<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000015817</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-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="0.6427"
                        y3="-0.3615"
                        z3="0.2672"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3203"
                        y3="0.5961"
                        z3="-1.2349"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.6220"
                        y3="-0.9000"
                        z3="0.3996"/>
                  <atom elementType="C" id="a4" x3="2.9429" y3="0.3041" z3="0.2904"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.3431"
                        y3="0.0269"
                        z3="-0.2493"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.9228"
                        y3="-0.6825"
                        z3="-0.2599"/>
                  <atom elementType="C" id="a7" x3="5.3507" y3="1.0405" z3="0.2689"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.3575"
                        y3="-1.2521"
                        z3="-0.2124"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.4992"
                        y3="0.0039"
                        z3="-0.1756"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.7202"
                        y3="0.1936"
                        z3="0.6516"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.6830"
                        y3="1.0311"
                        z3="0.2543"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.9415"
                        y3="0.2569"
                        z3="1.3866"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.6327"
                        y3="1.3250"
                        z3="0.0343"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.3338"
                        y3="0.0599"
                        z3="-1.3450"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.6617"
                        y3="-0.9806"
                        z3="0.0423"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.8928"
                        y3="-0.6220"
                        z3="-1.3542"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.1935"
                        y3="-1.7043"
                        z3="0.0305"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.3467"
                        y3="0.8222"
                        z3="-0.1288"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.0782"
                        y3="2.0559"
                        z3="-0.0361"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.4077"
                        y3="1.0132"
                        z3="1.3618"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.1246"
                        y3="-2.2807"
                        z3="0.0813"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.4407"
                        y3="-1.1786"
                        z3="-1.3019"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.8451"
                        y3="-1.3282"
                        z3="1.2934"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.8224"
                        y3="-0.3552"
                        z3="1.5814"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.5712"
                        y3="1.1642"
                        z3="0.8631"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.6204"
                        y3="1.5982"
                        z3="-0.6679"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 15 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</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/C8H15NO2/c1-3-5-6-11-7-9-8(10)4-2/h4,9H,2-3,5-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,5,10,4,6,8,9,3,2,1/CRV:2.3,4.3,8.3,10.1/rA:26OO1NCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s1s3;s2s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s3;s10;s11;s11;/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-19925.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=000015817.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000015817</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">6 8 9 8 9 23 5 6 12 13 7 14 15 16 17 18 19 20 21 22 10 11 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4211 1.4225 1.2267 1.4483 1.3847 1.0159 1.526 1.5221 1.0972 1.0973 1.5203 1.0962 1.0962 1.0964 1.0962 1.0945 1.0947 1.0947 1.0948 1.0951 1.487 1.3365 1.0845 1.085 1.0844</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">6 8 8 9 5 5 5 6 6 12 4 4 4 7 7 14 1 1 1 4 4 16 5 5 5 18 18 19 1 1 1 3 3 21 2 2 3 9 9 11 10 10 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">8 9 23 23 6 12 13 12 13 13 7 14 15 14 15 15 4 16 17 16 17 17 18 19 20 19 20 20 3 21 22 21 22 22 3 10 10 11 24 24 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">111.5236 122.4308 117.4558 120.0999 111.6744 110.2855 110.2338 109.4184 109.2211 105.8333 111.4987 109.8918 109.8502 109.0413 109.2375 107.2187 108.8555 109.4566 109.556 110.0855 110.0541 108.8203 110.2619 111.0072 110.9884 108.0778 108.0841 108.3155 108.6158 110.3773 110.2922 107.5058 109.7397 110.2498 125.5529 122.5845 111.8624 120.4048 119.3251 120.2701 119.986 122.6097 117.4043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">8 8 8 6 6 6 9 9 9 23 23 23 8 8 23 23 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 2 2 3 3 9 9 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">4 16 17 3 21 22 1 21 22 1 21 22 2 10 2 10 7 14 15 7 14 15 7 14 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 11 24 11 24 25 26 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-179.9994 59.6348 -59.6119 177.9244 60.2972 -61.7756 90.4008 -150.1593 -30.2413 -88.2619 31.178 151.096 -0.009 -179.8265 178.6193 -1.1982 178.2387 57.2137 -60.5169 -59.8695 179.1054 61.3749 56.6341 -64.3909 177.8785 -179.3446 -59.3677 60.5757 58.2654 178.2423 -61.8143 -57.1565 62.8205 -177.2362 179.9127 -60.3459 60.1756 -58.5672 61.1742 -178.3044 58.3123 178.0537 -61.4248 0.2132 -179.8161 -179.963 0.0077 179.9879 -0.009 0.0175 -179.9794</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">129</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4164 LenP2D= 13897.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 140 RedAO= T EigKep= 2.83D-03 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 129</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="72">0.00169 0.00371 0.00422 0.00475 0.00502 0.00933 0.01358 0.01420 0.01911 0.01984 0.02910 0.03159 0.03620 0.03627 0.04845 0.04909 0.04916 0.05385 0.05559 0.05617 0.05728 0.06859 0.07210 0.08344 0.08357 0.11022 0.11260 0.12192 0.12207 0.13577 0.13591 0.15364 0.15855 0.15959 0.16001 0.16003 0.16018 0.16088 0.20835 0.21888 0.21965 0.22008 0.22162 0.23131 0.23614 0.25118 0.26501 0.29831 0.30006 0.30331 0.31059 0.33987 0.33997 0.34091 0.34105 0.34112 0.34193 0.34254 0.34275 0.34302 0.34311 0.35081 0.35344 0.35459 0.36111 0.37495 0.41573 0.42899 0.45151 0.48695 0.58999 0.90361</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.01925119D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00138177 0.00000103 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000083 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="119">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="119">2.78345 2.78418 2.39655 2.72805 2.64395 1.93023 2.92276 2.89376 2.09245 2.09174 2.91771 2.09592 2.09640 2.10380 2.10668 2.08883 2.09024 2.09050 2.10192 2.09318 2.83205 2.56393 2.07711 2.06907 2.07186 1.95184 2.13483 2.05397 2.07849 1.96235 1.91879 1.91884 1.90039 1.89589 1.86483 1.96212 1.90976 1.91171 1.91002 1.91016 1.85711 1.87916 1.91599 1.92072 1.93193 1.93180 1.88454 1.94460 1.93636 1.93718 1.88232 1.88228 1.87848 1.88871 1.90319 1.94076 1.93379 1.87554 1.92172 2.13547 2.15661 1.99091 2.11370 2.06076 2.10871 2.12903 2.08722 2.06693 3.13606 1.03169 -1.04016 -3.10954 1.06877 -1.05350 1.86878 -2.32870 -0.22857 -1.08026 1.00545 3.10558 0.12256 -3.03930 3.06899 -0.09286 3.13843 1.01238 -1.01715 -1.02446 3.13268 1.10314 1.02384 -1.10220 -3.13174 -3.13388 -1.03958 1.04931 1.01855 3.11285 -1.08144 -1.00621 1.08809 -3.10620 -3.13773 -1.04025 1.04746 -1.01183 1.08565 -3.10982 1.01697 3.11445 -1.08102 -0.00918 3.13763 -3.13023 0.01658 -3.13538 0.00394 0.00086 3.14017</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="119">0.00003 0.00011 -0.00010 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="119">0.00018 0.00039 -0.00007 -0.00013 -0.00006 -0.00001 -0.00005 -0.00005 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00007 -0.00009 -0.00001 -0.00002 -0.00002 -0.00010 -0.00008 -0.00002 0.00003 -0.00004 -0.00001 -0.00004 -0.00016 0.00010 -0.00002 -0.00005 0.00008 0.00000 -0.00002 0.00003 0.00001 -0.00010 -0.00004 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00012 -0.00001 -0.00007 -0.00001 0.00003 0.00018 0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00004 -0.00019 -0.00027 0.00007 0.00008 0.00027 -0.00006 -0.00003 0.00009 0.00003 0.00008 -0.00012 -0.00009 0.00000 0.00009 -0.00033 -0.00023 -0.00041 -0.00091 -0.00091 -0.00095 -0.00126 -0.00143 -0.00101 -0.00149 -0.00165 -0.00124 -0.00016 -0.00024 0.00007 -0.00001 0.00021 0.00023 0.00021 0.00030 0.00033 0.00030 0.00016 0.00019 0.00016 0.00002 -0.00008 0.00016 -0.00006 -0.00015 0.00009 0.00005 -0.00005 0.00019 0.00005 0.00002 0.00006 0.00003 0.00000 0.00004 0.00004 0.00001 0.00004 0.00031 0.00040 0.00039 0.00048 0.00008 -0.00006 -0.00002 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="119">0.00002 0.00015 -0.00005 -0.00001 0.00006 0.00001 0.00003 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 0.00000 0.00002 0.00000 -0.00008 0.00001 0.00001 0.00004 0.00000 0.00003 -0.00005 -0.00004 0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00005 0.00002 0.00000 -0.00002 -0.00001 -0.00005 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00006 0.00004 0.00003 0.00011 0.00004 -0.00015 -0.00003 0.00001 0.00001 -0.00004 0.00009 -0.00006 -0.00035 -0.00037 -0.00033 -0.00050 -0.00044 -0.00047 -0.00012 -0.00013 -0.00011 0.00026 0.00024 0.00027 0.00018 0.00020 -0.00020 -0.00018 0.00006 0.00006 0.00006 0.00002 0.00002 0.00001 0.00007 0.00006 0.00006 -0.00007 -0.00002 -0.00010 -0.00006 -0.00001 -0.00009 -0.00004 0.00001 -0.00007 0.00006 0.00008 0.00006 0.00008 0.00010 0.00008 0.00005 0.00008 0.00005 -0.00022 -0.00014 -0.00025 -0.00017 0.00021 -0.00022 0.00013 -0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="119">0.00020 0.00055 -0.00012 -0.00014 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00005 -0.00006 0.00000 -0.00001 -0.00002 -0.00010 -0.00008 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00016 0.00002 -0.00001 -0.00004 0.00012 0.00000 0.00000 -0.00002 -0.00003 -0.00008 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00007 0.00001 -0.00007 -0.00003 0.00002 0.00013 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00017 -0.00029 0.00002 0.00012 0.00029 0.00005 0.00001 -0.00006 0.00001 0.00010 -0.00010 -0.00013 0.00010 0.00003 -0.00068 -0.00060 -0.00073 -0.00141 -0.00135 -0.00142 -0.00138 -0.00156 -0.00112 -0.00123 -0.00141 -0.00097 0.00002 -0.00004 -0.00013 -0.00018 0.00027 0.00029 0.00026 0.00032 0.00035 0.00032 0.00023 0.00025 0.00022 -0.00005 -0.00010 0.00006 -0.00011 -0.00016 0.00000 0.00001 -0.00004 0.00012 0.00011 0.00010 0.00011 0.00011 0.00010 0.00011 0.00009 0.00008 0.00010 0.00008 0.00025 0.00014 0.00031 0.00029 -0.00029 0.00012 -0.00046</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="119">2.78365 2.78473 2.39643 2.72791 2.64396 1.93023 2.92274 2.89374 2.09245 2.09174 2.91769 2.09590 2.09639 2.10374 2.10661 2.08883 2.09023 2.09048 2.10182 2.09310 2.83206 2.56393 2.07710 2.06906 2.07184 1.95167 2.13485 2.05396 2.07845 1.96247 1.91878 1.91884 1.90037 1.89586 1.86475 1.96211 1.90978 1.91174 1.90999 1.91015 1.85711 1.87909 1.91600 1.92065 1.93190 1.93182 1.88467 1.94461 1.93636 1.93718 1.88230 1.88227 1.87849 1.88873 1.90302 1.94047 1.93380 1.87566 1.92202 2.13552 2.15662 1.99086 2.11371 2.06086 2.10861 2.12890 2.08732 2.06697 3.13538 1.03109 -1.04089 -3.11096 1.06742 -1.05492 1.86740 -2.33026 -0.22968 -1.08149 1.00404 3.10461 0.12258 -3.03933 3.06887 -0.09304 3.13870 1.01268 -1.01689 -1.02414 3.13303 1.10346 1.02407 -1.10195 -3.13152 -3.13394 -1.03968 1.04937 1.01844 3.11269 -1.08144 -1.00620 1.08805 -3.10608 -3.13762 -1.04015 1.04758 -1.01172 1.08575 -3.10971 1.01707 3.11454 -1.08092 -0.00909 3.13788 -3.13009 0.01689 -3.13509 0.00365 0.00097 3.13971</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000110 0.000015 0.004537 0.001382</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">-8.556167e-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="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">6 8 9 8 9 23 5 6 12 13 7 14 15 16 17 18 19 20 21 22 10 11 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4729 1.4733 1.2682 1.4436 1.3991 1.0214 1.5467 1.5313 1.1073 1.1069 1.544 1.1091 1.1094 1.1133 1.1148 1.1054 1.1061 1.1062 1.1123 1.1077 1.4987 1.3568 1.0992 1.0949 1.0964</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">6 8 8 9 5 5 5 6 6 12 4 4 4 7 7 14 1 1 1 4 4 16 5 5 5 18 18 19 1 1 1 3 3 21 2 2 3 9 9 11 10 10 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">8 9 23 23 6 12 13 12 13 13 7 14 15 14 15 15 4 16 17 16 17 17 18 19 20 19 20 20 3 21 22 21 22 22 3 10 10 11 24 24 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">111.832 122.3167 117.6835 119.0888 112.4342 109.9383 109.9411 108.8846 108.6266 106.8469 112.4215 109.4211 109.5328 109.4359 109.4442 106.4044 107.6678 109.7779 110.0489 110.6915 110.6839 107.9762 111.4171 110.9451 110.992 107.8488 107.8468 107.629 108.2149 109.0448 111.1975 110.7978 107.4607 110.1067 122.3535 123.5647 114.0709 121.1061 118.0729 120.8203 121.9842 119.5891 118.4266</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">8 8 8 6 6 6 9 9 9 23 23 23 8 8 23 23 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 2 2 3 3 9 9 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">4 16 17 3 21 22 1 21 22 1 21 22 2 10 2 10 7 14 15 7 14 15 7 14 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 11 24 11 24 25 26 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">179.683 59.1118 -59.5966 -178.1636 61.2362 -60.3611 107.0732 -133.4248 -13.0958 -61.8942 57.6079 177.9368 7.0222 -174.1388 175.8405 -5.3205 179.8187 58.0053 -58.2785 -58.6974 179.4893 63.2055 58.6618 -63.1515 -179.4353 -179.5582 -59.5638 60.1212 58.3585 178.353 -61.9621 -57.6517 62.3427 -177.9723 -179.7786 -59.6017 60.0153 -57.9737 62.2032 -178.1798 58.2682 178.4451 -61.9378 -0.5257 179.7731 -179.3487 0.9501 -179.644 0.2256 0.049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.6427"
                                 y3="-0.3615"
                                 z3="0.2672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.3203"
                                 y3="0.5961"
                                 z3="-1.2349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.6220"
                                 y3="-0.9000"
                                 z3="0.3996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="2.9429" y3="0.3041" z3="0.2904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.3431"
                                 y3="0.0269"
                                 z3="-0.2493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.9228"
                                 y3="-0.6825"
                                 z3="-0.2599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="5.3507" y3="1.0405" z3="0.2689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.3575"
                                 y3="-1.2521"
                                 z3="-0.2124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.4992"
                                 y3="0.0039"
                                 z3="-0.1756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.7202"
                                 y3="0.1936"
                                 z3="0.6516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.6830"
                                 y3="1.0311"
                                 z3="0.2543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.9415"
                                 y3="0.2569"
                                 z3="1.3866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.6327"
                                 y3="1.3250"
                                 z3="0.0343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.3338"
                                 y3="0.0599"
                                 z3="-1.3450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.6617"
                                 y3="-0.9806"
                                 z3="0.0423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.8928"
                                 y3="-0.6220"
                                 z3="-1.3542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.1935"
                                 y3="-1.7043"
                                 z3="0.0305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="6.3467"
                                 y3="0.8222"
                                 z3="-0.1288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.0782"
                                 y3="2.0559"
                                 z3="-0.0361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.4077"
                                 y3="1.0132"
                                 z3="1.3618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.1246"
                                 y3="-2.2807"
                                 z3="0.0813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.4407"
                                 y3="-1.1786"
                                 z3="-1.3019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.8451"
                                 y3="-1.3282"
                                 z3="1.2934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.8224"
                                 y3="-0.3552"
                                 z3="1.5814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.5712"
                                 y3="1.1642"
                                 z3="0.8631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.6204"
                                 y3="1.5982"
                                 z3="-0.6679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO2/c1-3-5-6-11-7-9-8(10)4-2/h4,9H,2-3,5-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,5,10,4,6,8,9,3,2,1/CRV:2.3,4.3,8.3,10.1/rA:26OO1NCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s1s3;s2s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s3;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.457264 0.000000 2.331604 2.323258 0.000000 2.394678 5.487538 4.722297 0.000000 3.756406 6.759904 6.071461 1.526000 0.000000 1.421102 4.537548 3.612181 1.522108 2.522144 0.000000 4.912318 7.829633 7.238865 2.517985 1.520255 3.872836 0.000000 1.422528 2.883389 1.448267 3.683369 4.871637 2.350844 6.170187 0.000000 3.193920 1.226712 1.384691 5.470259 6.842736 4.475750 7.930514 2.483097 0.000000 4.414838 2.383403 2.379476 6.673798 8.115184 5.782891 9.118384 3.760890 1.486972 0.000000 5.504778 2.826534 3.622151 7.660560 9.095741 6.843787 10.033715 4.913325 2.451313 1.336502 0.000000 2.630581 5.888451 4.810210 1.097217 2.166461 2.152019 2.769030 3.964503 5.666189 6.702423 7.746902 0.000000 2.618898 5.164724 4.815241 1.097291 2.165863 2.149551 2.742900 3.955199 5.303373 6.482319 7.324906 1.750689 0.000000 4.049813 6.676577 6.279856 2.160734 1.096236 2.746183 2.144839 5.001242 6.932570 8.298868 9.208891 3.072287 2.529167 0.000000 4.072619 7.270870 6.294366 2.160158 1.096172 2.771599 2.147304 5.032986 7.231543 8.485649 9.561135 2.509509 3.071270 1.764868 0.000000 2.063867 4.387278 3.937882 2.159880 2.765112 1.096382 4.165985 2.600881 4.590263 6.016162 6.968584 3.063368 2.503237 2.534473 3.121797 0.000000 2.064974 5.221826 3.916781 2.159356 2.774188 1.096214 4.190307 2.602131 4.998185 6.241766 7.403969 2.498963 3.060975 3.096011 2.572138 1.783028 0.000000 5.838971 8.740221 8.169783 3.468431 2.159036 4.674634 1.094457 7.018262 8.883792 10.116652 11.038328 3.769800 3.751427 2.472248 2.473578 4.839891 4.863913 0.000000 5.060580 7.635833 7.336202 2.781171 2.168563 4.183954 1.094677 6.365593 7.851570 9.019586 9.819143 3.134639 2.553359 2.500273 3.065934 4.365239 4.739729 1.771920 0.000000 5.078698 8.163260 7.348663 2.779561 2.168364 4.201171 1.094726 6.391183 8.117965 9.192099 10.151310 2.579680 3.091941 3.064116 2.504563 4.733398 4.414550 1.772030 1.774801 0.000000 2.075244 3.850904 2.061517 4.016774 5.039311 2.619639 6.406596 1.094769 3.305166 4.401788 5.637106 4.188579 4.539382 5.233552 4.959884 2.980243 2.389227 7.179823 6.774143 6.564739 0.000000 2.074484 2.585913 2.090022 4.022756 5.044397 2.630211 6.397822 1.095141 2.627600 4.056380 5.030074 4.552798 4.183208 4.932706 5.280205 2.399534 2.998443 7.172737 6.520928 6.789924 1.796604 0.000000 2.859501 3.212639 1.015878 5.157069 6.519972 4.126347 7.644598 2.118060 2.088133 2.498756 3.834019 5.043091 5.354951 6.860523 6.635098 4.634695 4.248136 8.587925 7.819961 7.621676 2.310100 2.954708 0.000000 4.654490 3.330589 2.556407 6.918861 8.376924 6.041923 9.371040 4.003459 2.228645 1.084506 2.103249 6.794333 6.847255 8.675236 8.645225 6.430586 6.357391 10.378904 9.362179 9.333568 4.430753 4.519657 2.222473 0.000000 6.426151 3.910587 4.480171 8.576576 10.041127 7.799453 10.938751 5.846185 3.444180 2.100714 1.085013 8.576905 8.247226 10.208046 10.487427 7.988631 8.319380 11.963995 10.724431 10.991258 6.491841 6.041355 4.503447 2.425455 0.000000 5.693422 2.572188 4.046105 7.732822 9.109805 6.941291 10.030526 5.148204 2.698822 2.127050 1.084423 7.949993 7.292132 9.110572 9.659812 6.915350 7.604177 11.007729 9.729928 10.248156 5.984930 5.057911 4.484730 3.084141 1.853736 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.4146454 0.3086104 0.3006824</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-9.93371 -9.91115 -9.90521 -9.88701 -9.88273 -9.87517 -0.96980 -0.95558 -0.84779 -0.72662 -0.71633 -0.66778 -0.62673 -0.56473 -0.55086 -0.53121 -0.52086 -0.46738 -0.45198 -0.44671 -0.43886 -0.40498 -0.38606 -0.37311 -0.37001 -0.36693 -0.35628 -0.34728 -0.32726 -0.31264 -0.30106 -0.29151 -0.27961 -0.26886 -0.24699 -0.22933 -0.20586 -0.20516</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.07002 0.04159 0.04916 0.07708 0.09212 0.09877 0.11154 0.12047 0.12805 0.13523 0.14287 0.15223 0.15979 0.16865 0.17008 0.18322 0.19091 0.19635 0.20142 0.21168 0.21466 0.21844 0.23958 0.24870 0.25424 0.26257 0.27279 0.27635 0.27965 0.28677 0.30037 0.30671 0.31514 0.32952 0.33858 0.35595 0.35999 0.36273 0.36915 0.38334 0.39147 0.41577 0.43813 0.43862 0.47319 0.49119 0.49804 0.50677 0.52020 0.52963 0.55534 0.60216 0.66758 0.68879 0.76384 0.77533 0.79166 0.81042 0.83928 0.85580 0.87864 0.88201 0.89522 0.91448 0.94482 0.95627 0.99164 0.99813 1.00182 1.01757 1.05516 1.07832 1.09330 1.12139 1.14326 1.14746 1.17058 1.19437 1.20643 1.23241 1.25028 1.33362 1.36167 1.43879 1.68356 1.79483 22.33200 22.48678 22.51849 22.52280 22.58586 22.64921 22.67853 22.69121 31.48539 41.55921 41.56103</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="140">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="140">-18.75706 -18.73011 -14.02645 -9.99789 -9.97649 -9.93371 -9.91115 -9.90521 -9.88701 -9.88273 -9.87517 -0.96980 -0.95558 -0.84779 -0.72662 -0.71633 -0.66778 -0.62673 -0.56473 -0.55086 -0.53121 -0.52086 -0.46738 -0.45198 -0.44671 -0.43886 -0.40498 -0.38606 -0.37311 -0.37001 -0.36693 -0.35628 -0.34728 -0.32726 -0.31264 -0.30106 -0.29151 -0.27961 -0.26886 -0.24699 -0.22933 -0.20586 -0.20516 -0.07002 0.04159 0.04916 0.07708 0.09212 0.09877 0.11154 0.12047 0.12805 0.13523 0.14287 0.15223 0.15979 0.16865 0.17008 0.18322 0.19091 0.19635 0.20142 0.21168 0.21466 0.21844 0.23958 0.24870 0.25424 0.26257 0.27279 0.27635 0.27965 0.28677 0.30037 0.30671 0.31514 0.32952 0.33858 0.35595 0.35999 0.36273 0.36915 0.38334 0.39147 0.41577 0.43813 0.43862 0.47319 0.49119 0.49804 0.50677 0.52020 0.52963 0.55534 0.60216 0.66758 0.68879 0.76384 0.77533 0.79166 0.81042 0.83928 0.85580 0.87864 0.88201 0.89522 0.91448 0.94482 0.95627 0.99164 0.99813 1.00182 1.01757 1.05516 1.07832 1.09330 1.12139 1.14326 1.14746 1.17058 1.19437 1.20643 1.23241 1.25028 1.33362 1.36167 1.43879 1.68356 1.79483 22.33200 22.48678 22.51849 22.52280 22.58586 22.64921 22.67853 22.69121 31.48539 41.55921 41.56103</array>
                     <matrix cols="140"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="140">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">1.13232 0.85938 0.94398 0.89150 0.97296 1.20326 1.27189 0.13452 0.38700 0.43066 1.13245 0.85925 0.97235 0.83310 1.26021 1.08858 1.05906 0.43274 0.34969 0.24585 1.15915 0.83115 0.82701 0.69035 1.00973 1.09138 1.02176 0.19221 0.33948 0.21952 1.17425 0.81421 0.72784 0.59722 0.86736 0.90144 0.91505 0.05541 0.15050 0.17399 1.17425 0.81431 0.72590 0.58582 0.86606 0.90022 0.91243 0.06760 0.14132 0.16906 1.17434 0.81417 0.74706 0.58621 0.76015 0.93367 0.92597 -0.00086 0.14988 0.16640 1.17422 0.81435 0.72707 0.66951 0.90423 0.90115 0.91808 0.18593 0.18225 0.21488 1.17435 0.81424 0.75308 0.58850 0.75923 0.88498 0.95782 0.02577 0.11700 0.17109 1.17449 0.81419 0.79808 0.17445 0.87694 0.78978 0.85326 0.09110 0.10611 0.06712 1.17442 0.81409 0.76571 0.45755 0.88600 0.84985 0.88554 0.08532 0.17905 0.14054 1.17446 0.81421 0.76517 0.58146 0.89712 0.81028 0.90242 0.15692 0.17949 0.21404 0.51623 0.27696 0.51528 0.26877 0.51887 0.28274 0.51923 0.28531 0.52202 0.28727 0.52323 0.29826 0.51598 0.26639 0.51510 0.26930 0.51535 0.27232 0.52352 0.28562 0.51618 0.25182 0.49896 0.19272 0.52153 0.26704 0.51806 0.26274 0.51094 0.23162</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4905 -3.0201 2.1327</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7296</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.2300 -64.7837 -68.1803</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6557 -9.1077 -0.8527</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.5013 -1.0524 -4.4489 0.6557 -9.1077 -0.8527</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-70.4323 -5.6679 4.9834 -13.6753 7.7082 21.8011 -10.3436 -6.8337 1.1965 2.0017</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4221.6870 -333.1325 -205.5112 -124.4082 -83.9608 -15.2415 -14.2074 -7.8124 -4.8379 -794.2937 -767.0242 -90.8577 -16.7409 2.0624 8.7427</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.670275"
                                 y3="-0.380584"
                                 z3="0.340829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.59882"
                                 y3="0.142392"
                                 z3="-1.436096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.642416"
                                 y3="-0.853792"
                                 z3="0.450126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.008534"
                                 y3="0.264221"
                                 z3="0.322862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.415165"
                                 y3="0.068758"
                                 z3="-0.289792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.962929"
                                 y3="-0.659917"
                                 z3="-0.307683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.468266"
                                 y3="1.003824"
                                 z3="0.34307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.409833"
                                 y3="-1.22025"
                                 z3="-0.205994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.647533"
                                 y3="-0.127648"
                                 z3="-0.197939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.784835"
                                 y3="0.270939"
                                 z3="0.692928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.843193"
                                 y3="0.968389"
                                 z3="0.208909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.042193"
                                 y3="0.07585"
                                 z3="1.41348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.680589"
                                 y3="1.312841"
                                 z3="0.188402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.369765"
                                 y3="0.250384"
                                 z3="-1.38299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.732752"
                                 y3="-0.986276"
                                 z3="-0.160403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.883028"
                                 y3="-0.474337"
                                 z3="-1.402477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.241769"
                                 y3="-1.729052"
                                 z3="-0.159401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="6.465557"
                                 y3="0.853218"
                                 z3="-0.109204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.189499"
                                 y3="2.065096"
                                 z3="0.203557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.55803"
                                 y3="0.821161"
                                 z3="1.43043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.166937"
                                 y3="-2.289858"
                                 z3="-0.021258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.545186"
                                 y3="-1.042385"
                                 z3="-1.29087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.700016"
                                 y3="-0.988106"
                                 z3="1.461048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.735521"
                                 y3="-0.01378"
                                 z3="1.753426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.678896"
                                 y3="1.27189"
                                 z3="0.847896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.870965"
                                 y3="1.243023"
                                 z3="-0.852156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO2/c1-3-5-6-11-7-9-8(10)4-2/h4,9H,2-3,5-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,5,10,4,6,8,9,3,2,1/CRV:2.3,4.3,8.3,10.1/rA:26OO1NCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s1s3;s2s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s3;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.757387 0.000000 2.363136 2.337718 0.000000 2.425603 5.878027 4.785131 0.000000 3.824106 7.107420 6.171941 1.546661 0.000000 1.472938 4.767239 3.689223 1.531309 2.558271 0.000000 4.993727 8.305744 7.350102 2.568600 1.543984 3.934324 0.000000 1.473326 2.856853 1.443622 3.764117 4.994914 2.440146 6.308726 0.000000 3.370771 1.268198 1.399119 5.693495 7.066025 4.642382 8.212132 2.490210 0.000000 4.516245 2.440470 2.431858 6.803445 8.261151 5.908003 9.288671 3.797676 1.498657 0.000000 5.677628 2.902674 3.691003 7.884063 9.315322 7.017231 10.312393 4.961549 2.487518 1.356773 0.000000 2.642897 6.320249 4.872150 1.107278 2.187747 2.160687 2.809403 4.027289 5.917015 6.867720 8.026639 0.000000 2.632923 5.646336 4.842640 1.106902 2.187502 2.157060 2.809014 4.015321 5.532915 6.568243 7.531691 1.778123 0.000000 4.129879 6.969625 6.381680 2.182446 1.109112 2.788870 2.180288 5.137377 7.126691 8.414711 9.377008 3.100509 2.539961 0.000000 4.137851 7.526835 6.405705 2.184082 1.109369 2.792870 2.180587 5.148107 7.430159 8.652055 9.780380 2.542284 3.101447 1.776458 0.000000 2.125718 4.524207 4.000610 2.188384 2.818641 1.113282 4.252743 2.691686 4.700754 6.088582 7.065414 3.094509 2.522103 2.590263 3.150517 0.000000 2.130303 5.344489 4.027964 2.189439 2.823610 1.114805 4.258095 2.700379 5.145022 6.406746 7.590028 2.524343 3.092999 3.153364 2.599368 1.802289 0.000000 5.942228 9.188517 8.304574 3.533356 2.202747 4.754222 1.105360 7.181895 9.166154 10.298204 11.313809 3.826524 3.824369 2.525525 2.527641 4.943129 4.950860 0.000000 5.140386 8.187989 7.433421 2.830899 2.197351 4.254153 1.106107 6.504901 8.147907 9.164996 10.092457 3.167323 2.619302 2.546031 3.106759 4.467752 4.818341 1.787398 0.000000 5.149910 8.672480 7.457405 2.834929 2.198048 4.259036 1.106244 6.516183 8.419210 9.388067 10.473740 2.623969 3.172389 3.106942 2.545322 4.817605 4.475348 1.787486 1.785611 0.000000 2.115977 3.719095 2.112233 4.089664 5.160507 2.697235 6.537323 1.112289 3.295409 4.489647 5.704079 4.237165 4.596934 5.374831 5.072045 3.066960 2.476985 7.340070 6.907066 6.675409 0.000000 2.139572 2.375332 2.066530 4.115857 5.180914 2.720951 6.558837 1.107661 2.539902 4.019403 4.976486 4.629606 4.259221 5.082960 5.397938 2.496269 3.085264 7.357999 6.691514 6.937401 1.819663 0.000000 2.691144 3.237178 1.021431 5.003423 6.448088 4.080844 7.523426 2.120729 2.095332 2.553757 3.908361 4.860331 5.109177 6.816499 6.633974 4.615403 4.325798 8.516616 7.639944 7.480216 2.498424 2.984901 0.000000 4.641230 3.389620 2.604861 6.899716 8.403287 6.094095 9.366660 4.044144 2.237076 1.099160 2.139421 6.786826 6.736148 8.694973 8.736140 6.460645 6.506079 10.405915 9.294073 9.336571 4.589644 4.528135 2.275539 0.000000 6.580256 3.997405 4.579293 8.761421 10.228975 7.966475 11.161807 5.923215 3.498806 2.147879 1.094905 8.820873 8.385559 10.343884 10.701327 8.080606 8.529786 12.189301 10.916334 11.261040 6.619907 6.023717 4.616820 2.499928 0.000000 5.896156 2.591335 4.064001 8.026533 9.376959 7.114755 10.410835 5.136822 2.692655 2.124126 1.096382 8.313452 7.623228 9.309040 9.883303 6.990608 7.739776 11.367526 10.149052 10.684199 5.941340 4.912019 4.514839 3.107707 1.882488 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3980189 0.2895721 0.2860211</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 134 134 134 134 134 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4123 LenP2D= 13739.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 140 RedAO= T EigKep= 3.05D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 134 134 134 134 134 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-518.054570927750</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.005453379342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.049117548408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.234925906838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229472527496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.281811866346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046885959508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.340392522201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058580655856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.343092090618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002699568417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.343377958961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000285868343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.343398002465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020043504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.343399092917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001090451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.343364314480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000034778436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.343364316182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.343364407264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.343364438089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.343364441652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.343364442019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.343364442043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.343364442043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-518.343364442</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">5.165231621774e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.398621640887e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.695132315793e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=50194007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79082 IEndB=       79082 NGot=   939524096 MDV=   890731630</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731630 LenY=   890711589</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.92984472e-01 -1.18818059e+00 8.39076709e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005760732 0.018513241 0.018998132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014790459 0.020741562 -0.048793211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011151619 -0.010745609 -0.009143200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003853544 -0.001764190 -0.001049969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001394483 0.001560459 0.001271881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015675328 0.005424617 -0.001038284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005885506 0.000614297 -0.000571918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020622245 -0.000768417 0.005166004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014410303 -0.016948423 0.044595545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006176157 -0.004116026 -0.000019466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017127595 0.008870426 0.001898378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013559 -0.001696244 0.006600971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002342392 0.005367877 -0.003015742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000704119 -0.001216028 -0.008050492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001834603 -0.008106331 0.000866455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002494838 -0.001172886 -0.012179783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005430489 -0.012323094 0.000853761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007770273 0.000576593 -0.001354555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001268211 0.006898390 -0.001186746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000727589 0.000903297 0.007179375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004156498 -0.012265749 0.000189936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003087735 0.000368837 -0.009379664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001632784 0.001529413 0.003616198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000133015 -0.005091325 0.008189887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007230718 0.002357643 0.003129311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003488073 0.002487667 -0.006772805</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048793211</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010761097</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">-518.354218756833</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.354246213751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027456918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.354245528380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000685371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.354246398502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000870122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.354246426405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.354246444327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.354246444613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.354246444651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.354246444650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-518.354246445</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.157734995251e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.375339900525e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.583550513166e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=50194007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79082 IEndB=       79082 NGot=   939524096 MDV=   890731630</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731630 LenY=   890711589</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="140">-18.760744 -18.732728 -14.031449 -10.004985 -9.977113 -9.940613 -9.922047 -9.914398 -9.894595 -9.889846 -9.882148 -0.950211 -0.930762 -0.841899 -0.721221 -0.713691 -0.661139 -0.625064 -0.562433 -0.553201 -0.526342 -0.519160 -0.464813 -0.445552 -0.439627 -0.429675 -0.398853 -0.385517 -0.373342 -0.369407 -0.362537 -0.351889 -0.344973 -0.327721 -0.312614 -0.301071 -0.292024 -0.280639 -0.272126 -0.247959 -0.227035 -0.209998 -0.202104 -0.079752 0.030144 0.053361 0.064084 0.085248 0.091518 0.106289 0.113876 0.123635 0.131916 0.132375 0.146466 0.153247 0.156812 0.162148 0.176196 0.181717 0.187046 0.191252 0.201789 0.205844 0.211047 0.233441 0.240385 0.247770 0.253340 0.262353 0.269637 0.274948 0.284101 0.288795 0.303578 0.311996 0.320541 0.332895 0.349661 0.352853 0.358924 0.364738 0.373158 0.398616 0.413337 0.421813 0.429038 0.464234 0.473905 0.480777 0.486902 0.508612 0.514981 0.553765 0.579927 0.646804 0.672163 0.758208 0.766814 0.782482 0.794367 0.836372 0.846585 0.869241 0.885253 0.894468 0.916510 0.934941 0.941627 0.986441 0.989781 0.997243 1.010496 1.059930 1.073218 1.082445 1.100109 1.127602 1.131826 1.159740 1.178796 1.184470 1.218102 1.231197 1.317232 1.353363 1.416480 1.684508 1.756578 22.320328 22.475039 22.508456 22.518962 22.580895 22.638088 22.662676 22.669340 31.475850 41.539632 41.555752</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1042.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-21T21:53:07.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N C C C C C C C C H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.271554 -0.272206 -0.384897 -0.368985 -0.346909 -0.250077 -0.684912 -0.235041 0.260890 -0.211651 -0.482969 0.203886 0.212125 0.194476 0.190937 0.191949 0.180070 0.216243 0.213073 0.210584 0.198418 0.244252 0.310348 0.207906 0.222441 0.251602</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">3.38499771e-01 -6.80385908e-01 9.72040380e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8604 -1.7294 2.4707</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1361</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.9395 -65.8655 -68.5525</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.2051 -10.8780 -0.7052</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.5130 -1.4130 -4.1000 -2.2051 -10.8780 -0.7052</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-61.6459 2.8558 11.4534 -8.3598 20.1241 25.7471 -7.6615 -1.1109 -0.9580 1.0196</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4420.1250 -307.1075 -237.9347 -171.5537 -108.8642 -31.5944 -18.9673 -44.1385 -19.1884 -837.6774 -821.0515 -93.2865 -11.4643 -2.2129 -7.0744</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-518.3542464</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.396E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.949E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.0987834,-1.0505382,-3.0482452,-1.6394735,-8.08749,-0.5243119</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H15N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3384998 -0.6803859 0.9720404</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.67027545"
                        y3="-0.38058385"
                        z3="0.34082918">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000053229 0.000074780 0.000052516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004384 -0.000017499 0.000099081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003082 -0.000013407 -0.000000327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000009619 -0.000005949 -0.000014501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003259 -0.000001903 0.000000026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000024517 -0.000027631 -0.000026595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002079 0.000000420 0.000003019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000104225 -0.000097790 -0.000062001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000020348 0.000032731 -0.000118476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000008174 -0.000007686 0.000021248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001515 -0.000024930 -0.000019404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001588 0.000002343 -0.000001709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000291 -0.000002798 0.000003447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001727 0.000001145 0.000005802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001294 0.000004712 -0.000001347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000342 0.000003077 0.000011406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002082 0.000014266 0.000005969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001409 0.000001142 0.000001095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002769 -0.000005056 0.000001015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001302 -0.000001649 -0.000005732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006759 0.000023801 0.000008051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007302 0.000015419 0.000017691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006020 0.000001590 0.000000186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006055 0.000010051 0.000000038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000007426 0.000006108 0.000007064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001926 0.000014710 0.000012439</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.59882045"
                        y3="0.14239245"
                        z3="-1.43609557"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.6424156"
                        y3="-0.8537918"
                        z3="0.45012602"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.00853414"
                        y3="0.26422057"
                        z3="0.32286163"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.41516454"
                        y3="0.06875802"
                        z3="-0.28979188"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.96292858"
                        y3="-0.65991681"
                        z3="-0.30768345"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.46826641"
                        y3="1.00382365"
                        z3="0.34306974"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.409833"
                        y3="-1.22024977"
                        z3="-0.20599368"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.64753292"
                        y3="-0.12764846"
                        z3="-0.19793896"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.78483525"
                        y3="0.27093879"
                        z3="0.69292758"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.84319297"
                        y3="0.96838886"
                        z3="0.20890895"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.04219328"
                        y3="0.07584995"
                        z3="1.41348035"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.68058903"
                        y3="1.31284082"
                        z3="0.18840183"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.36976549"
                        y3="0.25038391"
                        z3="-1.38298954"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.73275207"
                        y3="-0.98627574"
                        z3="-0.16040295"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.88302823"
                        y3="-0.47433667"
                        z3="-1.40247725"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.24176922"
                        y3="-1.72905231"
                        z3="-0.15940146"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.46555656"
                        y3="0.85321766"
                        z3="-0.10920425"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.18949855"
                        y3="2.06509577"
                        z3="0.20355729"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.55803042"
                        y3="0.82116081"
                        z3="1.43043035"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.166937"
                        y3="-2.289858"
                        z3="-0.02125826"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.54518606"
                        y3="-1.04238525"
                        z3="-1.29087002"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.70001619"
                        y3="-0.98810649"
                        z3="1.46104826"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.73552128"
                        y3="-0.01377973"
                        z3="1.75342586"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.67889614"
                        y3="1.27189037"
                        z3="0.84789613"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.87096507"
                        y3="1.24302326"
                        z3="-0.85215591"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H15NO2/c1-3-5-6-11-7-9-8(10)4-2/h4,9H,2-3,5-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,5,10,4,6,8,9,3,2,1/CRV:2.3,4.3,8.3,10.1/rA:26OO1NCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s1s3;s2s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s3;s10;s11;s11;/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">000015817</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H15NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.67028"
                        y3="-0.38058"
                        z3="0.34083"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.59882"
                        y3="0.14239"
                        z3="-1.4361"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.64242"
                        y3="-0.85379"
                        z3="0.45013"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.00853"
                        y3="0.26422"
                        z3="0.32286"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.41517"
                        y3="0.06876"
                        z3="-0.28979"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.96293"
                        y3="-0.65992"
                        z3="-0.30768"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.46827"
                        y3="1.00382"
                        z3="0.34307"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.40983"
                        y3="-1.22025"
                        z3="-0.20599"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.64753"
                        y3="-0.12765"
                        z3="-0.19794"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.78484"
                        y3="0.27094"
                        z3="0.69293"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.84319"
                        y3="0.96839"
                        z3="0.20891"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.04219"
                        y3="0.07585"
                        z3="1.41348"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.68059"
                        y3="1.31284"
                        z3="0.1884"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.36977"
                        y3="0.25038"
                        z3="-1.38299"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.73275"
                        y3="-0.98628"
                        z3="-0.1604"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.88303"
                        y3="-0.47434"
                        z3="-1.40248"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.24177"
                        y3="-1.72905"
                        z3="-0.1594"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.46556"
                        y3="0.85322"
                        z3="-0.1092"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.1895"
                        y3="2.0651"
                        z3="0.20356"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.55803"
                        y3="0.82116"
                        z3="1.43043"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.16694"
                        y3="-2.28986"
                        z3="-0.02126"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.54519"
                        y3="-1.04239"
                        z3="-1.29087"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.70002"
                        y3="-0.98811"
                        z3="1.46105"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.73552"
                        y3="-0.01378"
                        z3="1.75343"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.6789"
                        y3="1.27189"
                        z3="0.8479"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.87096"
                        y3="1.24302"
                        z3="-0.85216"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <formula concise="C 8 H 15 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</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/C8H15NO2/c1-3-5-6-11-7-9-8(10)4-2/h4,9H,2-3,5-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,5,10,4,6,8,9,3,2,1/CRV:2.3,4.3,8.3,10.1/rA:26OO1NCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s1s3;s2s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s3;s10;s11;s11;/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-20538.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=000015817-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">000015817</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000125 0.000037 0.085411 0.033779</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">-9.681473e-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">582.8570832397</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.670275"
                                 y3="-0.380584"
                                 z3="0.340829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.59882"
                                 y3="0.142392"
                                 z3="-1.436096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.642416"
                                 y3="-0.853792"
                                 z3="0.450126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.008534"
                                 y3="0.264221"
                                 z3="0.322862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.415165"
                                 y3="0.068758"
                                 z3="-0.289792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.962929"
                                 y3="-0.659917"
                                 z3="-0.307683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.468266"
                                 y3="1.003824"
                                 z3="0.34307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.409833"
                                 y3="-1.22025"
                                 z3="-0.205994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.647533"
                                 y3="-0.127648"
                                 z3="-0.197939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.784835"
                                 y3="0.270939"
                                 z3="0.692928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.843193"
                                 y3="0.968389"
                                 z3="0.208909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.042193"
                                 y3="0.07585"
                                 z3="1.41348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.680589"
                                 y3="1.312841"
                                 z3="0.188402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.369765"
                                 y3="0.250384"
                                 z3="-1.38299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.732752"
                                 y3="-0.986276"
                                 z3="-0.160403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.883028"
                                 y3="-0.474337"
                                 z3="-1.402477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.241769"
                                 y3="-1.729052"
                                 z3="-0.159401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="6.465557"
                                 y3="0.853218"
                                 z3="-0.109204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.189499"
                                 y3="2.065096"
                                 z3="0.203557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.55803"
                                 y3="0.821161"
                                 z3="1.43043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.166937"
                                 y3="-2.289858"
                                 z3="-0.021258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.545186"
                                 y3="-1.042385"
                                 z3="-1.29087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.700016"
                                 y3="-0.988106"
                                 z3="1.461048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.735521"
                                 y3="-0.01378"
                                 z3="1.753426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.678896"
                                 y3="1.27189"
                                 z3="0.847896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.870965"
                                 y3="1.243023"
                                 z3="-0.852156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO2/c1-3-5-6-11-7-9-8(10)4-2/h4,9H,2-3,5-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,5,10,4,6,8,9,3,2,1/CRV:2.3,4.3,8.3,10.1/rA:26OO1NCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s1s3;s2s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s3;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.757386 0.000000 2.363136 2.337718 0.000000 2.425603 5.878026 4.785132 0.000000 3.824107 7.107420 6.171942 1.546661 0.000000 1.472939 4.767239 3.689224 1.531309 2.558271 0.000000 4.993727 8.305743 7.350102 2.568599 1.543983 3.934323 0.000000 1.473325 2.856853 1.443622 3.764117 4.994914 2.440146 6.308726 0.000000 3.370771 1.268198 1.399119 5.693495 7.066025 4.642382 8.212132 2.490210 0.000000 4.516244 2.440471 2.431858 6.803444 8.261151 5.908004 9.288670 3.797676 1.498657 0.000000 5.677628 2.902675 3.691003 7.884063 9.315322 7.017232 10.312393 4.961549 2.487518 1.356773 0.000000 2.642897 6.320248 4.872150 1.107278 2.187747 2.160686 2.809403 4.027289 5.917015 6.867719 8.026639 0.000000 2.632923 5.646335 4.842641 1.106902 2.187502 2.157061 2.809013 4.015321 5.532915 6.568243 7.531691 1.778123 0.000000 4.129879 6.969624 6.381680 2.182446 1.109113 2.788869 2.180289 5.137377 7.126691 8.414711 9.377007 3.100509 2.539961 0.000000 4.137852 7.526834 6.405706 2.184082 1.109369 2.792870 2.180588 5.148107 7.430159 8.652055 9.780380 2.542284 3.101448 1.776459 0.000000 2.125718 4.524207 4.000610 2.188384 2.818641 1.113283 4.252743 2.691685 4.700754 6.088582 7.065414 3.094509 2.522103 2.590263 3.150517 0.000000 2.130303 5.344488 4.027964 2.189439 2.823610 1.114804 4.258095 2.700378 5.145022 6.406745 7.590028 2.524342 3.092999 3.153364 2.599368 1.802288 0.000000 5.942229 9.188517 8.304575 3.533356 2.202748 4.754222 1.105361 7.181896 9.166154 10.298204 11.313810 3.826524 3.824370 2.525526 2.527642 4.943130 4.950861 0.000000 5.140387 8.187989 7.433422 2.830900 2.197351 4.254153 1.106107 6.504902 8.147907 9.164996 10.092458 3.167323 2.619303 2.546031 3.106760 4.467753 4.818341 1.787398 0.000000 5.149910 8.672479 7.457405 2.834928 2.198048 4.259035 1.106244 6.516182 8.419209 9.388066 10.473740 2.623969 3.172389 3.106943 2.545322 4.817605 4.475348 1.787486 1.785611 0.000000 2.115977 3.719094 2.112233 4.089664 5.160508 2.697235 6.537323 1.112289 3.295410 4.489647 5.704079 4.237164 4.596934 5.374831 5.072045 3.066959 2.476984 7.340071 6.907067 6.675409 0.000000 2.139572 2.375332 2.066530 4.115857 5.180915 2.720952 6.558836 1.107661 2.539903 4.019403 4.976486 4.629605 4.259221 5.082960 5.397938 2.496269 3.085264 7.358000 6.691514 6.937400 1.819664 0.000000 2.691143 3.237177 1.021431 5.003422 6.448088 4.080843 7.523425 2.120729 2.095332 2.553757 3.908361 4.860330 5.109177 6.816498 6.633974 4.615402 4.325798 8.516616 7.639944 7.480215 2.498424 2.984901 0.000000 4.641230 3.389621 2.604861 6.899716 8.403287 6.094095 9.366660 4.044144 2.237076 1.099160 2.139422 6.786826 6.736148 8.694973 8.736140 6.460645 6.506079 10.405915 9.294073 9.336570 4.589643 4.528135 2.275539 0.000000 6.580255 3.997406 4.579292 8.761421 10.228975 7.966475 11.161807 5.923215 3.498805 2.147879 1.094905 8.820872 8.385559 10.343883 10.701327 8.080605 8.529785 12.189301 10.916334 11.261039 6.619907 6.023717 4.616820 2.499928 0.000000 5.896156 2.591335 4.064001 8.026533 9.376959 7.114755 10.410835 5.136822 2.692655 2.124126 1.096382 8.313451 7.623228 9.309039 9.883303 6.990608 7.739775 11.367526 10.149053 10.684199 5.941340 4.912018 4.514839 3.107707 1.882488 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H15NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.534054"
                                 y3="-0.203247"
                                 z3="-0.435849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.74333"
                                 y3="-0.267549"
                                 z3="1.400607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.784317"
                                 y3="-0.570035"
                                 z3="-0.709777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.881401"
                                 y3="0.35562"
                                 z3="-0.1885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.279176"
                                 y3="-0.062942"
                                 z3="0.324521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.816284"
                                 y3="-0.71092"
                                 z3="0.08155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.351972"
                                 y3="1.014525"
                                 z3="0.056084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.563519"
                                 y3="-1.161081"
                                 z3="-0.215447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.7845"
                                 y3="-0.094092"
                                 z3="0.145001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.90736"
                                 y3="0.606264"
                                 z3="-0.558318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.959671"
                                 y3="1.112645"
                                 z3="0.132372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.92243"
                                 y3="0.553548"
                                 z3="-1.277172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.567892"
                                 y3="1.299388"
                                 z3="0.297549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.226283"
                                 y3="-0.267888"
                                 z3="1.413249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.582186"
                                 y3="-1.014299"
                                 z3="-0.159014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.728939"
                                 y3="-0.91211"
                                 z3="1.173013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.080519"
                                 y3="-1.668345"
                                 z3="-0.424717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-6.342638"
                                 y3="0.700318"
                                 z3="0.432485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.087775"
                                 y3="1.967585"
                                 z3="0.551412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.449153"
                                 y3="1.215725"
                                 z3="-1.027359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.334889"
                                 y3="-2.105785"
                                 z3="-0.756234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.70633"
                                 y3="-1.365145"
                                 z3="0.863847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.83447"
                                 y3="-0.347217"
                                 z3="-1.705346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.852396"
                                 y3="0.70311"
                                 z3="-1.651822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.78475"
                                 y3="1.631859"
                                 z3="-0.366104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.993252"
                                 y3="1.005765"
                                 z3="1.223015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO2/c1-3-5-6-11-7-9-8(10)4-2/h4,9H,2-3,5-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,5,10,4,6,8,9,3,2,1/CRV:2.3,4.3,8.3,10.1/rA:26OO1NCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s1s3;s2s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s3;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3980177 0.2895721 0.2860211</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4123 LenP2D= 13739.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 140 RedAO= T EigKep= 3.05D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 134 134 134 134 134 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-518.079581868565</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.991363637792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.088218230773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.235692066960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244328429167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.286056350368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050364283408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.349105117868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063048767500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.353727770536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004622652668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.354149790718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000422020182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.354191161272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041370554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.354197562495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006401222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.354247101748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049539254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.354247016360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000085389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.354247218724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000202365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.354247234038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.354247240694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.354247240859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.354247240892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.354247240892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-518.354247241</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">5.157735093630e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.375339844450e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.583550046066e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=50194243.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79318 IEndB=       79318 NGot=   939524096 MDV=   890731394</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731394 LenY=   890711353</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523692 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=50122605.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 5.15D-15 1.23D-09 XBig12= 1.66D+02 8.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 5.15D-15 1.23D-09 XBig12= 5.01D+01 1.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 5.15D-15 1.23D-09 XBig12= 1.02D-01 4.75D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 5.15D-15 1.23D-09 XBig12= 5.41D-05 9.22D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 4 Test12= 5.15D-15 1.23D-09 XBig12= 3.54D-09 5.77D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.15D-15 1.23D-09 XBig12= 2.03D-13 5.73D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 351 with 81 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 105.38 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">146.559 16.420 80.109 6.668 0.854 89.471</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">195.366 35.905 127.016 24.423 4.960 175.890</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">PT702.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-21T21:56:10.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-18.76074 -18.73273 -14.03145 -10.00499 -9.97711 -9.94062 -9.92205 -9.91440 -9.89460 -9.88985 -9.88215 -0.95021 -0.93076 -0.84190 -0.72122 -0.71369 -0.66114 -0.62507 -0.56243 -0.55320 -0.52634 -0.51916 -0.46481 -0.44555 -0.43963 -0.42968 -0.39885 -0.38552 -0.37334 -0.36941 -0.36254 -0.35189 -0.34497 -0.32772 -0.31261 -0.30107 -0.29202 -0.28064 -0.27213 -0.24796 -0.22704 -0.21000 -0.20210</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.07975 0.03014 0.05337 0.06408 0.08525 0.09152 0.10629 0.11389 0.12364 0.13192 0.13237 0.14647 0.15325 0.15681 0.16215 0.17620 0.18173 0.18705 0.19125 0.20178 0.20585 0.21105 0.23346 0.24039 0.24778 0.25334 0.26236 0.26963 0.27494 0.28410 0.28880 0.30358 0.31200 0.32053 0.33290 0.34967 0.35285 0.35894 0.36478 0.37318 0.39862 0.41329 0.42182 0.42905 0.46426 0.47390 0.48078 0.48689 0.50861 0.51500 0.55374 0.57993 0.64679 0.67217 0.75821 0.76680 0.78247 0.79435 0.83638 0.84658 0.86923 0.88525 0.89447 0.91652 0.93494 0.94162 0.98644 0.98978 0.99724 1.01050 1.05991 1.07322 1.08244 1.10011 1.12760 1.13183 1.15975 1.17880 1.18447 1.21811 1.23119 1.31722 1.35337 1.41649 1.68452 1.75659 22.32033 22.47504 22.50846 22.51896 22.58090 22.63809 22.66267 22.66934 31.47585 41.53963 41.55575</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.271558 -0.272186 -0.384989 -0.368939 -0.346909 -0.250277 -0.684936 -0.234770 0.260870 -0.211628 -0.482966 0.203890 0.212122 0.194482 0.190937 0.191985 0.180099 0.216249 0.213081 0.210592 0.198399 0.244202 0.310346 0.207854 0.222441 0.251609</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.271558 -0.272186 -0.074642 0.047073 0.038510 0.121806 -0.045014 0.207831 0.260870 -0.003774 -0.008916</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">-3.37378699e-01 -3.10048982e-01 -1.14559714e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.46558526e+02 1.64196325e+01 8.01090024e+01 6.66827851e+00 8.54326759e-01 8.94712832e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.4083 -0.0010 -0.0009 -0.0009 4.3277 6.4082 18.8696 41.3295 48.4862</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">16.1004 41.1461 48.4587 71.8317 100.0048 116.4199 129.7342 146.0638 218.9691 233.7192 248.9171 271.9255 331.3790 418.5243 438.3409 505.7708 556.6914 602.4722 644.0411 742.3594 785.5140 809.8805 845.1029 888.4900 929.2993 937.8076 983.3041 995.8203 1001.7602 1044.8584 1047.2551 1077.4643 1084.7429 1104.9846 1126.9166 1149.9636 1211.2944 1214.3269 1234.0251 1271.7565 1275.4687 1283.9582 1309.7098 1341.7282 1357.7047 1389.7706 1402.6777 1410.7287 1464.0387 1470.4255 1474.7693 1477.6648 1483.6821 1489.1030 1494.7360 1608.7169 1651.8423 2908.7331 2937.1269 2959.7177 2966.1839 2975.0071 2992.5241 3010.1283 3024.8356 3056.0800 3073.5946 3074.6738 3095.7073 3112.2245 3218.5854 3554.6604</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">3.9720 1.8164 4.8369 3.4332 3.1956 1.8608 3.5504 2.9998 2.6806 1.1200 3.6994 3.3738 3.8381 3.3832 2.6845 2.1434 1.7222 2.0473 2.9973 1.0728 3.6935 1.1346 2.9987 2.3663 3.1337 1.1516 1.2629 1.1760 7.2925 2.6259 1.8879 2.2823 2.0946 2.7773 2.7581 1.4848 1.3655 2.0980 1.1141 1.2893 1.1640 1.0822 1.4408 1.3297 1.4106 1.2117 1.2644 1.3077 1.1055 1.0738 1.0816 1.0422 1.1694 1.3136 1.2497 6.7175 4.6789 1.0559 1.0630 1.1042 1.0588 1.0363 1.0593 1.1005 1.0993 1.1038 1.1012 1.0995 1.0661 1.0874 1.1163 1.0773</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0006 0.0018 0.0067 0.0104 0.0188 0.0149 0.0352 0.0377 0.0757 0.0360 0.1350 0.1470 0.2483 0.3492 0.3039 0.3231 0.3145 0.4378 0.7325 0.3483 1.3428 0.4385 1.2618 1.1006 1.5945 0.5968 0.7194 0.6871 4.3118 1.6891 1.2199 1.5611 1.4521 1.9979 2.0637 1.1569 1.1804 1.8227 0.9996 1.2286 1.1157 1.0511 1.4562 1.4104 1.5320 1.3789 1.4657 1.5334 1.3961 1.3679 1.3861 1.3407 1.5166 1.7162 1.6451 10.2428 7.5220 5.2636 5.4030 5.6989 5.4886 5.4041 5.5893 5.8748 5.9263 6.0742 6.1291 6.1243 6.0195 6.2057 6.8134 8.0201</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">1.6414 1.4005 7.7392 1.6314 1.5554 2.5382 6.5029 1.1912 2.6520 0.0713 0.9533 1.0370 15.7356 0.2057 15.7028 5.9517 54.4901 66.4497 9.8683 9.2025 27.6647 0.2229 3.9125 14.7735 44.4017 0.6241 0.6788 87.8072 205.1784 65.3372 55.5439 6.4040 5.4303 0.8206 2.4094 2.6284 1.5088 156.0853 65.9255 1.6420 0.2013 0.1063 26.1798 5.5801 28.3526 7.9537 19.7709 20.4427 11.5578 3.3115 6.9099 12.2689 92.1355 111.5291 101.5565 102.8392 26.1468 53.4769 99.2829 44.6516 39.5982 32.6738 41.6645 6.8235 9.8062 20.8320 98.4496 55.0954 9.3531 14.6072 7.7066 19.0082</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        id="a18"
                        x3="6.465557"
                        y3="0.853218"
                        z3="-0.109204"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.189499"
                        y3="2.065096"
                        z3="0.203557"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.55803"
                        y3="0.821161"
                        z3="1.43043"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.166937"
                        y3="-2.289858"
                        z3="-0.021258"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.545186"
                        y3="-1.042385"
                        z3="-1.29087"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.700016"
                        y3="-0.988106"
                        z3="1.461048"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.735521"
                        y3="-0.01378"
                        z3="1.753426"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.678896"
                        y3="1.27189"
                        z3="0.847896"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.870965"
                        y3="1.243023"
                        z3="-0.852156"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H15NO2/c1-3-5-6-11-7-9-8(10)4-2/h4,9H,2-3,5-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,5,10,4,6,8,9,3,2,1/CRV:2.3,4.3,8.3,10.1/rA:26OO1NCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s1s3;s2s3;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s3;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
