7464</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">228</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11026 NPrTT= 55716 LenC2= 10119 LenP2D= 33350.</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= 220 RedAO= T EigKep= 1.04D-03 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 14 out of a maximum of 228</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="108">0.00040 0.00230 0.00376 0.00424 0.00440 0.00455 0.00498 0.00736 0.00924 0.01814 0.01880 0.01889 0.02000 0.02523 0.02645 0.03467 0.03504 0.03580 0.03605 0.03705 0.03926 0.04012 0.04173 0.04380 0.04690 0.04854 0.04872 0.04921 0.05354 0.05386 0.05400 0.05551 0.05619 0.05635 0.05698 0.05750 0.05901 0.06365 0.07047 0.07441 0.08387 0.08570 0.10018 0.10104 0.12255 0.12366 0.12468 0.14463 0.15366 0.15896 0.15971 0.15992 0.15999 0.16001 0.16005 0.16015 0.16030 0.16065 0.16122 0.16200 0.17947 0.18612 0.21646 0.22332 0.22879 0.23328 0.23478 0.23866 0.24996 0.25059 0.26027 0.26464 0.27538 0.28574 0.28893 0.29658 0.29835 0.29946 0.30189 0.30213 0.32719 0.33623 0.33770 0.33920 0.33990 0.34083 0.34108 0.34168 0.34191 0.34242 0.34269 0.34277 0.34291 0.34295 0.34305 0.34344 0.34391 0.34435 0.35081 0.44669 0.44948 0.45022 0.46060 0.47864 0.48116 0.85033 0.90191 0.90488</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.14747844D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00060983 0.00000029</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000103 0.00000101</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="232">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 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 A73 A74 A75 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="232">2.38146 2.38251 2.37322 2.66001 2.65490 1.93759 2.66577 2.65361 1.93821 2.99448 3.00006 2.89493 2.88909 2.95074 2.90861 2.09702 2.95232 2.92513 2.09179 2.93708 2.90731 2.09419 2.08541 2.09148 2.92155 2.09938 2.09860 2.08910 2.09073 2.08819 2.08919 2.08839 2.09095 2.91752 2.09596 2.09511 2.09109 2.09082 2.08900 2.22263 2.03921 2.02134 2.23061 2.03348 2.01909 1.75736 1.91202 1.93469 1.90675 1.92852 2.00796 1.83933 2.00711 1.81500 2.00090 1.88980 1.89982 1.84426 1.94997 1.88644 1.99421 1.89116 1.89426 1.82588 2.01427 1.80963 2.00147 1.89943 1.90098 1.87001 1.92455 1.95459 1.91710 1.91894 1.87893 1.98205 1.90555 1.91262 1.90956 1.89430 1.85550 1.94536 1.95451 1.91994 1.89598 1.87480 1.86998 2.08404 2.13770 2.06144 2.07247 2.15735 2.05336 1.94443 1.91668 1.95684 1.87343 1.89686 1.87231 1.96795 1.90337 1.91124 1.91376 1.91058 1.85341 2.14565 2.14726 1.99027 1.93747 1.93732 1.94567 1.87778 1.88099 1.88184 3.14106 -0.00358 -0.00132 3.13723 3.13970 -0.00228 -0.00111 3.14009 -3.13533 0.01048 0.00233 -3.13504 3.13975 -0.00145 0.00207 -3.13914 0.67344 2.89461 -1.31301 2.68105 -1.38097 0.69460 -1.36768 0.85348 2.92905 -0.67404 -2.89024 1.31568 -2.68560 1.38139 -0.69588 1.37164 -0.84456 -2.92182 -0.93973 2.20501 0.97001 -2.16844 -3.13276 0.01198 0.94982 -2.19622 -0.98309 2.15405 3.13107 -0.01496 -0.42153 -2.60020 1.60003 -2.64646 1.45806 -0.62489 1.51215 -0.66651 -2.74946 -1.08642 1.04171 3.11913 1.05005 -3.10501 -1.02758 -3.11405 -0.98592 1.09151 -0.00950 2.07633 -2.11501 2.14136 -2.05599 0.03585 -2.02785 0.05798 2.14983 -2.97190 1.17532 -0.85041 1.21869 -0.91728 -2.94301 -0.89357 -3.02954 1.22791 0.43460 -1.65601 2.56260 2.65868 0.56807 -1.49651 -1.49081 2.70177 0.63719 1.10263 -3.10733 -1.02763 -1.02167 1.05156 3.13125 3.12866 -1.08130 0.99840 -3.12641 1.02658 -0.99464 -0.99266 -3.12286 1.13911 1.02510 -1.10510 -3.12632 -1.03604 1.05161 -3.13332 1.08829 -3.10723 -1.00898 3.11501 -1.08052 1.01773</array>
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                     </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">0.000047 0.000008 0.004285 0.000610</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">-6.423781e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">13 14 17 13 17 34 14 17 35 7 9 13 14 8 12 19 10 11 20 10 15 21 22 23 16 24 25 26 27 28 29 30 31 18 32 33 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2602 1.2608 1.2559 1.4076 1.4049 1.0253 1.4107 1.4042 1.0257 1.5846 1.5876 1.5319 1.5288 1.5615 1.5392 1.1097 1.5623 1.5479 1.1069 1.5542 1.5385 1.1082 1.1035 1.1068 1.546 1.1109 1.1105 1.1055 1.1064 1.105 1.1056 1.1051 1.1065 1.5439 1.1091 1.1087 1.1066 1.1064 1.1055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">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 A73 A74 A75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">13 13 17 14 14 17 7 7 7 9 9 13 6 6 6 8 8 12 7 7 7 10 10 11 6 6 6 10 10 15 8 8 8 9 9 22 8 8 8 16 16 24 7 7 7 26 26 27 1 1 4 2 2 5 9 9 9 29 29 30 11 11 11 18 18 32 3 3 4 16 16 16 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">4 4 4 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">17 34 34 17 35 35 9 13 14 13 14 14 8 12 19 12 19 19 10 11 20 11 20 20 10 15 21 15 21 21 9 22 23 22 23 23 16 24 25 24 25 25 26 27 28 27 28 28 4 6 6 5 6 6 29 30 31 30 31 31 18 32 33 32 33 33 4 5 5 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">127.3474 116.8382 115.8144 127.8045 116.5101 115.6851 100.6891 109.5509 110.8495 109.2489 110.4959 115.0476 105.3858 114.9991 103.9917 114.6431 108.2774 108.8517 105.6681 111.725 108.0852 114.2599 108.3555 108.533 104.6153 115.4092 103.6843 114.6758 108.8293 108.9184 107.1435 110.2685 111.99 109.8418 109.9471 107.6547 113.5631 109.1801 109.5853 109.4097 108.5352 106.3124 111.461 111.9852 110.0043 108.6319 107.4179 107.1417 119.4068 122.4812 118.1118 118.7435 123.607 117.649 111.4076 109.8178 112.1189 107.3397 108.6823 107.2757 112.7554 109.0552 109.506 109.6504 109.4683 106.1923 122.9366 123.029 114.0343 111.0086 111.0004 111.4785 107.589 107.773 107.8214</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="117">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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">17 17 34 34 13 13 34 34 17 17 35 35 14 14 35 35 9 9 9 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 7 7 9 9 14 14 7 7 9 9 13 13 6 6 6 12 12 12 19 19 19 6 6 6 8 8 8 19 19 19 7 7 7 11 11 11 20 20 20 7 7 7 10 10 10 20 20 20 6 6 6 15 15 15 21 21 21 6 6 6 10 10 10 21 21 21 8 8 8 24 24 24 25 25 25 11 11 11 32 32 32 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">13 13 13 13 17 17 17 17 14 14 14 14 17 17 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 12 19 8 12 19 8 12 19 10 15 21 10 15 21 10 15 21 1 4 1 4 1 4 2 5 2 5 2 5 10 11 20 10 11 20 10 11 20 26 27 28 26 27 28 26 27 28 9 22 23 9 22 23 9 22 23 16 24 25 16 24 25 16 24 25 8 22 23 8 22 23 8 22 23 29 30 31 29 30 31 29 30 31 18 32 33 18 32 33 18 32 33 36 37 38 36 37 38 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">-180.0306 -0.205 -0.0755 179.7501 179.8916 -0.1308 -0.0639 179.9138 -179.6414 0.6006 0.1333 -179.6247 179.8947 -0.0829 0.1184 -179.8592 38.5854 165.8488 -75.2298 153.6128 -79.1238 39.7976 -78.3624 48.901 167.8223 -38.6195 -165.5984 75.3832 -153.8735 79.1476 -39.8708 78.5893 -48.3896 -167.4081 -53.8425 126.3376 55.5774 -124.2425 -179.4937 0.6863 54.4206 -125.8342 -56.3272 123.4181 179.3973 -0.8574 -24.1522 -148.9806 91.6752 -151.6311 83.5405 -35.8038 86.64 -38.1884 -157.5327 -62.2475 59.6853 178.7133 60.1632 -177.904 -58.876 -178.4217 -56.489 62.539 -0.5445 118.9649 -121.1812 122.691 -117.7996 2.0543 -116.1872 3.3221 123.176 -170.2771 67.3409 -48.7251 69.8257 -52.5563 -168.6223 -51.1978 -173.5798 70.3542 24.9007 -94.8824 146.8261 152.3309 32.5479 -85.7437 -85.4171 154.7999 36.5083 63.176 -178.0367 -58.8791 -58.5373 60.25 179.4076 179.259 -61.9537 57.2039 -179.1299 58.8185 -56.9889 -56.875 -178.9265 65.2661 58.734 -63.3176 -179.125 -59.361 60.2531 -179.526 62.3546 -178.0314 -57.8105 178.4768 -61.9092</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.2953"
                                 y3="-0.9770"
                                 z3="2.3717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.4757"
                                 y3="-0.2343"
                                 z3="-2.2764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.3033"
                                 y3="1.2512"
                                 z3="-0.2589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.7427"
                                 y3="0.1975"
                                 z3="1.0537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.3502"
                                 y3="0.5361"
                                 z3="-1.2296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.5084"
                                 y3="-0.3511"
                                 z3="0.1582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.5574" y3="0.7186" z3="0.5497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.8234"
                                 y3="0.3197"
                                 z3="-0.2398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.3807"
                                 y3="-1.6270"
                                 z3="0.1580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.7296"
                                 y3="-1.2020"
                                 z3="-0.4374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.1138"
                                 y3="0.7344"
                                 z3="0.4578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.1559"
                                 y3="2.1744"
                                 z3="0.3195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.5348"
                                 y3="-0.4351"
                                 z3="1.2916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.0926"
                                 y3="-0.0444"
                                 z3="-1.2279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.2218"
                                 y3="-2.8523"
                                 z3="-0.5200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.3392"
                                 y3="0.3463"
                                 z3="-0.3644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.2021"
                                 y3="0.7093"
                                 z3="-0.1496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.6268"
                                 y3="0.7356"
                                 z3="0.3439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.7722"
                                 y3="0.6191"
                                 z3="1.6244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.7989"
                                 y3="0.7957"
                                 z3="-1.2295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.5842"
                                 y3="-1.9224"
                                 z3="1.1974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.7944"
                                 y3="-1.4428"
                                 z3="-1.5049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.5299"
                                 y3="-1.7564"
                                 z3="0.0645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.1723"
                                 y3="0.2659"
                                 z3="1.4485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.1166"
                                 y3="1.8188"
                                 z3="0.6198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.0015"
                                 y3="2.3952"
                                 z3="-0.7408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.7628"
                                 y3="2.4185"
                                 z3="0.8612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.9375"
                                 y3="2.8507"
                                 z3="0.6808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.3598"
                                 y3="-2.7097"
                                 z3="-1.5954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.4362"
                                 y3="-3.7184"
                                 z3="-0.3892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.1934"
                                 y3="-3.1010"
                                 z3="-0.0813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.3034"
                                 y3="0.8452"
                                 z3="-1.3401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.3703"
                                 y3="-0.7305"
                                 z3="-0.5568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.3914"
                                 y3="0.2379"
                                 z3="1.8349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.7075"
                                 y3="0.8312"
                                 z3="-2.1340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.6670"
                                 y3="1.8153"
                                 z3="0.5205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.7137"
                                 y3="0.2257"
                                 z3="1.3087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.4932"
                                 y3="0.4595"
                                 z3="-0.2652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20N2O3/c1-4-5-9-6-7(2)13(8(9)3)10(16)14-12(18)15-11(13)17/h7-9,14-15H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,12,16,11,10,9,7,8,13,14,17,6,4,5,1,2,3/E:(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:38O1O1O1NNCCCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s8;s7;s1s4s6;s2s5s6;s9;s11;s3s4s5;s16;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s4;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.777885 0.000000 4.575259 4.574663 0.000000 2.282880 4.051581 2.295359 0.000000 4.046189 2.281021 2.295262 2.341402 0.000000 2.431161 2.437619 4.140363 2.468801 2.470899 0.000000 3.102780 3.156288 4.956198 3.378790 3.413701 1.559955 0.000000 4.269386 3.120980 6.197137 4.747351 4.294819 2.458794 1.544405 0.000000 2.851656 2.932463 5.513411 3.726487 3.749967 1.555127 2.384636 2.455457 0.000000 4.134209 3.030134 6.515054 4.917667 4.504813 2.467269 2.457056 1.537340 1.534489 0.000000 5.102163 4.615056 7.469546 5.911172 5.722057 3.793205 2.558100 1.524386 3.624352 2.543037 0.000000 4.030984 3.597145 4.590350 3.584559 3.371094 2.616383 1.527595 2.556029 3.811464 3.801251 3.292704 0.000000 1.231922 3.727283 3.593362 1.384125 2.822155 1.531388 2.501747 3.767282 2.524840 3.772782 4.865433 3.257750 0.000000 3.723970 1.231251 3.595293 2.826136 1.385114 1.535131 2.542544 3.100317 2.568259 3.151149 4.598034 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4.844163 7.827833 7.668811 8.461516 2.502465 3.053376 9.288189 8.840083 0.000000 7.190448 7.167511 10.190648 8.460291 8.459657 6.353808 5.235118 4.188212 5.761727 4.578236 2.782496 5.972026 7.278578 7.268632 6.931694 2.168654 9.047209 1.094709 4.967177 4.700321 5.562238 5.105012 3.951371 2.545560 3.123696 6.447534 6.852276 5.486071 7.344234 6.803734 7.791474 3.064126 2.489806 9.120301 9.117863 1.774900 0.000000 8.347305 7.286416 10.825490 9.333273 8.896160 7.061072 5.997076 4.671961 6.472653 5.047982 3.466792 6.591216 8.226343 7.663228 7.491606 2.159252 9.699206 1.094478 6.027097 4.804098 6.536737 5.218651 4.552654 3.742008 3.745978 6.793693 7.599736 6.121973 7.666607 7.359176 8.473181 2.469696 2.451089 10.107663 9.395928 1.771475 1.771848 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7847386 0.2555680 0.2483604</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.09338 -0.05414 -0.00200 0.04303 0.05939 0.07283 0.08349 0.08735 0.09380 0.09836 0.10936 0.11522 0.12015 0.12527 0.13190 0.13298 0.14113 0.15023 0.15401 0.15827 0.16026 0.16228 0.16780 0.17103 0.17319 0.17789 0.18385 0.18658 0.19505 0.20324 0.20740 0.21021 0.21712 0.22066 0.23569 0.23624 0.24644 0.25071 0.25920 0.26499 0.27211 0.28054 0.28392 0.29086 0.30432 0.30497 0.30821 0.31598 0.32712 0.33187 0.34327 0.34852 0.35354 0.37971 0.38596 0.38818 0.40472 0.40552 0.41464 0.42780 0.43583 0.43933 0.45472 0.46194 0.47398 0.47585 0.48606 0.49950 0.50242 0.50771 0.51759 0.52120 0.53106 0.53344 0.55463 0.56839 0.57461 0.58292 0.59687 0.62187 0.63868 0.66657 0.67744 0.69491 0.71537 0.74135 0.76201 0.77565 0.78563 0.79734 0.81070 0.82543 0.83631 0.86278 0.86924 0.87793 0.88869 0.90095 0.92614 0.94298 0.94679 0.95531 0.96782 0.98753 1.02372 1.03597 1.05134 1.06368 1.08133 1.08729 1.09336 1.10617 1.12736 1.13317 1.13684 1.15542 1.17238 1.17882 1.18769 1.20566 1.22540 1.23578 1.27076 1.29363 1.32102 1.35951 1.39213 1.43460 1.45154 1.55322 1.58286 1.61711 1.73553 1.77762 22.33564 22.41534 22.49082 22.53885 22.56643 22.60301 22.63061 22.66554 22.66955 22.67758 22.70601 22.72954 22.73500 31.45224 31.47264 41.50536 41.54249 41.56643</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="220">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="220">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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="220">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="220">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   N  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5733 0.5851 0.0781</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6804</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.4234 -108.5066 -115.9735</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6743 0.7034 1.9881</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.1223 4.7946 -2.6723 3.6743 0.7034 1.9881</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">8.1780 -4.6264 -8.7210 -2.8666 -34.0462 6.2235 -29.9323 18.0796 -4.1044 -5.0957</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5025.6365 -1103.2652 -879.6767 110.7646 -109.6750 -15.9742 -14.0411 21.9795 -4.2298 -991.9176 -821.0560 -324.4401 -3.5879 4.3727 -43.5762</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.18599"
                                 y3="-0.466449"
                                 z3="2.525035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.407628"
                                 y3="0.18155"
                                 z3="-2.244994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.661438"
                                 y3="0.438136"
                                 z3="-0.416577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.876856"
                                 y3="-0.015139"
                                 z3="1.025424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.492017"
                                 y3="0.291939"
                                 z3="-1.278974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.506332"
                                 y3="-0.200974"
                                 z3="0.184938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.65311"
                                 y3="0.820081"
                                 z3="0.537258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.900562"
                                 y3="0.321021"
                                 z3="-0.258335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.302698"
                                 y3="-1.566617"
                                 z3="0.155901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.661973"
                                 y3="-1.203226"
                                 z3="-0.50438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.220298"
                                 y3="0.646807"
                                 z3="0.482069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.303035"
                                 y3="2.302767"
                                 z3="0.317878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.521408"
                                 y3="-0.239599"
                                 z3="1.331645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.09706"
                                 y3="0.100655"
                                 z3="-1.192528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.429477"
                                 y3="-2.753978"
                                 z3="-0.492961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.485669"
                                 y3="0.38956"
                                 z3="-0.368123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.43254"
                                 y3="0.251752"
                                 z3="-0.23702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.791255"
                                 y3="0.700072"
                                 z3="0.39516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.839537"
                                 y3="0.651806"
                                 z3="1.618161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.911034"
                                 y3="0.834918"
                                 z3="-1.238683">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="0.474468"
                                 y3="-1.792406"
                                 z3="1.227172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.620762"
                                 y3="-1.413877"
                                 z3="-1.586853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.469706"
                                 y3="-1.824208"
                                 z3="-0.072092">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="3.273605"
                                 y3="0.045502"
                                 z3="1.414691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.217229"
                                 y3="1.711671"
                                 z3="0.797251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="0.080885"
                                 y3="2.513005"
                                 z3="-0.744473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.563182"
                                 y3="2.618688"
                                 z3="0.929362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.157353"
                                 y3="2.940056"
                                 z3="0.609561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-0.633988"
                                 y3="-2.565954"
                                 z3="-1.563037">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.199587"
                                 y3="-3.66056"
                                 z3="-0.432195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.385169"
                                 y3="-2.982468"
                                 z3="0.015719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.435549"
                                 y3="1.007134"
                                 z3="-1.288049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.496882"
                                 y3="-0.666638"
                                 z3="-0.705032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.539784"
                                 y3="-0.049324"
                                 z3="1.806868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.87036"
                                 y3="0.487351"
                                 z3="-2.212058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.818902"
                                 y3="1.757477"
                                 z3="0.720126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.881035"
                                 y3="0.069751"
                                 z3="1.300028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.681396"
                                 y3="0.517121"
                                 z3="-0.234282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20N2O3/c1-4-5-9-6-7(2)13(8(9)3)10(16)14-12(18)15-11(13)17/h7-9,14-15H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,12,16,11,10,9,7,8,13,14,17,6,4,5,1,2,3/E:(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:38O1O1O1NNCCCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s8;s7;s1s4s6;s2s5s6;s9;s11;s3s4s5;s16;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s4;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.876364 0.000000 4.642208 4.637224 0.000000 2.304678 4.102610 2.338709 0.000000 4.092840 2.300013 2.339121 2.356406 0.000000 2.451217 2.461836 4.246786 2.521970 2.515740 0.000000 2.998117 3.045293 5.412956 3.660130 3.670076 1.584610 0.000000 4.230136 3.048607 6.564952 4.958302 4.509690 2.502420 1.561463 0.000000 3.006552 3.053677 5.384181 3.643173 3.650141 1.587561 2.442243 2.507576 0.000000 4.222687 3.038188 6.533552 4.934857 4.482315 2.486204 2.489294 1.562303 1.554237 0.000000 4.982813 4.562366 7.935545 6.157004 5.988135 3.833379 2.573622 1.547915 3.676687 2.612294 0.000000 3.841522 3.401898 5.353714 3.998126 3.795482 2.634667 1.539168 2.609872 3.872773 3.849001 3.358510 0.000000 1.260217 3.769644 3.657238 1.407619 2.835479 1.531929 2.546075 3.814735 2.543759 3.799141 4.898089 3.289368 0.000000 3.761620 1.260772 3.663438 2.846119 1.410662 1.528840 2.563753 3.147541 2.560737 3.128244 4.662847 3.015110 2.582110 0.000000 3.861787 3.418688 5.301407 3.974467 3.761582 2.642590 3.873919 3.865197 1.538483 2.603675 5.083000 5.173462 3.292962 3.013966 0.000000 6.424237 5.245022 9.147364 7.504167 7.037562 5.057141 3.961511 2.588345 4.647416 3.244810 1.546016 4.650310 6.274553 5.650661 5.835758 0.000000 3.632045 3.631389 1.255854 1.404913 1.404232 2.990938 4.197028 5.333594 4.172872 5.304951 6.703240 4.297568 2.520826 2.527903 4.256561 7.920493 0.000000 7.387766 6.757619 10.487436 8.720372 8.460608 6.365192 5.141510 3.963361 5.943011 4.634942 2.572976 5.717969 7.432027 7.094289 7.170546 1.543883 9.256297 0.000000 2.485090 4.086627 5.869117 3.822005 4.429689 2.143064 1.109695 2.180924 2.710683 2.936448 2.637945 2.168926 2.539834 3.457477 4.203166 4.160334 4.674653 5.100742 0.000000 5.044867 2.610698 6.635562 5.364016 4.436588 2.990556 2.176364 1.106925 3.209202 2.180656 2.170380 2.676402 4.420727 3.096757 4.349054 2.754081 5.467833 4.212332 3.056664 0.000000 2.489926 4.090297 5.835646 3.798783 4.407414 2.140298 2.707948 2.950770 1.108200 2.180727 3.747602 4.198410 2.530938 3.450844 2.168085 4.836907 4.646198 5.930675 2.502064 3.879045 0.000000 5.067850 2.663251 6.653235 5.386003 4.463133 3.022401 3.230909 2.202980 2.190392 1.103549 3.329471 4.379252 4.446323 3.136217 2.682527 3.597968 5.489284 5.078402 3.892233 2.294027 3.062027 0.000000 4.685369 4.125968 7.489331 5.750043 5.527507 3.399669 3.265516 2.227244 2.194142 1.106763 2.641287 4.677442 4.517793 4.205032 3.073575 3.008738 6.258860 4.197976 3.412485 2.957025 2.381191 1.784258 0.000000 4.624170 5.192617 8.153073 6.163065 6.368592 3.982582 2.869992 2.181782 3.606906 2.799913 1.110942 3.888770 4.804199 5.089532 5.018868 2.183094 6.909636 2.794005 2.516683 3.085477 3.353839 3.724371 2.520435 0.000000 5.207474 4.973541 8.072711 6.338123 6.238738 4.230608 2.727130 2.186729 4.433170 3.551013 1.110534 3.011930 5.152447 5.016740 5.908057 2.171409 6.886255 2.794748 2.729584 2.572911 4.470585 4.242843 3.717121 1.777788 0.000000 4.601283 2.815295 5.186735 4.274609 3.440734 2.928193 2.199151 2.890043 4.183681 4.045720 3.852664 1.105505 3.801899 2.721716 5.297626 4.904363 4.208911 6.098673 3.101879 2.531731 4.751721 4.301305 4.996996 4.576464 3.585485 0.000000 3.528758 4.005043 4.833431 3.507044 3.743115 2.916830 2.206377 3.572105 4.343359 4.649081 4.289885 1.106369 3.041354 3.335856 5.559355 5.669513 3.898211 6.659229 2.512108 3.742192 4.541273 5.230921 5.471805 4.645188 3.889941 1.796585 0.000000 4.556816 4.266966 6.416454 5.018063 4.888455 3.579696 2.180317 2.857437 4.609375 4.319987 3.087230 1.105023 4.219878 4.048716 6.012953 4.305646 5.386167 5.151363 2.520787 2.900973 4.821200 4.898542 4.988500 3.674942 2.405670 1.781731 1.779267 0.000000 4.628711 2.839909 5.153570 4.270509 3.420603 2.943611 4.187254 4.057193 2.197909 2.872145 5.418470 5.302858 3.818197 2.731761 1.105550 6.031067 4.186848 7.468949 4.758706 4.260079 3.100374 2.532143 3.522218 5.563798 6.221006 5.193931 5.753050 6.184273 0.000000 4.568082 4.291476 6.358390 4.987810 4.856338 3.584398 4.606699 4.333189 2.177404 2.860467 5.339849 6.011205 4.216151 4.050449 1.105127 5.897293 5.341969 7.139074 4.817676 4.877376 2.513774 2.898372 2.941990 5.157079 6.283198 6.182598 6.470287 6.750608 1.780959 0.000000 3.559029 4.009666 4.756191 3.471264 3.690946 2.921934 4.345798 4.667351 2.207527 3.566690 5.882129 5.556531 3.045250 3.323930 1.106485 6.781197 3.836116 8.075031 4.552481 5.197202 2.518355 3.750245 4.026082 5.729738 6.620257 5.738242 5.734401 6.472507 1.797283 1.780979 0.000000 6.950738 5.005367 9.156331 7.737472 6.964393 5.296358 4.203997 2.820856 5.078351 3.632156 2.177152 4.619020 6.625895 5.607191 6.200534 1.109133 7.973839 2.182984 4.637200 2.530864 5.463875 3.724729 3.655077 3.095102 2.515781 4.639636 5.700995 4.252491 6.208284 6.361072 7.176176 0.000000 6.539758 5.210098 9.229223 7.602035 7.077640 5.103042 4.304440 2.813519 4.375197 2.892214 2.182661 5.239472 6.367906 5.667325 5.354529 1.108687 7.996137 2.180302 4.528984 3.037443 4.602236 3.099684 2.418682 2.548877 3.090424 5.441756 6.250509 5.088108 5.537996 5.244498 6.362474 1.773466 0.000000 2.496017 5.126528 2.537604 1.025328 3.276690 3.443180 4.466333 5.830915 4.448880 5.807893 6.923756 4.745174 2.082278 3.871146 4.719997 8.326529 2.068726 9.466932 4.439104 6.306241 4.414589 6.325392 6.541763 6.825325 7.055328 5.117042 4.092489 5.695001 5.112078 5.660152 4.056342 8.619777 8.442672 0.000000 5.117312 2.481864 2.536559 3.276253 1.025659 3.436279 4.481550 5.158138 4.460304 5.129937 6.661822 4.445981 3.860824 2.081723 4.406747 7.584248 2.066962 9.048005 5.334881 4.891829 5.311635 4.916882 6.199924 7.148205 6.900264 3.868711 4.442318 5.495431 3.839956 5.458723 4.382742 7.382430 7.607830 4.109491 0.000000 7.567830 7.074259 10.624042 8.879841 8.672691 6.643082 5.253338 4.286512 6.465018 5.248356 2.836018 5.557331 7.631672 7.364362 7.801734 2.198407 9.421917 1.106560 5.179097 4.467603 6.435972 5.744912 4.967211 3.145126 2.603218 5.969984 6.443327 4.810484 8.095967 7.890480 8.652277 2.551362 3.107273 9.593254 9.258196 0.000000 7.192426 7.219900 10.687665 8.762606 8.764053 6.489620 5.336292 4.282032 5.924912 4.762021 2.842810 6.088109 7.408972 7.409966 7.142186 2.198193 9.441310 1.106413 5.084949 4.774038 5.718733 5.355853 4.136056 2.610063 3.169313 6.617493 6.939914 5.570329 7.588782 7.013891 7.985187 3.109061 2.545273 9.435194 9.439071 1.785656 0.000000 8.395058 7.376302 11.344573 9.655586 9.235454 7.235664 6.085006 4.784915 6.721756 5.312924 3.536831 6.646571 8.385150 7.848316 7.831444 2.203498 10.117418 1.105450 6.130009 4.885301 6.782014 5.582850 4.821458 3.815046 3.806766 6.914520 7.632468 6.090791 8.048961 7.714015 8.796538 2.528708 2.528832 10.438375 9.754410 1.786974 1.787407 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8335589 0.2372232 0.2354592</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= 214 214 214 214 214 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11026 NPrTT= 55716 LenC2= 10071 LenP2D= 33004.</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= 220 RedAO= T EigKep= 1.20D-03 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 214 214 214 214 214 MxSgAt= 38 MxSgA2= 38.</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">-840.967491229658</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.641635168759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.325856060899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.352260646613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.710625477854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.519526815662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167266169050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.533458238217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013931422555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.536424109558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002965871341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.536642395482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218285924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.536670065404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027669922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.536792639889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122574486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.536791489995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001149894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.536793192377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001702381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.536793219555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.536793267668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.536793268726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.536793269025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.536793269084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.536793269078</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">-841.536793269</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.385736128995e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.859894321298e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.731233983007e+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=301063491.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166466 IEndB=      166466 NGot=   402653184 MDV=   106986514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986514 LenY=   106937673</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.18964675e-01 2.30214949e-01 3.07373802e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004378969 -0.014310697 0.034673122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017098124 -0.004227721 -0.035232114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033382185 0.016381710 -0.003319461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005219317 -0.000050366 0.008978875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001368097 0.001639098 -0.008205872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001573995 -0.011949689 0.007696300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007719506 0.017458148 -0.005361249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002725379 -0.002948217 0.002690038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001712395 -0.012780910 -0.008217096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000358991 -0.003479317 -0.005871085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001945614 0.000103948 -0.004584486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002954690 0.000832450 0.000867429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009337486 0.007817233 -0.032646958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002001132 -0.001507968 0.038662683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003829925 -0.001902795 -0.000976483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004785125 0.004539904 0.002655436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011144601 -0.005337746 0.000848524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006425776 0.000658520 -0.001401615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001551767 -0.007017973 0.005398209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001631976 0.004073202 -0.004542010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006189884 0.006177055 0.007252855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001461861 -0.002514215 -0.004227539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006322857 -0.001206138 0.003309543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004464 -0.003984549 0.007204094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001796927 0.008510378 0.001882196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001066278 0.001144645 -0.007120883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006546751 0.004306947 0.003883430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004325915 0.003437444 0.002225627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000335117 0.002311740 -0.006726248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003244629 -0.004938037 0.001334364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006805106 -0.004344374 0.003263959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001815330 0.002502555 -0.007563896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003498083 -0.007428498 -0.001937569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006871042 0.001380904 0.004801523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004797999 0.003135040 -0.006411376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001268765 0.006998883 0.002183862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001250243 -0.002604473 0.006754974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007670644 -0.000876125 -0.002221102</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038662683</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009239300</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">-841.550329460652</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.550343957279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014496627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.550343961589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.550343995153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.550344016097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.550344018297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.550344018308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.550344018371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.550344018328</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">-841.550344018</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.374840288398e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.813610184360e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.708819780437e+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=301063491.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166466 IEndB=      166466 NGot=   402653184 MDV=   106986514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986514 LenY=   106937673</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=  24310 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="220">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="220">-18.777635 -18.774228 -18.773257 -14.074746 -14.073768 -10.073648 -10.041912 -10.041870 -9.954451 -9.924961 -9.922040 -9.900158 -9.895255 -9.894575 -9.892062 -9.891778 -9.891473 -9.882009 -1.015121 -0.986349 -0.984660 -0.899982 -0.863127 -0.794206 -0.724399 -0.703958 -0.686596 -0.650096 -0.637320 -0.614884 -0.613550 -0.583676 -0.565006 -0.535766 -0.524412 -0.505092 -0.498964 -0.467542 -0.453218 -0.425371 -0.419641 -0.415457 -0.408599 -0.397063 -0.391520 -0.390025 -0.383061 -0.373140 -0.371405 -0.363944 -0.355881 -0.349649 -0.345454 -0.334699 -0.325070 -0.313716 -0.307490 -0.298412 -0.294322 -0.288117 -0.274630 -0.273693 -0.272283 -0.269171 -0.266579 -0.262991 -0.246912 -0.226498 -0.099444 -0.064012 -0.010062 0.040357 0.057181 0.070350 0.082115 0.086911 0.090431 0.095152 0.100205 0.109941 0.116040 0.116564 0.126523 0.127379 0.139843 0.143583 0.146818 0.147281 0.150514 0.155685 0.158102 0.164158 0.166647 0.170467 0.177050 0.179683 0.187713 0.190451 0.194579 0.200227 0.207185 0.212073 0.222355 0.232628 0.234886 0.248643 0.250898 0.255692 0.271130 0.273153 0.281374 0.288074 0.298212 0.299890 0.304927 0.310475 0.321633 0.332324 0.337412 0.342898 0.343424 0.362869 0.374255 0.381354 0.384443 0.394452 0.409023 0.418219 0.425124 0.428195 0.431131 0.435933 0.449707 0.458425 0.468267 0.482812 0.487068 0.493597 0.499425 0.509469 0.515984 0.522503 0.551941 0.559150 0.575256 0.578702 0.587320 0.610934 0.631810 0.650942 0.679663 0.691333 0.703041 0.731529 0.755624 0.764900 0.772838 0.796379 0.802679 0.813286 0.821580 0.855916 0.867980 0.870190 0.883576 0.897528 0.915013 0.938355 0.948084 0.951252 0.961716 0.974095 1.018354 1.027510 1.038606 1.043730 1.063191 1.074175 1.082705 1.091246 1.114858 1.126858 1.131804 1.138845 1.153776 1.166534 1.174408 1.189362 1.221868 1.240459 1.265064 1.278768 1.280425 1.330059 1.390055 1.400648 1.434920 1.523434 1.544152 1.614754 1.709168 1.787411 22.320172 22.400113 22.481669 22.527195 22.566742 22.595825 22.622771 22.648898 22.662877 22.666751 22.689711 22.707731 22.719411 31.435321 31.459007 41.502512 41.534045 41.572258</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="220">29.117485 29.116834 29.116465 22.043063 22.042832 15.958953 15.956018 15.956015 15.955436 15.958135 15.957512 15.957844 15.956272 15.956141 15.956719 15.957730 15.958409 15.957655 2.288971 2.539751 2.582673 2.358635 2.220174 1.396799 1.392964 1.384341 1.512106 1.500210 1.787753 1.401777 1.883193 1.397204 1.440011 1.400894 1.331280 1.531667 1.224024 1.627520 1.231759 1.022938 1.230815 1.356057 2.396783 1.228171 1.411220 2.349698 1.304083 1.664034 1.385152 1.132986 1.250443 1.349027 1.204258 1.134675 1.152476 1.229199 1.400371 1.181670 1.487726 1.199616 1.470031 1.567961 1.414804 1.962649 2.387715 1.815971 2.270108 2.468156 2.205121 2.224598 2.330668 1.409680 1.398396 1.278907 1.091614 1.116407 1.149762 1.179781 1.289237 1.610636 1.499197 1.417391 1.241444 1.257519 2.051324 1.199570 1.557110 1.310763 1.654565 1.326075 1.186178 1.129802 1.529773 1.121535 1.435722 0.911266 1.474804 1.661797 1.184560 1.263873 1.305635 1.341375 1.559237 1.551551 1.472790 1.545724 1.907167 1.373121 1.504414 1.375076 1.597034 1.528490 1.836672 1.634608 1.864425 1.709840 1.613074 1.425189 1.501311 1.791766 1.742427 1.848887 1.925234 1.950334 2.060277 1.915766 1.944163 2.229540 2.461183 2.901596 2.636908 2.944726 2.496857 2.513300 2.478449 2.857510 2.469021 2.441749 2.302026 2.050692 2.061522 2.296396 2.021985 2.170689 1.981411 2.256078 2.029302 2.002549 2.132310 1.965475 2.206788 2.285692 2.484572 2.354090 2.637267 2.851453 2.684719 2.535438 2.858752 2.601467 2.719447 2.576184 2.962624 2.906604 2.725165 2.572936 2.782377 3.024997 3.043529 2.894344 2.907123 2.902892 2.893016 2.928018 2.926367 2.781670 2.649994 2.667505 2.754454 2.652544 2.840261 2.640470 2.697958 2.753335 2.695042 2.749618 2.742555 2.859479 2.690259 2.739221 3.049250 2.946936 2.789993 2.764808 3.590879 3.325594 3.603745 3.104478 3.113324 5.116666 5.144113 5.305662 57.398552 57.410330 57.399061 57.413006 57.408247 57.411657 57.401311 57.394458 57.384841 57.406244 57.384593 57.388003 57.380479 80.074528 80.075641 105.846435 105.842381 105.839303</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.374840288398D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5426.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-22T03:56:28.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.191750 -0.192257 -0.209989 -0.361446 -0.372761 0.031531 -0.204323 0.021608 -0.100395 -0.558553 -0.490238 -0.777529 0.117261 0.145776 -0.779502 -0.371385 0.140539 -0.706015 0.271644 0.260736 0.272679 0.254092 0.214863 0.204519 0.203436 0.234758 0.223299 0.235634 0.248705 0.223148 0.215858 0.205720 0.221341 0.364066 0.361289 0.210913 0.213201 0.219527</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-10.07365 -10.04191 -10.04187 -9.95445 -9.92496 -9.92204 -9.90016 -9.89525 -9.89457 -9.89206 -9.89178 -9.89147 -9.88201 -1.01512 -0.98635 -0.98466 -0.89998 -0.86313 -0.79421 -0.72440 -0.70396 -0.68660 -0.65010 -0.63732 -0.61488 -0.61355 -0.58368 -0.56501 -0.53577 -0.52441 -0.50509 -0.49896 -0.46754 -0.45322 -0.42537 -0.41964 -0.41546 -0.40860 -0.39706 -0.39152 -0.39002 -0.38306 -0.37314 -0.37140 -0.36394 -0.35588 -0.34965 -0.34545 -0.33470 -0.32507 -0.31372 -0.30749 -0.29841 -0.29432 -0.28812 -0.27463 -0.27369 -0.27228 -0.26917 -0.26658 -0.26299 -0.24691 -0.22650</array>
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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                               dictRef="x:label"
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                        <matrix cols="1"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.216006 -0.220336 -0.221636 -0.373923 -0.387028 0.040369 -0.165728 0.013492 -0.102027 -0.535532 -0.462714 -0.765381 0.131205 0.155721 -0.759403 -0.363006 0.149677 -0.697305 0.266739 0.253340 0.272386 0.247352 0.208848 0.197560 0.194218 0.236668 0.218482 0.227030 0.236207 0.228124 0.218009 0.200411 0.207664 0.366003 0.362374 0.209300 0.211399 0.217449</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.55359008e-01 -8.33398077e-02 -1.06704680e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6658 -0.2118 -0.0271</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6794</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.4444 -0.2236 1.7217</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-841.550344</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.341E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.029E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.4167608,6.5611266,-3.1443658,1.073849,-0.1662409,1.2800617</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H20N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.655359 -0.0833398 -0.0106705</array>
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               </module>
            </module>
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               <atomArray>
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                        id="a1"
                        x3="-1.18598998"
                        y3="-0.4664493"
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000066121 0.000034541 0.000010705</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009182 -0.000009478 0.000009064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000035718 0.000031946 0.000032704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007203 0.000005900 -0.000038404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004679 -0.000010316 0.000011212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000011074 -0.000015740 -0.000011974</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011498 0.000012698 -0.000009102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010480 -0.000003835 0.000006681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003423 -0.000010777 -0.000016690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000012555 -0.000003085 0.000010272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000004 -0.000019541 -0.000003231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000008010 0.000001588 -0.000004144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004254 -0.000006072 -0.000006143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006838 0.000007132 -0.000002416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003779 0.000000369 -0.000000997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001363 0.000011227 -0.000006988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000569 -0.000005411 -0.000007595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004373 0.000000026 -0.000010930</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003312 -0.000003269 0.000015744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000006631 0.000002552 0.000008982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003225 0.000006271 -0.000007274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002842 0.000004518 -0.000002579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000008423 -0.000009836 0.000006230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001808 -0.000004941 0.000000603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002428 -0.000006893 0.000008263</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-0.40762764"
                        y3="0.18155034"
                        z3="-2.24499366"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.66143764"
                        y3="0.43813643"
                        z3="-0.41657737"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.87685554"
                        y3="-0.01513942"
                        z3="1.02542418"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.49201744"
                        y3="0.29193893"
                        z3="-1.27897366"/>
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                        id="a6"
                        x3="-0.50633165"
                        y3="-0.20097436"
                        z3="0.18493844"/>
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                        id="a7"
                        x3="0.65310963"
                        y3="0.82008126"
                        z3="0.53725809"/>
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                        id="a8"
                        x3="1.90056154"
                        y3="0.32102063"
                        z3="-0.25833459"/>
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                        id="a9"
                        x3="0.30269757"
                        y3="-1.56661696"
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                        x3="1.66197256"
                        y3="-1.20322598"
                        z3="-0.50437985"/>
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                        id="a11"
                        x3="3.22029836"
                        y3="0.64680676"
                        z3="0.48206925"/>
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                        id="a12"
                        x3="0.30303468"
                        y3="2.30276706"
                        z3="0.31787781"/>
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                        x3="-1.52140789"
                        y3="-0.23959929"
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                        x3="-1.09706004"
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                        z3="-1.19252766"/>
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                        y3="-2.75397822"
                        z3="-0.49296081"/>
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                        id="a16"
                        x3="4.4856687"
                        y3="0.38955951"
                        z3="-0.36812297"/>
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                        z3="-0.23701983"/>
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                        x3="5.7912547"
                        y3="0.70007168"
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                        y3="-1.79240629"
                        z3="1.2271717"/>
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                        x3="1.62076235"
                        y3="-1.41387728"
                        z3="-1.58685324"/>
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                        z3="-0.07209203"/>
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                        id="a24"
                        x3="3.27360485"
                        y3="0.04550175"
                        z3="1.41469054"/>
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                        id="a25"
                        x3="3.21722914"
                        y3="1.7116711"
                        z3="0.79725135"/>
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                        id="a26"
                        x3="0.08088516"
                        y3="2.51300464"
                        z3="-0.74447337"/>
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                        id="a27"
                        x3="-0.56318242"
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                        id="a28"
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                        y3="2.94005581"
                        z3="0.60956071"/>
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                        id="a29"
                        x3="-0.63398763"
                        y3="-2.56595447"
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                        id="a30"
                        x3="0.19958719"
                        y3="-3.66056032"
                        z3="-0.43219516"/>
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                        id="a31"
                        x3="-1.38516874"
                        y3="-2.9824679"
                        z3="0.01571874"/>
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                        id="a32"
                        x3="4.43554938"
                        y3="1.00713408"
                        z3="-1.28804947"/>
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                        id="a33"
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                        y3="-0.66663771"
                        z3="-0.70503172"/>
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                        id="a34"
                        x3="-3.53978371"
                        y3="-0.04932437"
                        z3="1.80686818"/>
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                        id="a35"
                        x3="-2.87035981"
                        y3="0.48735114"
                        z3="-2.21205822"/>
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                        id="a36"
                        x3="5.81890151"
                        y3="1.75747728"
                        z3="0.72012605"/>
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                        id="a37"
                        x3="5.88103509"
                        y3="0.06975135"
                        z3="1.30002801"/>
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                        id="a38"
                        x3="6.68139604"
                        y3="0.51712055"
                        z3="-0.23428228"/>
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H20N2O3/c1-4-5-9-6-7(2)13(8(9)3)10(16)14-12(18)15-11(13)17/h7-9,14-15H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,12,16,11,10,9,7,8,13,14,17,6,4,5,1,2,3/E:(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:38O1O1O1NNCCCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s8;s7;s1s4s6;s2s5s6;s9;s11;s3s4s5;s16;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s4;s5;s18;s18;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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115595</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Aug-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H20N2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.18599"
                        y3="-0.46645"
                        z3="2.52504"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.40763"
                        y3="0.18155"
                        z3="-2.24499"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.66144"
                        y3="0.43814"
                        z3="-0.41658"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.87686"
                        y3="-0.01514"
                        z3="1.02542"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.49202"
                        y3="0.29194"
                        z3="-1.27897"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.50633"
                        y3="-0.20097"
                        z3="0.18494"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.65311"
                        y3="0.82008"
                        z3="0.53726"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.90056"
                        y3="0.32102"
                        z3="-0.25834"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.3027"
                        y3="-1.56662"
                        z3="0.1559"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.66197"
                        y3="-1.20323"
                        z3="-0.50438"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.2203"
                        y3="0.64681"
                        z3="0.48207"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.30304"
                        y3="2.30277"
                        z3="0.31788"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.52141"
                        y3="-0.2396"
                        z3="1.33165"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.09706"
                        y3="0.10066"
                        z3="-1.19253"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.42948"
                        y3="-2.75398"
                        z3="-0.49296"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.48567"
                        y3="0.38956"
                        z3="-0.36812"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.43254"
                        y3="0.25175"
                        z3="-0.23702"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.79126"
                        y3="0.70007"
                        z3="0.39516"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.83954"
                        y3="0.65181"
                        z3="1.61816"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.91103"
                        y3="0.83492"
                        z3="-1.23868"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.47447"
                        y3="-1.79241"
                        z3="1.22717"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.62076"
                        y3="-1.41388"
                        z3="-1.58685"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.46971"
                        y3="-1.82421"
                        z3="-0.07209"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.2736"
                        y3="0.0455"
                        z3="1.41469"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.21723"
                        y3="1.71167"
                        z3="0.79725"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.08089"
                        y3="2.51301"
                        z3="-0.74447"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.56318"
                        y3="2.61869"
                        z3="0.92936"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.15735"
                        y3="2.94006"
                        z3="0.60956"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.63399"
                        y3="-2.56595"
                        z3="-1.56304"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.19959"
                        y3="-3.66056"
                        z3="-0.4322"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.38517"
                        y3="-2.98247"
                        z3="0.01572"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.43555"
                        y3="1.00713"
                        z3="-1.28805"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.49688"
                        y3="-0.66664"
                        z3="-0.70503"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.53978"
                        y3="-0.04932"
                        z3="1.80687"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.87036"
                        y3="0.48735"
                        z3="-2.21206"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.8189"
                        y3="1.75748"
                        z3="0.72013"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.88104"
                        y3="0.06975"
                        z3="1.30003"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.6814"
                        y3="0.51712"
                        z3="-0.23428"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <formula concise="C 13 H 20 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</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/C13H20N2O3/c1-4-5-9-6-7(2)13(8(9)3)10(16)14-12(18)15-11(13)17/h7-9,14-15H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,12,16,11,10,9,7,8,13,14,17,6,4,5,1,2,3/E:(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:38O1O1O1NNCCCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s8;s7;s1s4s6;s2s5s6;s9;s11;s3s4s5;s16;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s4;s5;s18;s18;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-26736.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=000115595-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">000115595</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 14.0030740 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 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="38">0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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">0.000260 0.000072 0.121472 0.027807</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">-7.723552e-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">1425.7559788695</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.18599"
                                 y3="-0.466449"
                                 z3="2.525035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.407628"
                                 y3="0.18155"
                                 z3="-2.244994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.661438"
                                 y3="0.438136"
                                 z3="-0.416577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.876856"
                                 y3="-0.015139"
                                 z3="1.025424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.492017"
                                 y3="0.291939"
                                 z3="-1.278974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.506332"
                                 y3="-0.200974"
                                 z3="0.184938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.65311"
                                 y3="0.820081"
                                 z3="0.537258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.900562"
                                 y3="0.321021"
                                 z3="-0.258335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.302698"
                                 y3="-1.566617"
                                 z3="0.155901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.661973"
                                 y3="-1.203226"
                                 z3="-0.50438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.220298"
                                 y3="0.646807"
                                 z3="0.482069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.303035"
                                 y3="2.302767"
                                 z3="0.317878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.521408"
                                 y3="-0.239599"
                                 z3="1.331645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.09706"
                                 y3="0.100655"
                                 z3="-1.192528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.429477"
                                 y3="-2.753978"
                                 z3="-0.492961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.485669"
                                 y3="0.38956"
                                 z3="-0.368123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.43254"
                                 y3="0.251752"
                                 z3="-0.23702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.791255"
                                 y3="0.700072"
                                 z3="0.39516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.839537"
                                 y3="0.651806"
                                 z3="1.618161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.911034"
                                 y3="0.834918"
                                 z3="-1.238683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.474468"
                                 y3="-1.792406"
                                 z3="1.227172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.620762"
                                 y3="-1.413877"
                                 z3="-1.586853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.469706"
                                 y3="-1.824208"
                                 z3="-0.072092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.273605"
                                 y3="0.045502"
                                 z3="1.414691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.217229"
                                 y3="1.711671"
                                 z3="0.797251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.080885"
                                 y3="2.513005"
                                 z3="-0.744473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.563182"
                                 y3="2.618688"
                                 z3="0.929362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.157353"
                                 y3="2.940056"
                                 z3="0.609561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.633988"
                                 y3="-2.565954"
                                 z3="-1.563037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.199587"
                                 y3="-3.66056"
                                 z3="-0.432195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.385169"
                                 y3="-2.982468"
                                 z3="0.015719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.435549"
                                 y3="1.007134"
                                 z3="-1.288049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.496882"
                                 y3="-0.666638"
                                 z3="-0.705032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.539784"
                                 y3="-0.049324"
                                 z3="1.806868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.87036"
                                 y3="0.487351"
                                 z3="-2.212058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.818902"
                                 y3="1.757477"
                                 z3="0.720126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.881035"
                                 y3="0.069751"
                                 z3="1.300028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.681396"
                                 y3="0.517121"
                                 z3="-0.234282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20N2O3/c1-4-5-9-6-7(2)13(8(9)3)10(16)14-12(18)15-11(13)17/h7-9,14-15H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,12,16,11,10,9,7,8,13,14,17,6,4,5,1,2,3/E:(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:38O1O1O1NNCCCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s8;s7;s1s4s6;s2s5s6;s9;s11;s3s4s5;s16;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s4;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.876364 0.000000 4.642208 4.637224 0.000000 2.304678 4.102610 2.338709 0.000000 4.092840 2.300013 2.339122 2.356406 0.000000 2.451217 2.461836 4.246786 2.521971 2.515740 0.000000 2.998117 3.045294 5.412957 3.660131 3.670076 1.584610 0.000000 4.230137 3.048607 6.564952 4.958302 4.509690 2.502421 1.561463 0.000000 3.006552 3.053678 5.384182 3.643174 3.650141 1.587562 2.442243 2.507576 0.000000 4.222687 3.038189 6.533552 4.934858 4.482315 2.486205 2.489294 1.562303 1.554237 0.000000 4.982813 4.562366 7.935545 6.157004 5.988134 3.833378 2.573621 1.547914 3.676686 2.612294 0.000000 3.841522 3.401899 5.353715 3.998127 3.795482 2.634666 1.539168 2.609872 3.872773 3.849001 3.358509 0.000000 1.260217 3.769644 3.657238 1.407620 2.835480 1.531930 2.546076 3.814736 2.543760 3.799142 4.898088 3.289368 0.000000 3.761621 1.260772 3.663439 2.846119 1.410662 1.528840 2.563753 3.147541 2.560738 3.128245 4.662846 3.015110 2.582110 0.000000 3.861787 3.418687 5.301407 3.974468 3.761582 2.642590 3.873918 3.865197 1.538482 2.603675 5.082999 5.173461 3.292963 3.013966 0.000000 6.424238 5.245023 9.147364 7.504167 7.037562 5.057142 3.961511 2.588345 4.647416 3.244810 1.546016 4.650310 6.274554 5.650661 5.835758 0.000000 3.632045 3.631388 1.255854 1.404913 1.404232 2.990937 4.197028 5.333594 4.172871 5.304951 6.703239 4.297568 2.520826 2.527903 4.256560 7.920493 0.000000 7.387766 6.757620 10.487436 8.720373 8.460608 6.365193 5.141510 3.963361 5.943011 4.634942 2.572977 5.717968 7.432027 7.094289 7.170546 1.543883 9.256297 0.000000 2.485090 4.086628 5.869117 3.822006 4.429689 2.143064 1.109695 2.180924 2.710683 2.936448 2.637945 2.168927 2.539834 3.457477 4.203165 4.160334 4.674653 5.100742 0.000000 5.044867 2.610698 6.635562 5.364016 4.436587 2.990556 2.176364 1.106925 3.209202 2.180657 2.170379 2.676401 4.420727 3.096757 4.349054 2.754081 5.467833 4.212332 3.056664 0.000000 2.489926 4.090297 5.835646 3.798783 4.407414 2.140298 2.707948 2.950771 1.108200 2.180728 3.747602 4.198410 2.530938 3.450845 2.168086 4.836908 4.646198 5.930676 2.502063 3.879046 0.000000 5.067850 2.663250 6.653235 5.386003 4.463132 3.022401 3.230908 2.202980 2.190391 1.103549 3.329470 4.379252 4.446323 3.136217 2.682527 3.597969 5.489283 5.078402 3.892232 2.294027 3.062027 0.000000 4.685370 4.125969 7.489331 5.750043 5.527507 3.399670 3.265516 2.227245 2.194142 1.106763 2.641287 4.677442 4.517793 4.205032 3.073575 3.008739 6.258859 4.197976 3.412485 2.957026 2.381192 1.784258 0.000000 4.624170 5.192618 8.153074 6.163066 6.368592 3.982583 2.869992 2.181782 3.606906 2.799913 1.110942 3.888770 4.804199 5.089533 5.018868 2.183094 6.909636 2.794006 2.516683 3.085477 3.353839 3.724372 2.520435 0.000000 5.207474 4.973541 8.072711 6.338123 6.238737 4.230608 2.727130 2.186728 4.433170 3.551012 1.110533 3.011930 5.152447 5.016740 5.908057 2.171408 6.886255 2.794749 2.729584 2.572911 4.470584 4.242842 3.717121 1.777788 0.000000 4.601283 2.815296 5.186735 4.274609 3.440734 2.928192 2.199152 2.890043 4.183681 4.045721 3.852663 1.105505 3.801899 2.721716 5.297626 4.904363 4.208911 6.098673 3.101879 2.531732 4.751721 4.301305 4.996997 4.576464 3.585485 0.000000 3.528758 4.005044 4.833432 3.507044 3.743115 2.916829 2.206377 3.572105 4.343359 4.649081 4.289884 1.106368 3.041354 3.335856 5.559354 5.669513 3.898211 6.659229 2.512109 3.742192 4.541273 5.230921 5.471805 4.645187 3.889941 1.796584 0.000000 4.556816 4.266967 6.416455 5.018064 4.888455 3.579696 2.180317 2.857437 4.609376 4.319987 3.087230 1.105023 4.219878 4.048716 6.012953 4.305646 5.386167 5.151363 2.520787 2.900973 4.821200 4.898542 4.988500 3.674942 2.405670 1.781731 1.779267 0.000000 4.628710 2.839909 5.153570 4.270509 3.420602 2.943611 4.187254 4.057193 2.197909 2.872145 5.418470 5.302857 3.818197 2.731761 1.105550 6.031067 4.186846 7.468950 4.758705 4.260079 3.100374 2.532143 3.522218 5.563798 6.221005 5.193931 5.753050 6.184273 0.000000 4.568083 4.291475 6.358389 4.987810 4.856338 3.584398 4.606698 4.333189 2.177404 2.860467 5.339849 6.011205 4.216151 4.050449 1.105127 5.897294 5.341968 7.139074 4.817675 4.877376 2.513774 2.898372 2.941990 5.157080 6.283197 6.182598 6.470287 6.750608 1.780959 0.000000 3.559029 4.009666 4.756191 3.471264 3.690946 2.921934 4.345798 4.667352 2.207528 3.566690 5.882129 5.556531 3.045251 3.323931 1.106486 6.781198 3.836116 8.075032 4.552481 5.197203 2.518356 3.750245 4.026082 5.729738 6.620257 5.738243 5.734401 6.472508 1.797283 1.780979 0.000000 6.950738 5.005367 9.156331 7.737472 6.964392 5.296358 4.203996 2.820855 5.078350 3.632155 2.177151 4.619019 6.625894 5.607191 6.200533 1.109132 7.973838 2.182984 4.637199 2.530864 5.463874 3.724729 3.655077 3.095102 2.515781 4.639636 5.700994 4.252491 6.208283 6.361071 7.176175 0.000000 6.539759 5.210098 9.229223 7.602035 7.077640 5.103042 4.304440 2.813518 4.375197 2.892213 2.182662 5.239472 6.367906 5.667325 5.354528 1.108687 7.996137 2.180303 4.528984 3.037444 4.602236 3.099684 2.418682 2.548877 3.090424 5.441757 6.250509 5.088109 5.537996 5.244497 6.362474 1.773466 0.000000 2.496017 5.126528 2.537604 1.025328 3.276690 3.443180 4.466333 5.830916 4.448881 5.807894 6.923756 4.745175 2.082278 3.871146 4.719997 8.326530 2.068726 9.466932 4.439104 6.306241 4.414590 6.325392 6.541764 6.825325 7.055328 5.117042 4.092489 5.695001 5.112078 5.660152 4.056342 8.619777 8.442672 0.000000 5.117312 2.481864 2.536560 3.276252 1.025658 3.436278 4.481550 5.158139 4.460304 5.129937 6.661821 4.445981 3.860824 2.081722 4.406747 7.584248 2.066961 9.048006 5.334881 4.891829 5.311635 4.916882 6.199925 7.148206 6.900264 3.868711 4.442318 5.495432 3.839956 5.458723 4.382742 7.382430 7.607830 4.109491 0.000000 7.567830 7.074260 10.624043 8.879841 8.672691 6.643082 5.253338 4.286511 6.465018 5.248356 2.836019 5.557331 7.631672 7.364362 7.801734 2.198407 9.421917 1.106559 5.179098 4.467603 6.435972 5.744912 4.967212 3.145126 2.603219 5.969984 6.443327 4.810484 8.095967 7.890480 8.652278 2.551362 3.107273 9.593255 9.258196 0.000000 7.192426 7.219900 10.687665 8.762606 8.764053 6.489621 5.336292 4.282032 5.924911 4.762021 2.842811 6.088108 7.408972 7.409966 7.142186 2.198193 9.441309 1.106414 5.084948 4.774038 5.718733 5.355853 4.136056 2.610063 3.169314 6.617493 6.939914 5.570329 7.588782 7.013891 7.985187 3.109061 2.545273 9.435195 9.439071 1.785656 0.000000 8.395058 7.376302 11.344574 9.655586 9.235453 7.235664 6.085005 4.784915 6.721755 5.312923 3.536831 6.646571 8.385150 7.848316 7.831444 2.203498 10.117417 1.105450 6.130008 4.885301 6.782014 5.582850 4.821458 3.815046 3.806765 6.914520 7.632468 6.090791 8.048962 7.714016 8.796539 2.528708 2.528832 10.438375 9.754411 1.786973 1.787407 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H20N2O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.265127"
                                 y3="-0.61835"
                                 z3="2.508107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.542313"
                                 y3="0.66506"
                                 z3="-2.140476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.735157"
                                 y3="-0.548383"
                                 z3="-0.574764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.954012"
                                 y3="-0.568375"
                                 z3="0.940717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.596397"
                                 y3="0.057711"
                                 z3="-1.302668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.6166"
                                 y3="0.078859"
                                 z3="0.249395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.610619"
                                 y3="-0.921778"
                                 z3="0.18901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.80881"
                                 y3="-0.075993"
                                 z3="-0.346858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.105502"
                                 y3="1.400469"
                                 z3="0.751661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.471402"
                                 y3="1.40709"
                                 z3="0.01009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.160544"
                                 y3="-0.574634"
                                 z3="0.219014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.348856"
                                 y3="-2.226169"
                                 z3="-0.584994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.609308"
                                 y3="-0.391244"
                                 z3="1.317263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.214545"
                                 y3="0.291152"
                                 z3="-1.141556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.71151"
                                 y3="2.695757"
                                 z3="0.604531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.390526"
                                 y3="0.070497"
                                 z3="-0.460042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.516873"
                                 y3="-0.365936"
                                 z3="-0.330498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.727645"
                                 y3="-0.423767"
                                 z3="0.13274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.807537"
                                 y3="-1.169346"
                                 z3="1.252662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.831779"
                                 y3="-0.172633"
                                 z3="-1.449316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.284039"
                                 y3="1.208629"
                                 z3="1.828429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.395876"
                                 y3="2.013741"
                                 z3="-0.908654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.247461"
                                 y3="1.865648"
                                 z3="0.652259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.19486"
                                 y3="-0.375031"
                                 z3="1.311339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.229697"
                                 y3="-1.67671"
                                 z3="0.100989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.119258"
                                 y3="-2.02669"
                                 z3="-1.647836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.483888"
                                 y3="-2.807912"
                                 z3="-0.146629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.246616"
                                 y3="-2.869786"
                                 z3="-0.555674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.925036"
                                 y3="2.919806"
                                 z3="-0.456812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.138769"
                                 y3="3.548362"
                                 z3="1.012377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.669309"
                                 y3="2.649173"
                                 z3="1.156582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.360649"
                                 y3="-0.148757"
                                 z3="-1.546876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.329609"
                                 y3="1.173453"
                                 z3="-0.36536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.602246"
                                 y3="-0.879624"
                                 z3="1.671617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.980228"
                                 y3="0.211136"
                                 z3="-2.241343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.827179"
                                 y3="-1.520735"
                                 z3="0.026786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.796011"
                                 y3="-0.184423"
                                 z3="1.21079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.592149"
                                 y3="0.043921"
                                 z3="-0.373144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20N2O3/c1-4-5-9-6-7(2)13(8(9)3)10(16)14-12(18)15-11(13)17/h7-9,14-15H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,12,16,11,10,9,7,8,13,14,17,6,4,5,1,2,3/E:(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:38O1O1O1NNCCCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s8;s7;s1s4s6;s2s5s6;s9;s11;s3s4s5;s16;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s4;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8335588 0.2372231 0.2354592</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= 11026 NPrTT= 55716 LenC2= 10071 LenP2D= 33004.</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= 220 RedAO= T EigKep= 1.20D-03 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 214 214 214 214 214 MxSgAt= 38 MxSgA2= 38.</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">-840.993795162240</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-840.535499857786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.458295304454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.338385216867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.802885359081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.534331330818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195946113951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.545888831789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011557500970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.550002748742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004113916953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.550331314556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000328565814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.550372642434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041327878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.550376885430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004242996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.550242957518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000133927912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.550242750006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000207512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.550243285794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000535788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.550243441947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.550243467157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.550243469404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.550243469690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.550243469698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-841.550243469706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-841.550243470</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.374845460662e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.813610730867e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.708819962461e+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=301063859.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166834 IEndB=      166834 NGot=   939524096 MDV=   643857058</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857058 LenY=   643808217</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=  24310 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523492 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=300908168.</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= 24310 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.86D+02 7.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.66D+02 3.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 6.14D-01 1.08D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 4.39D-04 2.46D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 6.99D-08 3.38D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 6.14D-12 3.56D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.28D-15 4.25D-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 530 with 117 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 160.16 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">208.921 -6.434 131.638 -3.055 -2.816 139.912</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">339.926 -23.517 210.174 -10.113 -18.544 286.740</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">PT3161.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-22T04:09:55.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.77763 -18.77423 -18.77324 -14.07474 -14.07375 -10.07364 -10.04190 -10.04187 -9.95444 -9.92496 -9.92203 -9.90016 -9.89526 -9.89457 -9.89207 -9.89178 -9.89147 -9.88201 -1.01512 -0.98635 -0.98466 -0.89998 -0.86312 -0.79420 -0.72440 -0.70396 -0.68660 -0.65010 -0.63732 -0.61488 -0.61355 -0.58367 -0.56501 -0.53576 -0.52441 -0.50509 -0.49896 -0.46754 -0.45321 -0.42537 -0.41964 -0.41545 -0.40860 -0.39706 -0.39152 -0.39002 -0.38306 -0.37314 -0.37141 -0.36394 -0.35588 -0.34965 -0.34545 -0.33470 -0.32507 -0.31372 -0.30749 -0.29841 -0.29432 -0.28812 -0.27463 -0.27369 -0.27228 -0.26917 -0.26658 -0.26299 -0.24691 -0.22649</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.09944 -0.06400 -0.01005 0.04037 0.05718 0.07036 0.08212 0.08691 0.09043 0.09515 0.10021 0.10996 0.11604 0.11656 0.12652 0.12737 0.13985 0.14358 0.14682 0.14728 0.15052 0.15569 0.15813 0.16418 0.16666 0.17047 0.17706 0.17969 0.18772 0.19046 0.19459 0.20023 0.20718 0.21207 0.22235 0.23263 0.23488 0.24864 0.25090 0.25570 0.27113 0.27317 0.28140 0.28808 0.29821 0.29991 0.30492 0.31047 0.32165 0.33232 0.33742 0.34290 0.34344 0.36288 0.37426 0.38133 0.38445 0.39446 0.40903 0.41821 0.42513 0.42821 0.43113 0.43594 0.44971 0.45843 0.46828 0.48281 0.48708 0.49360 0.49944 0.50953 0.51602 0.52252 0.55198 0.55918 0.57527 0.57871 0.58733 0.61095 0.63182 0.65097 0.67966 0.69134 0.70304 0.73155 0.75562 0.76489 0.77285 0.79640 0.80268 0.81332 0.82161 0.85592 0.86798 0.87018 0.88358 0.89755 0.91501 0.93834 0.94809 0.95126 0.96173 0.97411 1.01838 1.02752 1.03860 1.04373 1.06319 1.07417 1.08271 1.09125 1.11486 1.12686 1.13180 1.13885 1.15377 1.16653 1.17441 1.18936 1.22187 1.24046 1.26507 1.27877 1.28045 1.33006 1.39005 1.40064 1.43493 1.52345 1.54416 1.61475 1.70919 1.78741 22.32018 22.40012 22.48168 22.52720 22.56674 22.59583 22.62277 22.64890 22.66288 22.66676 22.68972 22.70773 22.71941 31.43533 31.45902 41.50252 41.53405 41.57227</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.216021 -0.220411 -0.221635 -0.373955 -0.387048 0.040146 -0.165144 0.013041 -0.102029 -0.535400 -0.462647 -0.765424 0.131301 0.155913 -0.759429 -0.363043 0.149706 -0.697283 0.266643 0.253401 0.272359 0.247323 0.208841 0.197555 0.194214 0.236608 0.218455 0.227025 0.236216 0.228141 0.218007 0.200421 0.207669 0.366002 0.362349 0.209297 0.211394 0.217443</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 N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.216021 -0.220411 -0.221635 -0.007952 -0.024699 0.040146 0.101498 0.266442 0.170331 -0.079236 -0.070878 -0.083336 0.131301 0.155913 -0.077065 0.045047 0.149706 -0.059150</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.48519806e-01 1.23326349e-01 2.58673544e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.08920937e+02 -6.43377942e+00 1.31638379e+02 -3.05541543e+00 -2.81582026e+00 1.39912244e+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">-18.5304 -8.4205 -0.0008 -0.0007 -0.0003 3.2981 8.2225 34.1453 69.7836</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">6.9050 33.4736 69.7661 86.9513 101.9178 121.8055 133.7418 149.5787 155.0626 177.0974 181.4896 208.3290 223.6906 232.4439 239.0937 244.0518 290.7789 353.3796 357.5776 373.6901 388.9345 428.9484 457.0732 482.0514 483.6307 521.6573 580.2857 586.7219 651.2244 661.9160 675.9601 696.8741 714.8032 740.0509 763.4792 787.7222 821.2903 853.1492 888.3535 894.8245 909.4944 932.3168 946.9827 977.1626 990.1650 1010.0135 1022.4740 1045.6592 1058.7701 1084.5112 1098.4343 1108.1124 1111.5324 1140.7856 1153.8596 1164.8029 1191.9596 1213.7624 1236.9759 1253.7491 1280.4121 1285.4316 1289.2570 1299.9395 1301.4929 1317.7830 1333.9060 1343.7211 1352.7698 1353.4276 1372.9478 1374.8053 1378.6898 1388.2553 1388.9893 1394.2486 1456.8381 1465.0092 1472.3643 1474.7242 1474.8450 1477.0314 1480.9097 1483.6300 1486.2477 1605.8541 1640.7878 1677.7991 2947.5229 2969.8201 2972.4060 2974.0848 2975.2922 2979.7338 2990.3756 2993.6698 2999.1307 3007.3843 3026.8179 3062.2944 3066.7966 3067.9368 3068.7918 3072.3875 3074.8398 3075.6735 3517.0886 3521.2473</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">7.7736 3.9942 2.5587 1.9234 2.4227 3.4698 4.8775 3.3480 10.4860 4.1730 4.1582 1.6720 1.5550 1.1757 2.3832 1.2087 2.3815 6.3284 4.8563 3.1374 8.8558 2.5852 3.3299 4.4226 4.7907 3.7667 4.1989 6.2570 4.7257 2.7184 2.2803 4.5733 4.1317 1.1295 1.9588 1.5942 2.0725 1.2893 2.0349 2.7981 1.4350 1.8861 2.9014 2.0688 3.4041 2.2995 1.8214 2.6937 1.5229 2.4240 2.6171 3.1521 1.9179 2.3061 2.5677 2.7626 2.7226 1.6263 1.5018 1.3011 1.2757 1.3235 1.1173 2.4236 1.5781 1.3337 1.3944 1.4055 1.7150 1.6849 3.8703 1.4898 2.4739 1.2149 1.2198 1.2190 1.0792 1.0810 1.0537 1.0539 1.0538 1.0432 1.0491 1.0476 1.0772 6.5205 8.3032 5.5308 1.0591 1.0573 1.0381 1.0363 1.0362 1.0833 1.0926 1.0742 1.0753 1.0902 1.1019 1.1011 1.0990 1.0990 1.1003 1.0993 1.0994 1.0992 1.0764 1.0775</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0002 0.0026 0.0073 0.0086 0.0148 0.0303 0.0514 0.0441 0.1486 0.0771 0.0807 0.0428 0.0458 0.0374 0.0803 0.0424 0.1186 0.4656 0.3658 0.2581 0.7893 0.2803 0.4099 0.6055 0.6602 0.6039 0.8330 1.2690 1.1808 0.7017 0.6139 1.3086 1.2438 0.3645 0.6727 0.5828 0.8236 0.5529 0.9461 1.3200 0.6993 0.9659 1.5330 1.1639 1.9664 1.3821 1.1219 1.7353 1.0059 1.6798 1.8605 2.2805 1.3961 1.7682 2.0142 2.2084 2.2791 1.4116 1.3539 1.2050 1.2323 1.2884 1.0942 2.4130 1.5749 1.3646 1.4618 1.4951 1.8491 1.8184 4.2983 1.6591 2.7706 1.3795 1.3866 1.3962 1.3495 1.3669 1.3459 1.3505 1.3506 1.3409 1.3556 1.3586 1.4019 9.9070 13.1705 9.1731 5.4211 5.4942 5.4040 5.4004 5.4046 5.6670 5.7568 5.6722 5.6986 5.8092 5.9480 6.0840 6.0900 6.0948 6.1051 6.1138 6.1242 6.1267 7.8453 7.8713</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.7891 0.1471 0.2618 0.1144 0.0862 0.1524 0.1749 0.2029 11.5410 2.6947 0.1234 1.7471 1.4794 0.0829 0.8532 0.1684 0.3688 19.8598 16.0710 3.6923 0.8212 0.9609 1.5220 14.7435 11.7717 14.4168 1.9779 2.0642 1.3165 9.8165 11.3737 7.6094 3.7153 6.7734 0.0450 218.9631 0.7193 2.8660 4.2061 1.3046 4.7611 3.1103 4.2753 0.5742 0.3990 2.9207 7.0920 1.1445 8.2018 7.2136 2.1069 1.2665 11.2501 13.6204 0.6055 5.2459 35.6242 14.6076 16.3560 6.3624 11.3925 23.2363 0.4711 285.2463 95.4527 6.4910 10.5643 10.4508 65.8837 37.4563 116.8134 9.7758 41.3688 12.2076 19.3643 15.1255 3.1503 7.4954 2.8553 4.2299 14.0683 12.8488 8.6605 14.0407 16.1596 270.6576 68.9822 647.8650 18.9950 53.2906 34.1617 30.1609 17.8095 0.9558 2.1035 18.1061 16.6804 8.5832 43.0091 15.1445 14.5735 35.2422 70.8887 50.1181 14.4460 48.6671 71.9457 59.5483</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 8 8 7 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12312">-0.06 -0.22 -0.06 -0.01 -0.24 -0.07 0.09 0.37 0.12 0.02 0.08 0.03 0.04 0.09 0.03 -0.01 -0.11 -0.04 -0.05 -0.05 -0.03 -0.03 -0.01 -0.02 0.03 -0.07 -0.05 0.05 -0.02 -0.09 -0.03 0.07 0.05 -0.11 -0.07 -0.03 -0.03 -0.10 -0.03 0.00 -0.11 -0.03 0.09 -0.10 -0.04 -0.03 0.09 0.06 0.05 0.20 0.07 -0.03 0.16 0.12 -0.05 -0.04 -0.03 -0.07 -0.05 -0.02 0.00 -0.06 -0.06 0.12 -0.07 -0.12 0.07 0.07 -0.13 0.01 0.12 0.04 -0.08 0.07 0.10 -0.10 -0.08 -0.03 -0.14 -0.11 -0.02 -0.15 -0.02 -0.03 0.12 -0.11 -0.04 0.12 -0.08 -0.06 0.08 -0.14 -0.03 -0.07 0.04 0.07 0.01 0.09 0.01 0.02 0.13 0.05 0.06 0.14 0.05 -0.07 0.16 0.17 0.01 0.21 0.11 -0.03 0.17 0.13 0.10 -0.04 0.01 -0.10 -0.07 0.04 -0.01 0.09 -0.10 0.05 0.03 -0.04 -0.05 0.00 -0.03 0.01 -0.02 0.05 -0.01 0.00 0.12 0.01 0.01 0.08 0.05 0.00 0.06 0.00 0.00 0.14 -0.03 0.00 -0.03 -0.05 -0.05 0.18 0.05 -0.02 0.00 -0.06 -0.04 0.02 0.05 -0.01 -0.01 0.04 0.05 -0.10 0.00 0.04 -0.06 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               <property>
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                        id="a16"
                        x3="4.485669"
                        y3="0.38956"
                        z3="-0.368123"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.43254"
                        y3="0.251752"
                        z3="-0.23702"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.791255"
                        y3="0.700072"
                        z3="0.39516"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.839537"
                        y3="0.651806"
                        z3="1.618161"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.911034"
                        y3="0.834918"
                        z3="-1.238683"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.474468"
                        y3="-1.792406"
                        z3="1.227172"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.620762"
                        y3="-1.413877"
                        z3="-1.586853"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.469706"
                        y3="-1.824208"
                        z3="-0.072092"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.273605"
                        y3="0.045502"
                        z3="1.414691"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.217229"
                        y3="1.711671"
                        z3="0.797251"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.080885"
                        y3="2.513005"
                        z3="-0.744473"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.563182"
                        y3="2.618688"
                        z3="0.929362"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.157353"
                        y3="2.940056"
                        z3="0.609561"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.633988"
                        y3="-2.565954"
                        z3="-1.563037"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.199587"
                        y3="-3.66056"
                        z3="-0.432195"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.385169"
                        y3="-2.982468"
                        z3="0.015719"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.435549"
                        y3="1.007134"
                        z3="-1.288049"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.496882"
                        y3="-0.666638"
                        z3="-0.705032"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.539784"
                        y3="-0.049324"
                        z3="1.806868"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.87036"
                        y3="0.487351"
                        z3="-2.212058"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.818902"
                        y3="1.757477"
                        z3="0.720126"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.881035"
                        y3="0.069751"
                        z3="1.300028"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.681396"
                        y3="0.517121"
                        z3="-0.234282"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H20N2O3/c1-4-5-9-6-7(2)13(8(9)3)10(16)14-12(18)15-11(13)17/h7-9,14-15H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,12,16,11,10,9,7,8,13,14,17,6,4,5,1,2,3/E:(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:38O1O1O1NNCCCCCCCC3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8s9;s8;s7;s1s4s6;s2s5s6;s9;s11;s3s4s5;s16;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s4;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
