<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000033066</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="0.3052" y3="2.9829" z3="0.2366"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.0239"
                        y3="-1.2507"
                        z3="-0.2464"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.8296"
                        y3="0.1216"
                        z3="-0.0903"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.6805"
                        y3="0.7311"
                        z3="-0.4531"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.2809"
                        y3="-1.4799"
                        z3="-0.0484"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.0278"
                        y3="-1.9041"
                        z3="0.7067"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.3094"
                        y3="0.0344"
                        z3="-0.2110"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.7658"
                        y3="-1.3370"
                        z3="0.0574"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.0154"
                        y3="0.5513"
                        z3="-0.8382"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.9709"
                        y3="1.0809"
                        z3="0.5615"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.3304"
                        y3="1.7631"
                        z3="0.3063"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.5688"
                        y3="0.9680"
                        z3="0.1606"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.5003"
                        y3="-0.4091"
                        z3="0.2644"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.7641"
                        y3="1.6215"
                        z3="-0.0759"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.8842"
                        y3="-0.5188"
                        z3="-0.1118"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.6684"
                        y3="-1.1591"
                        z3="0.1270"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.9322"
                        y3="0.8716"
                        z3="-0.2133"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.9028"
                        y3="-2.6677"
                        z3="-0.1322"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.2949"
                        y3="-1.9567"
                        z3="-1.0360"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-6.1751"
                        y3="-1.8179"
                        z3="0.4866"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.0925"
                        y3="-1.5570"
                        z3="1.7458"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.9678"
                        y3="-2.9978"
                        z3="0.7384"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.1637"
                        y3="0.3236"
                        z3="-0.8336"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.4546"
                        y3="0.5045"
                        z3="0.7700"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.9093"
                        y3="-1.6137"
                        z3="0.6838"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.6072"
                        y3="-1.8052"
                        z3="-0.9225"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.9446"
                        y3="0.2144"
                        z3="-1.8804"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.0591"
                        y3="1.6473"
                        z3="-0.8594"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.2269"
                        y3="0.9227"
                        z3="1.6238"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.5726"
                        y3="-0.9390"
                        z3="0.4530"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.8205"
                        y3="2.7029"
                        z3="-0.1581"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.5599"
                        y3="-2.2346"
                        z3="0.2177"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.8765"
                        y3="1.3758"
                        z3="-0.3994"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.9044"
                        y3="-3.0895"
                        z3="-0.2657"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.2727"
                        y3="-3.0831"
                        z3="-0.9260"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.5621"
                        y3="-2.9633"
                        z3="0.8659"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <formula concise="C 14 H 18 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.16199999999986</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/C14H18N2O2/c1-18-13-7-5-12(6-8-13)14(17)11-15-16-9-3-2-4-10-16/h5-8,11H,2-4,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,5,6,7,13,14,16,17,8,9,10,12,15,11,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:36O1ONN2CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s1s10;s11;s12;s12;s2;s13s15;s14s15;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23524.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=000033066.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000033066</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">11 15 18 4 8 9 10 6 7 19 20 8 21 22 9 23 24 25 26 27 28 11 29 12 13 14 16 30 17 31 16 17 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.222 1.3611 1.4267 1.3504 1.4674 1.4663 1.2866 1.5233 1.5233 1.0968 1.0955 1.5283 1.0974 1.0958 1.5281 1.0959 1.0975 1.0966 1.0975 1.0976 1.0971 1.4913 1.1041 1.4789 1.3827 1.3827 1.3949 1.0849 1.3949 1.086 1.3947 1.3949 1.0848 1.0865 1.095 1.0953 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">15 4 4 8 3 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 11 1 1 10 11 11 13 12 12 16 12 12 17 2 2 16 13 13 15 14 14 15 2 2 2 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">18 8 9 9 10 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 11 29 29 10 12 12 13 14 14 16 30 30 17 31 31 16 17 17 15 32 32 15 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">117.0683 116.0194 114.7618 112.1959 112.3444 110.1905 109.6215 110.0888 109.6221 110.0954 107.1702 111.4289 109.4374 109.7141 109.4859 109.7198 106.9484 111.3612 109.7278 109.444 109.7347 109.5138 106.9561 112.0663 110.0144 109.9038 107.9769 109.8976 106.8275 112.1067 110.0108 109.562 109.9094 108.1881 106.9098 118.0797 126.2922 115.6276 116.6401 123.2505 120.1079 119.1161 119.1218 121.7621 119.1175 122.8109 118.0712 119.1238 121.9035 118.9727 119.9987 119.9972 120.0041 120.0003 116.1727 123.827 119.9922 119.6826 120.3253 107.1688 111.5605 111.5543 106.9637 106.9583 112.2793</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">18 18 15 15 15 8 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 4 4 29 29 1 1 10 10 11 11 14 14 11 11 13 13 12 12 30 30 12 12 31 31 2 2 17 17 2 2 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">15 15 18 18 18 4 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">16 17 34 35 36 10 10 6 25 26 6 25 26 7 27 28 7 27 28 11 29 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 1 12 1 12 13 14 13 14 16 30 16 30 17 31 17 31 15 32 15 32 15 33 15 33 13 32 13 32 14 33 14 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">0.0112 -179.9604 179.9778 63.2068 -63.2611 -90.0082 136.5111 169.7244 49.5859 -67.7727 -55.6429 -175.7814 66.86 -169.0273 68.3504 -48.9029 55.7416 -66.8807 175.866 179.8192 0.077 -53.0756 68.1565 -174.7898 67.6523 -171.1156 -54.0619 -174.6958 -53.4637 63.5899 53.1113 174.8088 -68.1163 -67.6163 54.0812 171.1562 174.7276 -63.5748 53.5001 54.6022 175.9206 -67.9044 -66.6016 54.7168 170.8918 176.313 -62.3685 53.8065 -54.7509 67.929 -175.6719 -176.4444 -53.7645 62.6345 66.436 -170.8841 -54.4851 90.2889 -90.1404 -89.9416 89.6291 179.5347 -0.4719 -0.0065 179.9869 -179.9988 -0.2245 0.008 179.7823 179.9985 -0.0097 -0.0083 179.9836 -0.0027 179.9545 -179.7877 0.1695 0.0033 179.9954 -179.9888 0.0033 -179.9737 0.0726 -0.0021 -179.9559 179.9734 -0.0187 0.0018 -179.9903</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">201</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 10440 NPrTT= 53082 LenC2= 8914 LenP2D= 28639.</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= 216 RedAO= T EigKep= 5.44D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 17 out of a maximum of 201</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="102">0.00266 0.00478 0.00608 0.00664 0.00758 0.01211 0.01336 0.01878 0.01972 0.02136 0.02153 0.02159 0.02176 0.02184 0.02200 0.02227 0.02239 0.02283 0.02345 0.02531 0.02795 0.03746 0.04065 0.04351 0.04488 0.04958 0.05039 0.05334 0.05603 0.05879 0.06071 0.06929 0.07911 0.08015 0.08248 0.08495 0.09238 0.09330 0.09764 0.09993 0.10705 0.12013 0.12480 0.15234 0.15786 0.15978 0.15999 0.16008 0.16029 0.16071 0.16084 0.16352 0.16748 0.21790 0.22062 0.22228 0.22645 0.23689 0.24200 0.24716 0.24888 0.25022 0.28271 0.28745 0.29100 0.29277 0.30319 0.31505 0.32837 0.33196 0.33501 0.33952 0.33967 0.33992 0.34030 0.34085 0.34095 0.34131 0.34147 0.34190 0.34200 0.34209 0.34261 0.34937 0.35180 0.35213 0.35267 0.35378 0.36222 0.38421 0.41450 0.42462 0.43859 0.46034 0.46681 0.47331 0.48394 0.53859 0.56371 0.69156 0.72451 0.89388</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.54804362D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00122701 0.00000092</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000060 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="191">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="191">2.42745 2.64669 2.76927 2.57449 2.80524 2.79845 2.51102 2.91850 2.92020 2.09700 2.08926 2.92134 2.09216 2.09051 2.91154 2.09021 2.09247 2.08515 2.10438 2.10500 2.08232 2.80022 2.08298 2.83539 2.68368 2.69770 2.66652 2.06364 2.64587 2.06897 2.67921 2.68366 2.06806 2.06777 2.07825 2.09242 2.09239 2.05482 2.17054 1.99326 2.05010 2.13098 1.91511 1.91634 1.92263 1.91303 1.92985 1.86634 1.95592 1.90677 1.93556 1.89854 1.89223 1.87263 1.92853 1.93593 1.91241 1.89961 1.90913 1.87735 1.93847 1.90040 1.91337 1.90513 1.92895 1.87622 1.94858 1.90960 1.86327 1.90771 1.95367 1.87912 2.17112 2.16688 1.94505 2.01603 2.08671 2.18044 2.18195 2.03864 2.06258 2.11352 2.07462 2.09504 2.11780 2.05428 2.11111 2.17588 2.01209 2.09521 2.08834 2.08320 2.11165 2.08891 2.12375 2.07053 1.83464 1.94213 1.94216 1.91538 1.91543 1.91273 -0.00143 3.14153 -3.13993 1.07101 -1.06761 -0.12352 -2.86211 2.70983 0.61149 -1.43664 -0.84670 -2.94504 1.29002 -2.63382 1.53529 -0.49348 0.88124 -1.23283 3.02159 -3.10115 0.05948 -0.98204 1.12333 -3.09932 1.12162 -3.05619 -0.99566 -3.11061 -1.00524 1.05529 0.99730 3.10558 -1.10751 -1.10836 0.99992 3.07001 3.12157 -1.05334 1.01675 0.88256 2.97809 -1.24511 -1.22757 0.86796 2.92794 3.02460 -1.16305 0.89693 -0.93265 1.18252 -3.02041 -3.06243 -0.94727 1.13299 1.17412 -2.99390 -0.91364 -3.09308 0.04601 0.03159 -3.11251 -3.09870 0.03616 0.04549 -3.10283 3.13562 -0.00741 0.00084 3.14100 -3.13763 0.00267 -0.00229 3.13801 0.00154 -3.13921 -3.13861 0.00383 0.00133 -3.14064 -3.13893 0.00228 3.14050 -0.00195 -0.00252 3.13821 3.14140 0.00018 0.00111 -3.14012</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="191">0.00001 -0.00002 -0.00001 0.00005 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00005 -0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00002 -0.00004 0.00003 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00011 0.00006 0.00005 0.00007 0.00005 -0.00011 -0.00011 0.00007 0.00005 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="191">0.00015 0.00004 -0.00002 -0.00021 0.00008 0.00012 0.00014 -0.00001 0.00000 -0.00002 -0.00005 -0.00007 -0.00003 -0.00003 -0.00012 -0.00002 -0.00004 0.00004 -0.00003 -0.00012 0.00001 -0.00029 -0.00005 0.00008 -0.00003 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00011 -0.00005 0.00003 0.00045 0.00013 -0.00015 0.00000 0.00010 -0.00003 0.00005 0.00003 0.00005 -0.00011 0.00011 0.00010 -0.00012 -0.00003 0.00003 0.00002 -0.00002 -0.00004 0.00008 -0.00007 0.00023 -0.00027 0.00001 -0.00003 0.00007 -0.00003 0.00017 -0.00016 -0.00013 0.00007 -0.00006 0.00010 -0.00017 -0.00005 0.00022 0.00015 -0.00015 0.00000 0.00006 -0.00003 -0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00006 0.00005 -0.00010 0.00008 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00001 0.00005 -0.00007 -0.00001 0.00019 0.00024 0.00018 0.00124 -0.00007 0.00024 0.00030 0.00049 0.00150 0.00156 0.00175 -0.00030 -0.00040 -0.00036 -0.00140 -0.00150 -0.00146 -0.00002 0.00016 -0.00037 -0.00028 -0.00032 -0.00050 -0.00041 -0.00045 -0.00041 -0.00032 -0.00036 0.00050 0.00048 0.00040 0.00062 0.00060 0.00051 0.00057 0.00055 0.00047 -0.00059 -0.00079 -0.00081 -0.00055 -0.00076 -0.00077 -0.00050 -0.00071 -0.00072 0.00037 0.00033 0.00045 0.00035 0.00031 0.00044 0.00041 0.00037 0.00050 -0.00080 -0.00050 -0.00097 -0.00066 -0.00037 -0.00063 -0.00069 -0.00094 -0.00032 -0.00028 -0.00006 -0.00002 0.00031 0.00026 0.00008 0.00002 -0.00001 0.00008 -0.00005 0.00004 -0.00003 -0.00007 0.00003 -0.00002 0.00012 0.00003 0.00006 -0.00002 -0.00010 -0.00005 -0.00004 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="191">-0.00006 -0.00003 -0.00001 0.00002 -0.00001 -0.00008 -0.00001 -0.00003 -0.00009 0.00001 0.00003 -0.00003 0.00000 0.00003 0.00001 0.00001 0.00005 0.00004 -0.00005 0.00000 0.00001 0.00011 -0.00001 0.00000 -0.00006 -0.00009 0.00009 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00005 -0.00006 -0.00016 0.00033 -0.00008 -0.00001 0.00008 -0.00006 0.00005 -0.00003 -0.00002 0.00016 0.00001 -0.00009 -0.00006 0.00003 -0.00007 0.00001 -0.00001 -0.00004 -0.00001 0.00005 0.00000 0.00010 -0.00011 0.00007 -0.00014 0.00007 0.00001 -0.00001 0.00006 -0.00001 0.00006 0.00002 -0.00013 -0.00019 0.00011 0.00010 0.00001 0.00007 -0.00008 -0.00018 0.00007 0.00011 -0.00004 0.00009 -0.00004 -0.00008 0.00007 0.00001 0.00003 -0.00004 0.00001 -0.00003 -0.00008 0.00012 0.00004 -0.00005 0.00001 0.00004 -0.00003 -0.00001 -0.00004 -0.00008 0.00011 -0.00024 -0.00056 0.00017 0.00021 0.00010 0.00014 -0.00020 0.00057 0.00076 0.00077 0.00082 0.00101 0.00102 -0.00029 -0.00040 -0.00028 -0.00052 -0.00063 -0.00051 0.00041 -0.00040 0.00011 0.00015 0.00002 0.00021 0.00024 0.00012 0.00019 0.00023 0.00010 0.00019 0.00018 0.00015 0.00007 0.00006 0.00003 0.00008 0.00007 0.00004 -0.00065 -0.00081 -0.00085 -0.00072 -0.00089 -0.00093 -0.00063 -0.00080 -0.00083 0.00004 0.00014 0.00004 0.00004 0.00015 0.00005 0.00002 0.00013 0.00002 0.00002 0.00013 0.00073 0.00084 0.00143 0.00145 0.00132 0.00134 -0.00003 -0.00038 -0.00005 -0.00040 0.00004 0.00011 0.00006 0.00012 -0.00008 -0.00022 0.00028 0.00014 0.00005 0.00011 -0.00001 0.00004 -0.00014 0.00001 0.00019 0.00034 0.00012 0.00007 -0.00018 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="191">0.00009 0.00001 -0.00002 -0.00020 0.00007 0.00003 0.00013 -0.00005 -0.00009 -0.00001 -0.00003 -0.00009 -0.00002 0.00000 -0.00011 -0.00001 0.00001 0.00008 -0.00008 -0.00012 0.00002 -0.00018 -0.00006 0.00008 -0.00009 -0.00006 0.00006 -0.00002 0.00001 -0.00002 -0.00007 -0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00004 -0.00007 -0.00011 -0.00014 0.00078 0.00005 -0.00016 0.00008 0.00004 0.00002 0.00003 0.00001 0.00021 -0.00010 0.00002 0.00004 -0.00009 -0.00010 0.00004 0.00001 -0.00006 -0.00005 0.00012 -0.00007 0.00033 -0.00038 0.00008 -0.00017 0.00014 -0.00002 0.00016 -0.00010 -0.00013 0.00013 -0.00004 -0.00003 -0.00036 0.00006 0.00031 0.00016 -0.00007 -0.00008 -0.00012 0.00004 0.00009 -0.00004 0.00011 -0.00008 -0.00007 0.00001 0.00006 -0.00007 0.00004 0.00003 -0.00003 -0.00009 0.00012 0.00002 -0.00004 0.00003 0.00001 -0.00004 -0.00001 -0.00007 -0.00007 0.00016 -0.00031 -0.00057 0.00036 0.00045 0.00027 0.00139 -0.00026 0.00081 0.00106 0.00127 0.00232 0.00256 0.00277 -0.00060 -0.00080 -0.00064 -0.00193 -0.00213 -0.00197 0.00038 -0.00024 -0.00026 -0.00014 -0.00031 -0.00029 -0.00017 -0.00034 -0.00021 -0.00009 -0.00026 0.00069 0.00066 0.00055 0.00068 0.00066 0.00054 0.00065 0.00062 0.00051 -0.00124 -0.00161 -0.00166 -0.00128 -0.00165 -0.00170 -0.00113 -0.00151 -0.00156 0.00040 0.00047 0.00049 0.00039 0.00046 0.00048 0.00044 0.00050 0.00052 -0.00078 -0.00037 -0.00023 0.00018 0.00106 0.00082 0.00063 0.00039 -0.00034 -0.00066 -0.00011 -0.00042 0.00036 0.00037 0.00014 0.00015 -0.00009 -0.00015 0.00023 0.00017 0.00002 0.00004 0.00002 0.00003 -0.00002 0.00004 0.00026 0.00031 0.00002 0.00001 -0.00022 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="191">2.42754 2.64670 2.76924 2.57429 2.80531 2.79848 2.51115 2.91845 2.92011 2.09699 2.08923 2.92125 2.09214 2.09050 2.91144 2.09020 2.09248 2.08524 2.10429 2.10488 2.08235 2.80004 2.08292 2.83547 2.68360 2.69764 2.66658 2.06362 2.64587 2.06895 2.67914 2.68362 2.06806 2.06776 2.07827 2.09238 2.09235 2.05476 2.17043 1.99312 2.05088 2.13103 1.91494 1.91642 1.92267 1.91305 1.92988 1.86635 1.95612 1.90667 1.93558 1.89858 1.89214 1.87253 1.92857 1.93594 1.91235 1.89956 1.90926 1.87728 1.93880 1.90002 1.91345 1.90496 1.92909 1.87620 1.94874 1.90950 1.86314 1.90785 1.95363 1.87909 2.17076 2.16694 1.94536 2.01619 2.08664 2.18036 2.18182 2.03867 2.06267 2.11348 2.07474 2.09496 2.11773 2.05428 2.11117 2.17580 2.01213 2.09525 2.08831 2.08311 2.11177 2.08893 2.12370 2.07055 1.83465 1.94209 1.94215 1.91531 1.91536 1.91289 -0.00174 3.14096 -3.13957 1.07146 -1.06734 -0.12213 -2.86237 2.71064 0.61255 -1.43537 -0.84438 -2.94247 1.29279 -2.63442 1.53449 -0.49412 0.87931 -1.23496 3.01962 -3.10076 0.05924 -0.98230 1.12320 -3.09963 1.12133 -3.05636 -0.99600 -3.11082 -1.00533 1.05503 0.99799 3.10625 -1.10696 -1.10768 1.00058 3.07055 3.12221 -1.05272 1.01726 0.88132 2.97648 -1.24677 -1.22885 0.86631 2.92625 3.02347 -1.16456 0.89538 -0.93224 1.18299 -3.01991 -3.06204 -0.94681 1.13348 1.17455 -2.99340 -0.91312 -3.09386 0.04564 0.03136 -3.11233 -3.09764 0.03699 0.04612 -3.10243 3.13527 -0.00807 0.00073 3.14058 -3.13727 0.00304 -0.00215 3.13816 0.00145 -3.13936 -3.13838 0.00400 0.00135 -3.14061 -3.13891 0.00231 3.14048 -0.00191 -0.00227 3.13853 3.14142 0.00019 0.00088 -3.14035</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">0.000114 0.000022 0.006081 0.001227</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">-2.752027e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">11 15 18 4 8 9 10 6 7 19 20 8 21 22 9 23 24 25 26 27 28 11 29 12 13 14 16 30 17 31 16 17 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2846 1.4006 1.4654 1.3624 1.4845 1.4809 1.3288 1.5444 1.5453 1.1097 1.1056 1.5459 1.1071 1.1062 1.5407 1.1061 1.1073 1.1034 1.1136 1.1139 1.1019 1.4818 1.1023 1.5004 1.4201 1.4276 1.4111 1.092 1.4001 1.0948 1.4178 1.4201 1.0944 1.0942 1.0998 1.1073 1.1072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">15 4 4 8 3 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 11 1 1 10 11 11 13 12 12 16 12 12 17 2 2 16 13 13 15 14 14 15 2 2 2 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">18 8 9 9 10 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 11 29 29 10 12 12 13 14 14 16 30 30 17 31 31 16 17 17 15 32 32 15 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">117.7327 124.363 114.2054 117.4622 122.0962 109.7276 109.7981 110.1588 109.6085 110.5723 106.9336 112.0658 109.2497 110.8995 108.7781 108.4166 107.2936 110.4964 110.9206 109.5729 108.8397 109.3853 107.5644 111.0663 108.8848 109.628 109.1559 110.5204 107.4995 111.6457 109.412 106.7576 109.3038 111.937 107.6657 124.3961 124.1532 111.4431 115.5102 119.5598 124.9298 125.0165 116.8052 118.1772 121.0958 118.8671 120.037 121.3412 117.7013 120.9574 124.6685 115.2845 120.047 119.6529 119.3584 120.9887 119.6858 121.6817 118.6325 105.1171 111.2758 111.2774 109.7432 109.7458 109.5915</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">18 18 15 15 15 8 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 4 4 29 29 1 1 10 10 11 11 14 14 11 11 13 13 12 12 30 30 12 12 31 31 2 2 17 17 2 2 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">15 15 18 18 18 4 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">16 17 34 35 36 10 10 6 25 26 6 25 26 7 27 28 7 27 28 11 29 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 1 12 1 12 13 14 13 14 16 30 16 30 17 31 17 31 15 32 15 32 15 33 15 33 13 32 13 32 14 33 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-0.0818 179.9966 -179.9046 61.3644 -61.1697 -7.0771 -163.9869 155.2617 35.0356 -82.3133 -48.5121 -168.7382 73.9129 -150.907 87.9658 -28.2742 50.4913 -70.6359 173.1241 -177.6826 3.408 -56.2665 64.3622 -177.5779 64.2643 -175.107 -57.0471 -178.2249 -57.5962 60.4636 57.1413 177.9369 -63.4555 -63.5043 57.2912 175.8988 178.8525 -60.3519 58.2557 50.567 170.6321 -71.3395 -70.3347 49.7304 167.7589 173.2968 -66.638 51.3904 -53.4367 67.7534 -173.0565 -175.4645 -54.2745 64.9157 67.2721 -171.5379 -52.3477 -177.2203 2.636 1.8101 -178.3336 -177.5425 2.0719 2.6066 -177.7789 179.6575 -0.4245 0.0479 179.966 -179.7729 0.1532 -0.1312 179.795 0.0881 -179.8637 -179.829 0.2193 0.0763 -179.9455 -179.8475 0.1307 179.9373 -0.1118 -0.1447 179.8063 179.989 0.0101 0.0635</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.3052" y3="2.9829" z3="0.2366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.0239"
                                 y3="-1.2507"
                                 z3="-0.2464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.8296"
                                 y3="0.1216"
                                 z3="-0.0903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.6805"
                                 y3="0.7311"
                                 z3="-0.4531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.2809"
                                 y3="-1.4799"
                                 z3="-0.0484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.0278"
                                 y3="-1.9041"
                                 z3="0.7067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.3094"
                                 y3="0.0344"
                                 z3="-0.2110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.7658"
                                 y3="-1.3370"
                                 z3="0.0574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.0154"
                                 y3="0.5513"
                                 z3="-0.8382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.9709"
                                 y3="1.0809"
                                 z3="0.5615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.3304"
                                 y3="1.7631"
                                 z3="0.3063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.5688"
                                 y3="0.9680"
                                 z3="0.1606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.5003"
                                 y3="-0.4091"
                                 z3="0.2644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.7641"
                                 y3="1.6215"
                                 z3="-0.0759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.8842"
                                 y3="-0.5188"
                                 z3="-0.1118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.6684"
                                 y3="-1.1591"
                                 z3="0.1270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.9322"
                                 y3="0.8716"
                                 z3="-0.2133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.9028"
                                 y3="-2.6677"
                                 z3="-0.1322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.2949"
                                 y3="-1.9567"
                                 z3="-1.0360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.1751"
                                 y3="-1.8179"
                                 z3="0.4866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.0925"
                                 y3="-1.5570"
                                 z3="1.7458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.9678"
                                 y3="-2.9978"
                                 z3="0.7384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.1637"
                                 y3="0.3236"
                                 z3="-0.8336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.4546"
                                 y3="0.5045"
                                 z3="0.7700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.9093"
                                 y3="-1.6137"
                                 z3="0.6838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.6072"
                                 y3="-1.8052"
                                 z3="-0.9225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.9446"
                                 y3="0.2144"
                                 z3="-1.8804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.0591"
                                 y3="1.6473"
                                 z3="-0.8594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.2269"
                                 y3="0.9227"
                                 z3="1.6238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.5726"
                                 y3="-0.9390"
                                 z3="0.4530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.8205"
                                 y3="2.7029"
                                 z3="-0.1581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.5599"
                                 y3="-2.2346"
                                 z3="0.2177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.8765"
                                 y3="1.3758"
                                 z3="-0.3994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.9044"
                                 y3="-3.0895"
                                 z3="-0.2657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.2727"
                                 y3="-3.0831"
                                 z3="-0.9260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.5621"
                                 y3="-2.9633"
                                 z3="0.8659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.16199999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18N2O2/c1-18-13-7-5-12(6-8-13)14(17)11-15-16-9-3-2-4-10-16/h5-8,11H,2-4,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,5,6,7,13,14,16,17,8,9,10,12,15,11,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:36O1ONN2CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s1s10;s11;s12;s12;s2;s13s15;s14s15;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.357892 0.000000 4.256862 7.974023 0.000000 3.080470 6.994229 1.350387 0.000000 7.155580 10.309250 2.928383 4.244430 0.000000 6.548179 9.125163 2.484824 3.714732 1.523280 0.000000 6.357494 10.412964 2.484267 3.703096 1.523271 2.498490 0.000000 5.303272 7.796100 1.467447 2.390716 2.521377 1.528344 2.902185 0.000000 5.073013 9.236145 1.466328 2.373265 2.520129 2.901010 1.528071 2.435011 0.000000 2.313352 6.482799 2.190860 1.286587 5.050324 4.275038 4.529294 3.053199 3.392435 0.000000 1.222050 5.605124 3.582934 2.384414 6.490728 5.709867 5.921431 4.388511 4.654494 1.491276 0.000000 2.379555 4.126257 4.486119 3.315222 7.276970 6.314199 6.951211 4.910441 5.688104 2.573625 1.478867 0.000000 3.596485 3.658547 4.376698 3.454324 6.872345 5.743740 6.840666 4.370750 5.706228 2.900896 2.467564 1.382704 0.000000 2.827942 3.658593 5.791320 4.548578 8.622150 7.692348 8.229128 6.272981 6.905653 3.827369 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="216">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="216">1.13248 0.85918 0.97634 0.84947 1.33955 1.08686 0.96508 0.42831 0.19319 0.34361 1.13222 0.85945 0.94099 0.88037 1.16072 1.01166 1.29835 0.33640 0.14266 0.46277 1.15918 0.83099 0.82540 0.73289 0.89400 0.94998 1.22810 0.02782 0.10161 0.35982 1.15984 0.83020 0.89953 0.78602 0.86714 0.87267 1.15826 -0.01934 0.18983 0.22555 1.17425 0.81426 0.72552 0.59386 0.89313 0.87725 0.91163 0.15164 0.08875 0.18226 1.17425 0.81422 0.72619 0.60126 0.85930 0.91724 0.90488 0.04668 0.17366 0.17170 1.17424 0.81423 0.72553 0.60443 0.88438 0.87680 0.92140 0.11971 0.09053 0.18088 1.17430 0.81418 0.73561 0.60720 0.92661 0.77895 0.94365 0.14738 0.05512 0.19359 1.17429 0.81419 0.73600 0.59612 0.81663 0.94158 0.89461 0.05615 0.19816 0.15183 1.17444 0.81380 0.77844 0.48217 0.90163 0.76182 0.92615 0.08785 0.20664 0.18894 1.17452 0.81366 0.79519 0.33487 0.94439 0.88074 0.68805 0.11573 0.06919 0.15533 1.17426 0.81382 0.75571 0.40552 0.91620 0.92890 0.81420 -0.08526 -0.28309 0.22148 1.17435 0.81384 0.75278 0.57772 0.94471 0.93947 0.74816 0.14497 0.04271 0.21887 1.17435 0.81398 0.75530 0.54052 0.91966 0.97066 0.74063 0.05113 0.18638 0.20608 1.17441 0.81396 0.78253 0.25749 0.82877 0.92805 0.80649 0.01886 -0.14317 0.17997 1.17425 0.81406 0.74701 0.51060 0.91367 0.94678 0.80730 0.02371 0.16818 0.28223 1.17430 0.81407 0.74832 0.54349 0.95141 0.90748 0.79136 0.15355 0.03034 0.24225 1.17427 0.81430 0.74887 0.68139 0.98954 0.70609 0.97387 0.24017 0.05648 0.18107 0.51817 0.28206 0.51995 0.25970 0.51636 0.27341 0.51786 0.28483 0.51755 0.27935 0.51636 0.27286 0.52237 0.26998 0.51928 0.28405 0.51878 0.28931 0.51868 0.24831 0.50703 0.25034 0.51994 0.24190 0.51363 0.20157 0.51979 0.22630 0.51480 0.22619 0.51579 0.22924 0.51605 0.25589 0.51622 0.25738</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2841 -5.9189 1.1828</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0426</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.7515 -105.5737 -108.3368</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.0933 -0.1234 -0.3595</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.1358 -3.6864 -6.4494 -5.0933 -0.1234 -0.3595</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.7341 -37.7341 4.0316 57.5205 -27.2561 -6.0790 3.7176 8.1764 -3.4113 -1.9937</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7591.3605 -1592.1598 -246.5457 -147.4857 23.9404 -98.3470 -3.6158 -4.2993 15.7842 -1302.5496 -1364.9778 -297.0228 -16.9493 -11.5107 -1.3037</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="0.670853"
                                 y3="1.902768"
                                 z3="2.640047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.094619"
                                 y3="-0.757194"
                                 z3="-1.131733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.73064"
                                 y3="-0.443889"
                                 z3="0.411732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.406232"
                                 y3="-0.181773"
                                 z3="0.59411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.487315"
                                 y3="-1.198367"
                                 z3="-0.183415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.156525"
                                 y3="0.148823"
                                 z3="0.495435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.327512"
                                 y3="-1.610259"
                                 z3="-1.117848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.817311"
                                 y3="0.097493"
                                 z3="1.265955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.005262"
                                 y3="-1.694947"
                                 z3="-0.331523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.978344"
                                 y3="0.70502"
                                 z3="1.486387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.444104"
                                 y3="1.065334"
                                 z3="1.692756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.591983"
                                 y3="0.52605"
                                 z3="0.8910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.470635"
                                 y3="-0.363117"
                                 z3="-0.209667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.899792"
                                 y3="0.954561"
                                 z3="1.270402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.897256"
                                 y3="-0.37618"
                                 z3="-0.513076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.608889"
                                 y3="-0.813999"
                                 z3="-0.911216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.038095"
                                 y3="0.51393"
                                 z3="0.584484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.011544"
                                 y3="-1.675221"
                                 z3="-2.270951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.639442"
                                 y3="-1.980883"
                                 z3="0.588545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.432958"
                                 y3="-1.117241"
                                 z3="-0.750428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.093776"
                                 y3="0.940534"
                                 z3="-0.275915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.955546"
                                 y3="0.44114"
                                 z3="1.202472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.527695"
                                 y3="-2.591815"
                                 z3="-1.586804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.224366"
                                 y3="-0.866108"
                                 z3="-1.931288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.544841"
                                 y3="1.117477"
                                 z3="1.586768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.918206"
                                 y3="-0.52622"
                                 z3="2.182952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.056306"
                                 y3="-2.547096"
                                 z3="0.384053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.142158"
                                 y3="-1.866461"
                                 z3="-0.994743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.637513"
                                 y3="1.253326"
                                 z3="2.179099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.475504"
                                 y3="-0.698556"
                                 z3="-0.509211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.984047"
                                 y3="1.642688"
                                 z3="2.117796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.482288"
                                 y3="-1.497258"
                                 z3="-1.756661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.043131"
                                 y3="0.8381"
                                 z3="0.871057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.052519"
                                 y3="-1.832911"
                                 z3="-2.588728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.429695"
                                 y3="-1.232208"
                                 z3="-3.102344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.559998"
                                 y3="-2.642139"
                                 z3="-1.9757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.16199999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18N2O2/c1-18-13-7-5-12(6-8-13)14(17)11-15-16-9-3-2-4-10-16/h5-8,11H,2-4,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,5,6,7,13,14,16,17,8,9,10,12,15,11,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:36O1ONN2CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s1s10;s11;s12;s12;s2;s13s15;s14s15;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.393077 0.000000 4.694928 7.982175 0.000000 3.584056 6.750608 1.362359 0.000000 7.450639 10.633498 2.919366 4.277061 0.000000 6.452443 10.418949 2.498647 3.766129 1.544403 0.000000 7.172642 9.460680 2.500007 3.674949 1.545304 2.526720 0.000000 5.028993 9.268328 1.484469 2.518465 2.562975 1.545907 2.976448 0.000000 5.940337 8.193155 1.480875 2.388177 2.535570 2.951488 1.540722 2.534601 0.000000 2.342090 6.772998 2.354871 1.328777 5.171261 4.329958 4.833165 2.911600 3.629467 0.000000 1.284551 5.738174 3.741361 2.487176 6.620129 5.800054 6.150335 4.390733 4.859525 1.481815 0.000000 2.408942 4.243422 4.455956 3.094907 7.365083 6.770608 6.606036 5.439183 5.249957 2.644446 1.500422 0.000000 3.727567 3.760154 4.247749 2.992543 7.007954 6.684199 5.999890 5.509265 4.671432 3.164651 2.591033 1.420144 0.000000 2.782660 3.676632 5.864702 4.504494 8.780219 8.133513 8.032183 6.771562 6.667512 3.892153 2.494204 1.427561 2.443228 0.000000 5.054253 1.400566 6.692448 5.421314 9.426285 9.124894 8.338796 7.931196 7.029713 5.379436 4.343721 2.846003 2.445550 2.438565 0.000000 4.873221 2.496139 5.513414 4.334388 8.137933 7.950305 6.985012 6.845944 5.712338 4.574294 3.872836 2.465322 1.411059 2.823453 1.417777 0.000000 4.182408 2.382730 6.838350 5.488606 9.708506 9.202298 8.797358 7.895900 7.438218 5.100452 3.801195 2.465272 2.826966 1.400133 1.420130 2.458281 0.000000 7.467363 1.465433 8.285793 7.185180 10.715001 10.694375 9.410198 9.674756 8.248087 7.460690 6.639512 5.151401 4.302156 4.890443 2.453420 2.891943 3.727398 0.000000 7.688383 10.939691 3.294654 4.599663 1.109683 2.185755 2.184102 2.845820 2.804851 5.453992 6.892624 7.659615 7.335361 9.055400 9.733307 8.464388 9.993940 11.032391 0.000000 8.430890 11.539500 3.938423 5.286857 1.105588 2.187321 2.193391 3.518947 3.501189 6.170639 7.617531 8.354302 7.957884 9.771199 10.359481 9.048359 10.681089 11.558545 1.779998 0.000000 6.531437 10.364270 2.823809 3.951518 2.176770 1.107125 2.793306 2.171968 3.363145 4.483074 5.878721 6.799474 6.692936 8.141769 9.090030 7.925468 9.182230 10.627315 3.095113 2.500602 0.000000 6.936292 11.357406 3.436360 4.631888 2.197250 1.106248 3.498946 2.166604 3.952238 4.992272 6.448684 7.554430 7.601917 8.870469 10.034383 8.910253 10.012996 11.697039 2.518536 2.543677 1.782603 0.000000 8.067989 9.806215 3.440514 4.506464 2.198196 3.498891 1.106094 3.984376 2.167465 5.736855 6.989209 7.301441 6.545500 8.712517 8.777342 7.385653 9.366584 9.607563 2.518206 2.550278 3.810034 4.360921 0.000000 7.247548 9.353856 2.810556 3.845494 2.181857 2.790698 1.107287 3.364013 2.175416 4.968461 6.217619 6.613117 5.970764 8.019929 8.259062 6.909170 8.746535 9.277503 3.097536 2.517018 2.600018 3.811344 1.785705 0.000000 4.415672 9.249049 2.116955 2.692038 3.502840 2.174126 3.920212 1.103416 3.446841 2.601366 3.990694 5.217359 5.529407 6.454450 7.875606 6.916568 7.672664 9.792491 3.870870 4.335627 2.429011 2.533104 4.979598 4.095495 0.000000 5.212330 9.605806 2.134084 2.992169 2.917804 2.199279 3.498279 1.113589 2.919243 3.262506 4.669378 5.756613 5.898377 7.036374 8.268769 7.229085 8.181672 10.044795 2.760586 3.908708 3.095054 2.459244 4.341569 4.139593 1.787897 0.000000 6.227561 8.481683 2.128451 2.891646 2.837410 3.419255 2.179297 2.889763 1.113918 4.013642 5.197618 5.595339 5.061173 6.965796 7.339602 6.064304 7.729204 8.538116 2.652358 3.838399 4.092725 4.243224 2.459931 3.090451 3.887709 2.839516 0.000000 5.944058 7.322580 2.085232 2.429859 3.506377 3.920256 2.203762 3.431328 1.101919 3.758056 4.744136 4.819123 3.991073 6.205667 6.239188 4.866940 6.808506 7.269163 3.840689 4.362566 4.136180 4.969377 2.562705 2.492671 4.187553 3.879219 1.788857 0.000000 2.441885 7.766942 2.683105 2.150625 5.139382 4.054393 5.128945 2.630837 4.106857 1.102266 2.145926 3.552150 4.240244 4.637038 6.366848 5.644094 5.941551 8.519934 5.385667 6.099017 4.250963 4.500985 6.109032 5.298971 2.001803 2.892812 4.436030 4.478951 0.000000 4.089362 4.661244 3.345497 2.241721 5.992593 5.783349 4.926521 4.713085 3.624927 2.840090 2.821516 2.169511 1.092032 3.431762 3.436907 2.173998 3.918973 4.963191 6.343658 6.925340 5.810157 6.751827 5.456888 4.913161 4.884084 5.155786 4.085181 2.907215 3.937218 0.000000 2.385636 4.557783 6.318395 4.992478 9.226655 8.434015 8.631916 7.026503 7.280851 4.120491 2.639187 2.165584 3.425018 1.094849 3.439660 3.918031 2.176271 5.863477 9.478051 10.223694 8.454236 9.066304 9.385166 8.640044 6.571471 7.235297 7.552882 6.948382 4.638338 4.321502 0.000000 5.845727 2.786127 5.743355 4.730457 8.128900 8.132220 6.840631 7.166896 5.673033 5.229089 4.756002 3.449135 2.168620 3.917759 2.192135 1.094371 3.456353 2.587141 8.467372 8.979896 8.095195 9.149367 7.096955 6.738549 7.371679 7.578245 6.029996 4.701312 6.326822 2.494242 5.012230 0.000000 4.835252 2.561012 7.892147 6.535375 10.777264 10.229819 9.887324 8.900106 8.522861 6.054297 4.677379 3.465285 3.920920 2.183333 2.168716 3.439690 1.094216 4.023680 11.051871 11.753859 10.202104 11.010827 10.459737 9.830766 8.622271 9.159040 8.791906 7.900902 6.820145 5.012950 2.538020 4.349336 0.000000 8.381988 2.048797 9.384882 8.275849 11.804912 11.793303 10.486091 10.770264 9.335813 8.513559 7.627925 6.129403 5.367856 5.709866 3.327995 3.963687 4.431121 1.099762 12.116886 12.640358 11.716697 12.796020 10.654610 10.343176 10.874230 11.130666 9.608235 8.348332 9.560000 6.059228 6.606562 3.681242 4.485897 0.000000 7.545331 2.133323 8.015021 6.987505 10.337717 10.331838 8.987203 9.426731 7.947965 7.352291 6.645044 5.204890 4.228349 5.122837 2.778594 2.879457 4.098176 1.107259 10.750381 11.114943 10.168874 11.365948 9.185871 8.740604 9.544737 9.905566 8.362064 6.930621 8.419175 4.758650 6.132274 2.381912 4.522211 1.805049 0.000000 7.555578 2.133334 7.980321 6.946454 10.307534 10.407055 8.988243 9.391124 7.799592 7.339125 6.644058 5.202356 4.225751 5.121495 2.777241 2.877854 4.097279 1.107248 10.537608 11.165647 10.436482 11.409823 9.096149 8.962215 9.618435 9.677368 7.974055 6.817833 8.417014 4.755123 6.131889 2.382353 4.522113 1.805069 1.809478 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8034540 0.1652431 0.1385106</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 10440 NPrTT= 53082 LenC2= 8851 LenP2D= 28303.</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= 216 RedAO= T EigKep= 5.95D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36.</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">-802.770204938160</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.863315467838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093110529679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.909491401321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046175933483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.088555295409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.820936105913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.020115947976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.931560652567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.065780634690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045664686714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.079885313966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014104679276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.080960626885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001075312919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.081109514028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000148887143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.081131527947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022013919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.081133931313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002403367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.081253101106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119169792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.081253217008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.081253320165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.081253472593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.081253493558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.081253494333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.081253494458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.081253494453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-803.081253494</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.005703698756e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.371866234379e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.518349208556e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=279905428.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161614 IEndB=      161614 NGot=  4160749568 MDV=  3885953189</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3885953189 LenY=  3885906092</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=  23436 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">1.11786618e-01 -2.32867605e+00 4.65343951e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002796681 0.070136899 -0.003061037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029416147 0.012156977 -0.005548527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.076255415 -0.029457411 0.033467429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034557313 0.029218509 -0.027761242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003848115 -0.001768975 0.000500586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000337586 -0.001009683 0.002202412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000698385 0.000322295 0.001914319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004997975 -0.004650101 0.008255964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000087541 0.007234133 -0.007263914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027042546 -0.004571114 0.014669521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004463721 -0.043032293 -0.000170607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039242800 0.016179330 0.005512627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008292129 -0.020648846 0.000907860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028942644 0.004901258 -0.004614667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008365036 -0.010348364 0.001813494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023002889 -0.009964110 0.004794434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010094038 0.017936644 -0.002865884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013060005 -0.017650551 -0.000966448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000104528 -0.003607964 -0.007267641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006080066 -0.003086230 0.002500048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000670368 0.003289355 0.005744884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002927635 -0.007414030 -0.000194907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003795950 0.003998360 -0.005058923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000458350 0.003156011 0.005922509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006575554 0.001363416 0.002701721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001021857 -0.007411127 -0.013038573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000933471 -0.003911687 -0.013845859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004344904 0.004650454 0.000109014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007700722 -0.002169939 -0.000074800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007248525 0.000808255 0.000216489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004512079 0.005422497 0.000360067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004790460 -0.005258348 -0.000489297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006189715 -0.000353967 -0.001056332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005918353 0.002131621 -0.001112133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007752190 -0.003527626 -0.002321003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006595096 -0.003063644 0.005118415</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.076255415</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015502843</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">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">-803.141343031509</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141666959771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000323928262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141663114155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003845615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141668452203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005338048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141734674120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066221917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141729030615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005643505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141735035533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006004918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141735154759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141735227373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141735231535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141735231823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141735231835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141735231845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-803.141735232</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.991893632482e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.326750534475e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.496805693277e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=279905428.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161614 IEndB=      161614 NGot=  4160749568 MDV=  3885953189</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3885953189 LenY=  3885906092</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=  23436 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">
                  <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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="216">-18.794286 -18.724540 -14.062422 -14.044066 -9.967604 -9.964369 -9.951754 -9.946595 -9.941601 -9.922546 -9.914610 -9.911004 -9.910670 -9.902625 -9.901358 -9.899609 -9.896977 -9.896442 -0.969595 -0.944085 -0.916056 -0.795764 -0.769719 -0.726167 -0.708734 -0.688262 -0.672096 -0.643412 -0.626948 -0.590214 -0.567467 -0.548589 -0.537622 -0.513125 -0.493230 -0.485156 -0.467581 -0.440610 -0.429365 -0.424813 -0.415433 -0.413509 -0.403606 -0.398543 -0.390601 -0.386775 -0.374313 -0.366799 -0.359623 -0.353333 -0.341230 -0.331903 -0.327260 -0.324921 -0.314808 -0.303072 -0.300892 -0.299844 -0.295807 -0.277477 -0.266028 -0.227217 -0.221823 -0.193723 -0.188666 -0.183091 -0.088595 -0.030727 -0.028628 0.043324 0.044150 0.066909 0.075726 0.086970 0.090186 0.091230 0.095283 0.106140 0.110270 0.124831 0.128089 0.131979 0.135146 0.142634 0.154326 0.159278 0.164758 0.167645 0.172002 0.173272 0.179657 0.181722 0.189207 0.190963 0.200161 0.202423 0.208127 0.212710 0.216591 0.230863 0.232838 0.240903 0.244686 0.258774 0.273769 0.280029 0.281565 0.284748 0.288442 0.289740 0.300102 0.307173 0.314650 0.316496 0.324462 0.329843 0.342230 0.349078 0.352625 0.366098 0.368269 0.378784 0.385609 0.395098 0.405493 0.407304 0.410883 0.417577 0.422353 0.426075 0.433505 0.437160 0.444061 0.449361 0.457623 0.465803 0.475196 0.484133 0.494003 0.514599 0.530021 0.540621 0.544256 0.567429 0.593392 0.608273 0.629011 0.638909 0.647717 0.672512 0.701901 0.736671 0.744394 0.753954 0.766710 0.777117 0.792634 0.805340 0.819854 0.837870 0.869396 0.875813 0.907027 0.920231 0.923253 0.931532 0.933320 0.967923 0.978347 0.993761 0.998813 1.003272 1.034690 1.044385 1.053654 1.065089 1.076434 1.083642 1.092580 1.108741 1.122377 1.135210 1.142560 1.163620 1.180170 1.200913 1.213045 1.236234 1.258789 1.324610 1.331798 1.382769 1.425420 1.437427 1.500268 1.579005 1.715111 1.783737 22.281787 22.462876 22.493518 22.511302 22.550589 22.578610 22.583767 22.586067 22.645557 22.647347 22.656798 22.699399 22.733706 22.794173 31.414317 31.562844 41.555661 41.578745</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">29.116419 29.117624 22.047625 22.046381 15.956006 15.957046 15.958311 15.957963 15.957948 15.953177 15.957782 15.957889 15.958152 15.954366 15.953876 15.953906 15.954087 15.954641 2.544371 2.004894 2.569319 1.724354 1.557196 1.595425 1.465331 1.702457 1.635851 1.671257 1.652483 1.458329 1.687427 1.517626 1.573238 1.403952 1.411035 1.149052 1.624185 1.282122 1.148756 1.346506 1.133444 1.163332 1.285610 1.145648 1.324163 1.278309 1.399801 1.263364 1.266523 1.192462 1.856214 1.220673 1.440909 1.468826 1.374938 1.556771 1.353158 1.498609 1.375110 1.923360 1.665883 1.901334 1.163817 1.843850 1.675746 2.384460 2.015548 1.437415 1.657767 1.855302 1.901942 1.725505 1.257994 1.104681 1.046409 1.171357 1.214525 1.254362 1.222669 1.653331 1.616611 1.474670 1.482824 1.339982 1.373718 1.418782 1.616657 1.183948 1.359046 1.367488 1.271402 1.425838 1.650487 1.445956 1.461956 1.436429 1.231905 1.378419 1.305554 1.118366 1.520246 1.509254 1.484394 1.648482 1.459266 1.623365 1.602224 1.538941 1.373718 1.777701 1.277948 2.179170 1.353050 1.722704 1.915480 1.525058 1.353090 1.409907 1.566926 1.885651 2.113918 1.534293 1.920916 1.968878 2.261812 1.784369 1.940593 2.013596 1.675742 1.956758 2.098360 2.201806 2.034895 2.247501 2.203477 2.260191 2.004003 1.914427 1.955447 1.643289 2.688292 2.582722 2.292650 2.222714 2.324177 2.406619 2.025122 2.890060 2.339770 2.103569 2.471763 2.377273 2.418535 2.331544 2.293349 2.640683 2.378764 2.621901 2.737656 2.792164 2.700015 2.773641 2.714476 2.779087 2.844832 2.910781 2.879368 2.795058 3.080709 2.895245 2.877167 2.884679 2.840281 2.503172 2.814553 2.880853 2.635258 2.690777 2.614321 2.784698 2.767599 2.862507 2.759609 2.860559 2.819104 2.712965 2.773215 2.818698 2.740069 2.814751 2.658707 3.502868 2.873059 2.910607 3.031993 4.081276 5.124516 5.370163 57.413685 57.414731 57.413897 57.390766 57.411498 57.400204 57.402815 57.405287 57.371432 57.387892 57.398151 57.384925 57.398841 57.382497 80.096541 80.045089 105.841711 105.843656</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.991893632482D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4108.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 23:10:35 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.174075 -0.225610 -0.109803 0.030316 -0.412551 -0.389384 -0.392142 -0.376587 -0.379566 -0.321881 0.028338 0.338256 -0.357562 -0.358688 0.352630 -0.387794 -0.356571 -0.566054 0.199765 0.220349 0.210226 0.197308 0.203100 0.210783 0.207653 0.196673 0.191911 0.233010 0.242635 0.238167 0.284798 0.253912 0.259008 0.254975 0.228063 0.226394</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-9.96437 -9.95175 -9.94659 -9.94160 -9.92255 -9.91461 -9.91100 -9.91067 -9.90262 -9.90136 -9.89961 -9.89698 -9.89644 -0.96960 -0.94408 -0.91606 -0.79576 -0.76972 -0.72617 -0.70873 -0.68826 -0.67210 -0.64341 -0.62695 -0.59021 -0.56747 -0.54859 -0.53762 -0.51313 -0.49323 -0.48516 -0.46758 -0.44061 -0.42936 -0.42481 -0.41543 -0.41351 -0.40361 -0.39854 -0.39060 -0.38677 -0.37431 -0.36680 -0.35962 -0.35333 -0.34123 -0.33190 -0.32726 -0.32492 -0.31481 -0.30307 -0.30089 -0.29984 -0.29581 -0.27748 -0.26603 -0.22722 -0.22182 -0.19372 -0.18867 -0.18309</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <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">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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">1.13254 0.85917 0.97364 0.87133 1.33382 1.00302 1.02343 0.45662 0.31123 0.29589 1.13234 0.85935 0.94627 0.90041 1.12648 1.19068 1.11100 0.34277 0.36478 0.28553 1.15927 0.83104 0.82784 0.72765 0.88981 1.04600 1.09622 0.03972 0.20660 0.26721 1.15986 0.83015 0.89654 0.76463 0.92155 0.96812 0.98927 0.01518 0.20816 0.23334 1.17429 0.81429 0.72356 0.61918 0.89232 0.87426 0.89147 0.16517 0.10513 0.14349 1.17428 0.81425 0.72341 0.62872 0.86891 0.88878 0.90439 0.09516 0.13380 0.15630 1.17428 0.81426 0.72403 0.62073 0.85126 0.92673 0.88629 0.04298 0.19751 0.14139 1.17430 0.81427 0.73237 0.63878 0.82907 0.93684 0.87612 0.04292 0.19285 0.13730 1.17433 0.81422 0.73674 0.61766 0.93466 0.80644 0.89161 0.13061 0.09312 0.16192 1.17433 0.81405 0.75668 0.54336 0.91487 0.84606 0.85159 0.10116 0.19550 0.17006 1.17459 0.81376 0.78554 0.40215 0.92202 0.76351 0.79240 0.04180 0.12562 0.10879 1.17435 0.81391 0.75130 0.45958 0.89901 0.84447 0.86569 -0.09676 0.05820 -0.04336 1.17440 0.81390 0.75355 0.58981 0.95951 0.80158 0.84269 0.12984 0.16019 0.09530 1.17441 0.81401 0.75564 0.55603 0.91065 0.81883 0.87187 0.03976 0.20362 0.19215 1.17450 0.81400 0.78000 0.31904 0.81968 0.84392 0.85475 -0.00264 0.07202 0.00106 1.17431 0.81410 0.74375 0.53090 0.89867 0.85569 0.88650 0.00528 0.24429 0.21095 1.17434 0.81409 0.74748 0.55970 0.94907 0.82945 0.85316 0.15106 0.17059 0.11273 1.17435 0.81432 0.74848 0.68711 0.98015 0.85753 0.79750 0.23175 0.13652 0.10945 0.51259 0.28871 0.51459 0.26003 0.51212 0.27507 0.51260 0.27887 0.51277 0.28184 0.51191 0.27771 0.51478 0.25570 0.50967 0.26522 0.51207 0.27927 0.51272 0.24810 0.51015 0.26755 0.51008 0.20542 0.50924 0.21049 0.51606 0.24867 0.51162 0.23809 0.51300 0.24127 0.51162 0.26594 0.51165 0.26608</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.260684 -0.259602 -0.091348 0.013206 -0.403159 -0.388002 -0.379461 -0.374823 -0.361305 -0.367657 0.069822 0.273618 -0.320760 -0.336987 0.323661 -0.364440 -0.361655 -0.537160 0.198707 0.225381 0.212803 0.208529 0.205396 0.210387 0.229525 0.225109 0.208657 0.239186 0.222295 0.284500 0.280266 0.235269 0.250286 0.245724 0.222438 0.222277</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.90086011e+00 -1.65107438e+00 -1.55736938e+00</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">-4.8315 -4.1966 -3.9584</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.5249</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.6819 -107.1965 -108.7559</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5661 -11.6260 0.6220</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.1962 -7.3184 -8.8778 -3.5661 -11.6260 0.6220</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-67.8076 47.5886 -113.2068 5.3774 -6.9597 -39.8415 16.0032 -8.5043 -48.4570 19.3529</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7637.1948 -869.0670 -1204.0969 -228.6042 146.2773 -183.9739 -366.0652 220.5233 -388.2751 -1380.7487 -1353.4365 -360.4787 32.2286 63.0409 -114.5227</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">-803.1417352</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.794E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.764E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.0414593,-5.4410417,-6.6004176,-2.6513067,-8.6436156,0.4624453</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H18N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.9008601 -1.6510744 -1.5573694</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="0.6708529"
                        y3="1.9027683"
                        z3="2.64004742">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000008074 0.000011996 -0.000002576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000016914 0.000012151 -0.000007003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000082243 -0.000080872 0.000026475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000087967 -0.000014567 -0.000026894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004872 0.000008263 -0.000020133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000037901 -0.000011355 0.000001339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000910 0.000010361 0.000029296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000037187 -0.000009565 0.000019826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000012674 0.000009577 -0.000008262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000025409 0.000032434 0.000043805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000026146 -0.000035364 0.000000341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000101790 -0.000028844 -0.000026994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000087883 0.000072188 0.000052835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000026527 0.000011356 0.000016678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000022517 0.000009920 0.000005840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000084170 -0.000009130 -0.000027465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009125 -0.000026670 -0.000017705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000054246 -0.000013988 -0.000000379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003068 -0.000000986 -0.000003791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002195 0.000000213 0.000001927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009082 0.000001187 0.000013959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005441 -0.000004450 0.000001446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003885 0.000007165 -0.000004270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004186 0.000005050 -0.000006119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002515 0.000020121 -0.000025235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000010732 0.000027368 -0.000013536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000020035 0.000021431 -0.000020272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000976 0.000004146 -0.000007813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000016849 -0.000010133 -0.000008768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003269 -0.000021400 -0.000001873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000567 -0.000015565 0.000004089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000017293 -0.000002829 0.000004877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003356 -0.000000415 0.000005295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000006777 -0.000004476 -0.000008038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000019424 0.000013607 0.000006716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000019349 0.000012074 0.000002381</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.09461897"
                        y3="-0.7571945"
                        z3="-1.131733"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.73063983"
                        y3="-0.44388905"
                        z3="0.41173151"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.40623237"
                        y3="-0.18177319"
                        z3="0.59411024"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.48731547"
                        y3="-1.19836724"
                        z3="-0.183415"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.15652547"
                        y3="0.14882265"
                        z3="0.49543533"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.32751243"
                        y3="-1.61025905"
                        z3="-1.11784849"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.81731149"
                        y3="0.0974932"
                        z3="1.26595514"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.00526201"
                        y3="-1.69494671"
                        z3="-0.33152334"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.97834435"
                        y3="0.70501957"
                        z3="1.48638723"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.44410441"
                        y3="1.06533399"
                        z3="1.69275639"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.59198259"
                        y3="0.52605038"
                        z3="0.89099977"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.47063542"
                        y3="-0.36311673"
                        z3="-0.20966678"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.89979152"
                        y3="0.95456082"
                        z3="1.2704016"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.89725638"
                        y3="-0.37617988"
                        z3="-0.51307562"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.60888887"
                        y3="-0.81399894"
                        z3="-0.91121642"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.03809518"
                        y3="0.51393046"
                        z3="0.58448383"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.01154369"
                        y3="-1.67522142"
                        z3="-2.27095117"/>
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                        id="a19"
                        x3="-5.63944237"
                        y3="-1.9808833"
                        z3="0.58854513"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-6.43295804"
                        y3="-1.11724112"
                        z3="-0.75042805"/>
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                        id="a21"
                        x3="-5.09377576"
                        y3="0.9405341"
                        z3="-0.27591512"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.95554644"
                        y3="0.44113973"
                        z3="1.20247221"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.52769501"
                        y3="-2.59181453"
                        z3="-1.58680359"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.22436554"
                        y3="-0.86610821"
                        z3="-1.93128834"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.54484135"
                        y3="1.11747659"
                        z3="1.58676753"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.91820649"
                        y3="-0.52621968"
                        z3="2.18295227"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.0563065"
                        y3="-2.54709579"
                        z3="0.38405349"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.14215828"
                        y3="-1.86646131"
                        z3="-0.99474267"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.63751254"
                        y3="1.25332558"
                        z3="2.17909856"/>
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                        id="a30"
                        x3="0.4755039"
                        y3="-0.69855645"
                        z3="-0.50921071"/>
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                        id="a31"
                        x3="2.98404748"
                        y3="1.64268794"
                        z3="2.11779589"/>
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                        id="a32"
                        x3="2.48228811"
                        y3="-1.49725848"
                        z3="-1.75666135"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.04313112"
                        y3="0.83810011"
                        z3="0.87105734"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.05251884"
                        y3="-1.83291077"
                        z3="-2.58872769"/>
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                        id="a35"
                        x3="4.42969479"
                        y3="-1.23220797"
                        z3="-3.10234377"/>
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                        id="a36"
                        x3="4.55999758"
                        y3="-2.64213909"
                        z3="-1.97569976"/>
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               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.16199999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18N2O2/c1-18-13-7-5-12(6-8-13)14(17)11-15-16-9-3-2-4-10-16/h5-8,11H,2-4,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,5,6,7,13,14,16,17,8,9,10,12,15,11,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:36O1ONN2CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s1s10;s11;s12;s12;s2;s13s15;s14s15;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000033066</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H18N2O2)]</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>
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                        id="a1"
                        x3="0.67085"
                        y3="1.90277"
                        z3="2.64005"/>
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                        id="a2"
                        x3="5.09462"
                        y3="-0.75719"
                        z3="-1.13173"/>
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                        id="a3"
                        x3="-2.73064"
                        y3="-0.44389"
                        z3="0.41173"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.40623"
                        y3="-0.18177"
                        z3="0.59411"/>
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                        id="a5"
                        x3="-5.48732"
                        y3="-1.19837"
                        z3="-0.18342"/>
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                        id="a6"
                        x3="-5.15653"
                        y3="0.14882"
                        z3="0.49544"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.32751"
                        y3="-1.61026"
                        z3="-1.11785"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.81731"
                        y3="0.09749"
                        z3="1.26596"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.00526"
                        y3="-1.69495"
                        z3="-0.33152"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.97834"
                        y3="0.70502"
                        z3="1.48639"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.4441"
                        y3="1.06533"
                        z3="1.69276"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.59198"
                        y3="0.52605"
                        z3="0.8910"/>
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                        id="a13"
                        x3="1.47064"
                        y3="-0.36312"
                        z3="-0.20967"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.89979"
                        y3="0.95456"
                        z3="1.2704"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.89726"
                        y3="-0.37618"
                        z3="-0.51308"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.60889"
                        y3="-0.8140"
                        z3="-0.91122"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.0381"
                        y3="0.51393"
                        z3="0.58448"/>
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                        id="a18"
                        x3="5.01154"
                        y3="-1.67522"
                        z3="-2.27095"/>
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                        id="a19"
                        x3="-5.63944"
                        y3="-1.98088"
                        z3="0.58855"/>
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                        id="a20"
                        x3="-6.43296"
                        y3="-1.11724"
                        z3="-0.75043"/>
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                        id="a21"
                        x3="-5.09378"
                        y3="0.94053"
                        z3="-0.27592"/>
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                        id="a22"
                        x3="-5.95555"
                        y3="0.44114"
                        z3="1.20247"/>
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                        id="a23"
                        x3="-4.5277"
                        y3="-2.59182"
                        z3="-1.5868"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.22437"
                        y3="-0.86611"
                        z3="-1.93129"/>
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                        id="a25"
                        x3="-3.54484"
                        y3="1.11748"
                        z3="1.58677"/>
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                        id="a26"
                        x3="-3.91821"
                        y3="-0.52622"
                        z3="2.18295"/>
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                        id="a27"
                        x3="-3.05631"
                        y3="-2.5471"
                        z3="0.38405"/>
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                        id="a28"
                        x3="-2.14216"
                        y3="-1.86646"
                        z3="-0.99474"/>
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                        id="a29"
                        x3="-1.63751"
                        y3="1.25333"
                        z3="2.1791"/>
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                        id="a30"
                        x3="0.4755"
                        y3="-0.69856"
                        z3="-0.50921"/>
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                        id="a31"
                        x3="2.98405"
                        y3="1.64269"
                        z3="2.1178"/>
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                        id="a32"
                        x3="2.48229"
                        y3="-1.49726"
                        z3="-1.75666"/>
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                        id="a33"
                        x3="5.04313"
                        y3="0.8381"
                        z3="0.87106"/>
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                        id="a34"
                        x3="6.05252"
                        y3="-1.83291"
                        z3="-2.58873"/>
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                        id="a35"
                        x3="4.4297"
                        y3="-1.23221"
                        z3="-3.10234"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.5600"
                        y3="-2.64214"
                        z3="-1.9757"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a15" order="S"/>
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                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <formula concise="C 14 H 18 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.16199999999986</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/C14H18N2O2/c1-18-13-7-5-12(6-8-13)14(17)11-15-16-9-3-2-4-10-16/h5-8,11H,2-4,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,5,6,7,13,14,16,17,8,9,10,12,15,11,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:36O1ONN2CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s1s10;s11;s12;s12;s2;s13s15;s14s15;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25200.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=000033066-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000033066</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000254 0.000068 0.067840 0.028812</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">-5.305660e-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">1227.6137884642</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="0.670853"
                                 y3="1.902768"
                                 z3="2.640047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.094619"
                                 y3="-0.757194"
                                 z3="-1.131733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.73064"
                                 y3="-0.443889"
                                 z3="0.411732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.406232"
                                 y3="-0.181773"
                                 z3="0.59411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.487315"
                                 y3="-1.198367"
                                 z3="-0.183415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.156525"
                                 y3="0.148823"
                                 z3="0.495435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.327512"
                                 y3="-1.610259"
                                 z3="-1.117848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.817311"
                                 y3="0.097493"
                                 z3="1.265955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.005262"
                                 y3="-1.694947"
                                 z3="-0.331523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.978344"
                                 y3="0.70502"
                                 z3="1.486387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.444104"
                                 y3="1.065334"
                                 z3="1.692756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.591983"
                                 y3="0.52605"
                                 z3="0.8910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.470635"
                                 y3="-0.363117"
                                 z3="-0.209667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.899792"
                                 y3="0.954561"
                                 z3="1.270402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.897256"
                                 y3="-0.37618"
                                 z3="-0.513076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.608889"
                                 y3="-0.813999"
                                 z3="-0.911216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.038095"
                                 y3="0.51393"
                                 z3="0.584484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.011544"
                                 y3="-1.675221"
                                 z3="-2.270951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.639442"
                                 y3="-1.980883"
                                 z3="0.588545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.432958"
                                 y3="-1.117241"
                                 z3="-0.750428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.093776"
                                 y3="0.940534"
                                 z3="-0.275915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.955546"
                                 y3="0.44114"
                                 z3="1.202472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.527695"
                                 y3="-2.591815"
                                 z3="-1.586804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.224366"
                                 y3="-0.866108"
                                 z3="-1.931288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.544841"
                                 y3="1.117477"
                                 z3="1.586768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.918206"
                                 y3="-0.52622"
                                 z3="2.182952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.056306"
                                 y3="-2.547096"
                                 z3="0.384053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.142158"
                                 y3="-1.866461"
                                 z3="-0.994743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.637513"
                                 y3="1.253326"
                                 z3="2.179099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.475504"
                                 y3="-0.698556"
                                 z3="-0.509211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.984047"
                                 y3="1.642688"
                                 z3="2.117796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.482288"
                                 y3="-1.497258"
                                 z3="-1.756661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.043131"
                                 y3="0.8381"
                                 z3="0.871057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.052519"
                                 y3="-1.832911"
                                 z3="-2.588728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.429695"
                                 y3="-1.232208"
                                 z3="-3.102344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.559998"
                                 y3="-2.642139"
                                 z3="-1.9757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.16199999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18N2O2/c1-18-13-7-5-12(6-8-13)14(17)11-15-16-9-3-2-4-10-16/h5-8,11H,2-4,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,5,6,7,13,14,16,17,8,9,10,12,15,11,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:36O1ONN2CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s1s10;s11;s12;s12;s2;s13s15;s14s15;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.393077 0.000000 4.694927 7.982175 0.000000 3.584055 6.750608 1.362359 0.000000 7.450638 10.633497 2.919365 4.277061 0.000000 6.452443 10.418949 2.498646 3.766129 1.544403 0.000000 7.172642 9.460680 2.500007 3.674949 1.545304 2.526720 0.000000 5.028992 9.268327 1.484468 2.518465 2.562975 1.545907 2.976447 0.000000 5.940337 8.193155 1.480875 2.388177 2.535570 2.951488 1.540722 2.534601 0.000000 2.342089 6.772998 2.354871 1.328777 5.171261 4.329958 4.833165 2.911600 3.629468 0.000000 1.284551 5.738174 3.741360 2.487176 6.620128 5.800053 6.150334 4.390733 4.859525 1.481814 0.000000 2.408941 4.243421 4.455957 3.094907 7.365083 6.770608 6.606036 5.439183 5.249957 2.644446 1.500422 0.000000 3.727567 3.760155 4.247749 2.992542 7.007953 6.684198 5.999889 5.509264 4.671432 3.164651 2.591033 1.420145 0.000000 2.782659 3.676632 5.864703 4.504494 8.780219 8.133513 8.032183 6.771562 6.667512 3.892154 2.494205 1.427562 2.443229 0.000000 5.054252 1.400566 6.692448 5.421313 9.426285 9.124893 8.338795 7.931195 7.029713 5.379435 4.343721 2.846003 2.445550 2.438565 0.000000 4.873220 2.496139 5.513415 4.334387 8.137933 7.950305 6.985011 6.845943 5.712338 4.574293 3.872836 2.465322 1.411059 2.823453 1.417777 0.000000 4.182407 2.382730 6.838350 5.488606 9.708505 9.202297 8.797357 7.895899 7.438218 5.100451 3.801195 2.465271 2.826966 1.400133 1.420130 2.458281 0.000000 7.467363 1.465433 8.285794 7.185180 10.715001 10.694375 9.410198 9.674756 8.248088 7.460690 6.639512 5.151400 4.302156 4.890443 2.453420 2.891943 3.727398 0.000000 7.688383 10.939691 3.294654 4.599662 1.109683 2.185755 2.184102 2.845820 2.804851 5.453992 6.892623 7.659615 7.335360 9.055400 9.733306 8.464388 9.993940 11.032391 0.000000 8.430890 11.539500 3.938423 5.286857 1.105588 2.187321 2.193392 3.518947 3.501189 6.170639 7.617530 8.354302 7.957883 9.771200 10.359480 9.048359 10.681089 11.558545 1.779998 0.000000 6.531438 10.364270 2.823809 3.951518 2.176770 1.107124 2.793306 2.171968 3.363145 4.483074 5.878721 6.799475 6.692936 8.141770 9.090030 7.925468 9.182230 10.627316 3.095112 2.500602 0.000000 6.936292 11.357406 3.436359 4.631888 2.197250 1.106248 3.498945 2.166604 3.952238 4.992272 6.448683 7.554430 7.601916 8.870469 10.034382 8.910252 10.012995 11.697039 2.518536 2.543677 1.782602 0.000000 8.067989 9.806215 3.440514 4.506464 2.198197 3.498892 1.106095 3.984377 2.167465 5.736856 6.989209 7.301442 6.545500 8.712518 8.777342 7.385654 9.366584 9.607564 2.518206 2.550278 3.810035 4.360921 0.000000 7.247548 9.353857 2.810557 3.845495 2.181856 2.790697 1.107287 3.364013 2.175416 4.968461 6.217618 6.613118 5.970763 8.019930 8.259062 6.909170 8.746535 9.277503 3.097535 2.517017 2.600017 3.811343 1.785705 0.000000 4.415671 9.249049 2.116955 2.692038 3.502840 2.174126 3.920212 1.103417 3.446841 2.601366 3.990693 5.217359 5.529407 6.454450 7.875606 6.916568 7.672663 9.792491 3.870870 4.335628 2.429011 2.533104 4.979599 4.095495 0.000000 5.212330 9.605806 2.134083 2.992169 2.917804 2.199280 3.498279 1.113589 2.919242 3.262506 4.669377 5.756613 5.898376 7.036374 8.268768 7.229084 8.181671 10.044794 2.760585 3.908708 3.095054 2.459244 4.341569 4.139593 1.787897 0.000000 6.227561 8.481682 2.128451 2.891647 2.837410 3.419255 2.179297 2.889763 1.113918 4.013642 5.197617 5.595338 5.061172 6.965796 7.339601 6.064304 7.729203 8.538115 2.652359 3.838400 4.092726 4.243225 2.459931 3.090451 3.887709 2.839516 0.000000 5.944057 7.322580 2.085232 2.429859 3.506377 3.920256 2.203762 3.431327 1.101919 3.758056 4.744136 4.819123 3.991073 6.205667 6.239188 4.866940 6.808505 7.269163 3.840689 4.362566 4.136180 4.969377 2.562706 2.492672 4.187554 3.879219 1.788857 0.000000 2.441885 7.766943 2.683105 2.150626 5.139382 4.054392 5.128945 2.630837 4.106857 1.102267 2.145926 3.552151 4.240245 4.637039 6.366849 5.644095 5.941551 8.519935 5.385667 6.099017 4.250963 4.500984 6.109033 5.298971 2.001802 2.892812 4.436031 4.478952 0.000000 4.089361 4.661244 3.345497 2.241721 5.992592 5.783348 4.926520 4.713085 3.624928 2.840090 2.821516 2.169511 1.092031 3.431762 3.436907 2.173998 3.918973 4.963191 6.343658 6.925340 5.810157 6.751827 5.456889 4.913161 4.884084 5.155786 4.085181 2.907215 3.937219 0.000000 2.385635 4.557783 6.318394 4.992477 9.226654 8.434014 8.631915 7.026502 7.280851 4.120490 2.639187 2.165583 3.425019 1.094849 3.439661 3.918031 2.176271 5.863477 9.478050 10.223693 8.454235 9.066303 9.385166 8.640044 6.571470 7.235296 7.552882 6.948381 4.638338 4.321502 0.000000 5.845726 2.786127 5.743356 4.730456 8.128900 8.132219 6.840631 7.166895 5.673033 5.229088 4.756001 3.449134 2.168619 3.917759 2.192135 1.094371 3.456352 2.587141 8.467372 8.979896 8.095195 9.149366 7.096955 6.738550 7.371678 7.578244 6.029995 4.701312 6.326822 2.494241 5.012229 0.000000 4.835252 2.561012 7.892147 6.535375 10.777263 10.229818 9.887323 8.900105 8.522861 6.054296 4.677379 3.465284 3.920920 2.183333 2.168716 3.439689 1.094216 4.023679 11.051871 11.753859 10.202104 11.010827 10.459737 9.830766 8.622271 9.159039 8.791906 7.900901 6.820146 5.012950 2.538020 4.349335 0.000000 8.381988 2.048798 9.384883 8.275849 11.804912 11.793303 10.486091 10.770264 9.335813 8.513559 7.627926 6.129403 5.367857 5.709866 3.327996 3.963687 4.431122 1.099762 12.116885 12.640359 11.716697 12.796020 10.654610 10.343177 10.874230 11.130666 9.608235 8.348332 9.560001 6.059228 6.606563 3.681243 4.485897 0.000000 7.545331 2.133324 8.015022 6.987505 10.337716 10.331838 8.987203 9.426731 7.947966 7.352292 6.645045 5.204890 4.228349 5.122838 2.778594 2.879457 4.098176 1.107259 10.750381 11.114943 10.168874 11.365948 9.185871 8.740605 9.544738 9.905565 8.362063 6.930621 8.419176 4.758650 6.132274 2.381913 4.522211 1.805049 0.000000 7.555577 2.133335 7.980322 6.946454 10.307534 10.407055 8.988243 9.391124 7.799593 7.339125 6.644058 5.202356 4.225752 5.121495 2.777241 2.877855 4.097279 1.107248 10.537608 11.165648 10.436483 11.409823 9.096150 8.962216 9.618436 9.677368 7.974055 6.817833 8.417015 4.755123 6.131890 2.382354 4.522113 1.805068 1.809478 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H18N2O2</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="0.566668"
                                 y3="3.268036"
                                 z3="0.004842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.237686"
                                 y3="-1.096726"
                                 z3="-0.038421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.683675"
                                 y3="-0.119212"
                                 z3="0.069397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.374478"
                                 y3="0.256593"
                                 z3="0.097651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.395081"
                                 y3="-1.200622"
                                 z3="0.030382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.08788"
                                 y3="0.206034"
                                 z3="-0.528301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.166856"
                                 y3="-2.118283"
                                 z3="-0.162815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.827786"
                                 y3="0.825372"
                                 z3="0.118547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.926114"
                                 y3="-1.509471"
                                 z3="0.518164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.004285"
                                 y3="1.531197"
                                 z3="0.034486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.403238"
                                 y3="1.993942"
                                 z3="0.011716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.603481"
                                 y3="1.093641"
                                 z3="-0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.557565"
                                 y3="-0.325081"
                                 z3="-0.044075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.882976"
                                 y3="1.726152"
                                 z3="0.027321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.000334"
                                 y3="-0.440643"
                                 z3="-0.028451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.741639"
                                 y3="-1.092431"
                                 z3="-0.059293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.065964"
                                 y3="0.977322"
                                 z3="0.014395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.232553"
                                 y3="-2.561498"
                                 z3="-0.082117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.641495"
                                 y3="-1.13064"
                                 z3="1.110094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-6.281379"
                                 y3="-1.626211"
                                 z3="-0.475261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.930198"
                                 y3="0.137949"
                                 z3="-1.622022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.93963"
                                 y3="0.891808"
                                 z3="-0.360906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.352416"
                                 y3="-3.121629"
                                 z3="0.264162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.966516"
                                 y3="-2.247138"
                                 z3="-1.244178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.555427"
                                 y3="1.744922"
                                 z3="-0.427143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.031817"
                                 y3="1.111125"
                                 z3="1.175334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.068818"
                                 y3="-1.522358"
                                 z3="1.622828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.010984"
                                 y3="-2.080306"
                                 z3="0.292532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.707783"
                                 y3="2.379413"
                                 z3="0.009714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.584698"
                                 y3="-0.820692"
                                 z3="-0.064829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.909308"
                                 y3="2.820263"
                                 z3="0.057687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.673129"
                                 y3="-2.184051"
                                 z3="-0.095615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.049547"
                                 y3="1.456276"
                                 z3="0.036172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.293199"
                                 y3="-2.852195"
                                 z3="-0.080796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.743701"
                                 y3="-2.934271"
                                 z3="-1.003033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.726627"
                                 y3="-2.988189"
                                 z3="0.805561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.16199999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18N2O2/c1-18-13-7-5-12(6-8-13)14(17)11-15-16-9-3-2-4-10-16/h5-8,11H,2-4,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,5,6,7,13,14,16,17,8,9,10,12,15,11,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:36O1ONN2CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s1s10;s11;s12;s12;s2;s13s15;s14s15;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8034541 0.1652431 0.1385106</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= 10440 NPrTT= 53082 LenC2= 8851 LenP2D= 28303.</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= 216 RedAO= T EigKep= 5.95D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36.</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">-802.806741513886</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.242871574338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.563869939548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.849954271943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.607082697604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.104115845272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.254161573329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.102867585462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001248259810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.140529603799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037662018337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141498805120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000969201321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141647834571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149029451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141680799288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032964716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141683286059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002486771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141655245584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000028040475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141650776726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004468858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141655790444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005013717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141655884035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141655967480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141655979313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141655979719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141655979732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.141655979758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-803.141655980</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.991896217365e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.326750958053e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.496805891873e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=279905788.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161974 IEndB=      161974 NGot=  4160749568 MDV=  3885952829</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3885952829 LenY=  3885905732</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=  23436 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 4160748988 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=279754465.</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= 23436 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 7.07D+02 2.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 4.06D+02 3.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 1.30D+00 1.14D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 6.00D-04 2.63D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 9.70D-08 3.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 9.83D-12 2.68D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 2.16D-15 6.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 509 with 111 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 196.10 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">293.575 0.657 199.111 -2.120 -0.834 95.619</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">484.999 34.517 461.586 -5.543 -2.041 154.916</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">PT1607S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 23:14:17 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.79429 -18.72454 -14.06242 -14.04406 -9.96760 -9.96436 -9.95176 -9.94659 -9.94159 -9.92255 -9.91461 -9.91100 -9.91067 -9.90262 -9.90135 -9.89961 -9.89698 -9.89644 -0.96960 -0.94408 -0.91606 -0.79576 -0.76972 -0.72617 -0.70873 -0.68826 -0.67209 -0.64341 -0.62695 -0.59021 -0.56747 -0.54859 -0.53762 -0.51312 -0.49322 -0.48516 -0.46758 -0.44061 -0.42936 -0.42481 -0.41543 -0.41351 -0.40360 -0.39854 -0.39060 -0.38678 -0.37431 -0.36680 -0.35962 -0.35333 -0.34123 -0.33190 -0.32726 -0.32492 -0.31481 -0.30307 -0.30089 -0.29984 -0.29581 -0.27748 -0.26603 -0.22722 -0.22182 -0.19372 -0.18867 -0.18309</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.08860 -0.03072 -0.02863 0.04333 0.04415 0.06692 0.07573 0.08696 0.09019 0.09122 0.09528 0.10614 0.11027 0.12483 0.12809 0.13199 0.13515 0.14263 0.15432 0.15929 0.16476 0.16764 0.17201 0.17328 0.17966 0.18173 0.18921 0.19097 0.20016 0.20243 0.20813 0.21271 0.21660 0.23085 0.23284 0.24091 0.24471 0.25878 0.27375 0.28003 0.28158 0.28476 0.28845 0.28975 0.30010 0.30718 0.31464 0.31650 0.32446 0.32986 0.34221 0.34908 0.35264 0.36611 0.36826 0.37879 0.38561 0.39512 0.40550 0.40732 0.41089 0.41757 0.42233 0.42606 0.43352 0.43717 0.44404 0.44936 0.45763 0.46581 0.47523 0.48415 0.49399 0.51458 0.53002 0.54063 0.54426 0.56742 0.59340 0.60827 0.62903 0.63891 0.64772 0.67246 0.70190 0.73673 0.74440 0.75394 0.76671 0.77712 0.79263 0.80534 0.81986 0.83787 0.86939 0.87582 0.90702 0.92023 0.92326 0.93154 0.93333 0.96793 0.97836 0.99375 0.99880 1.00327 1.03469 1.04438 1.05366 1.06511 1.07644 1.08364 1.09258 1.10874 1.12237 1.13521 1.14256 1.16361 1.18016 1.20091 1.21305 1.23625 1.25879 1.32460 1.33179 1.38277 1.42541 1.43744 1.50026 1.57901 1.71512 1.78373 22.28179 22.46288 22.49352 22.51129 22.55059 22.57862 22.58377 22.58607 22.64556 22.64735 22.65680 22.69940 22.73371 22.79418 31.41432 31.56285 41.55566 41.57874</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.260688 -0.259627 -0.091218 0.013177 -0.403174 -0.388260 -0.379260 -0.374578 -0.361524 -0.367661 0.069829 0.273658 -0.320767 -0.336963 0.323803 -0.364546 -0.361659 -0.537173 0.198736 0.225386 0.212841 0.208557 0.205349 0.210344 0.229437 0.225054 0.208657 0.239195 0.222329 0.284466 0.280260 0.235287 0.250292 0.245725 0.222436 0.222279</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.260688 -0.259627 -0.091218 0.013177 0.020948 0.033138 0.036434 0.079914 0.086328 -0.145332 0.069829 0.273658 -0.036301 -0.056703 0.323803 -0.129259 -0.111367 0.153266</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.79764040e+00 -2.35036098e+00 9.29152575e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.93574917e+02 6.57021574e-01 1.99111418e+02 -2.12018639e+00 -8.33890376e-01 9.56188010e+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">-13.8711 -8.2679 -4.7894 -0.0003 0.0004 0.0008 12.4778 29.4940 43.7870</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">10.8972 29.4619 43.7733 57.6846 74.6043 132.5209 138.3302 159.9707 191.8709 204.6147 224.6962 242.0494 258.6673 294.8291 316.7101 342.8010 355.2872 389.0349 415.9294 440.3998 449.3900 473.1194 505.9246 529.2480 572.9625 614.6856 637.7768 676.4856 699.8006 758.1961 762.0831 791.1903 803.3943 824.3754 848.9217 851.1853 856.5946 895.2053 918.5738 948.8199 979.7525 984.7452 991.1610 999.7980 1001.7042 1044.6729 1076.9687 1089.5307 1103.6641 1109.5385 1111.0483 1123.2059 1151.5788 1154.4345 1169.2735 1181.6214 1230.2293 1243.3676 1258.1340 1267.8072 1294.9256 1296.8932 1306.4265 1331.5118 1340.9049 1347.2358 1350.8118 1360.8063 1370.8186 1378.7085 1425.4374 1434.8176 1457.0894 1463.0182 1465.3662 1466.3231 1466.9581 1473.0423 1476.4821 1495.3531 1499.1923 1536.4073 1576.8091 1616.1530 2922.1690 2928.9472 2961.6784 2973.5966 2991.4118 2991.6326 3043.8835 3049.1016 3050.5856 3053.7271 3059.5887 3064.0357 3081.0617 3126.5282 3149.4878 3150.5368 3169.5754 3177.2090</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">3.2538 3.4772 3.9000 4.4691 4.0181 4.9140 4.2311 3.6922 3.5541 2.3951 1.2194 2.5875 3.7570 3.4056 5.0479 2.2051 3.2174 4.5723 3.0117 3.0379 3.6115 3.7128 2.9445 3.1501 3.9530 4.6167 5.5683 3.6876 4.3274 4.3461 4.2227 2.3813 2.2775 1.2980 1.5074 2.3840 1.5957 1.6363 2.3438 1.3135 1.3697 7.8140 2.8431 1.3654 2.7929 2.0010 2.9192 1.4490 1.9589 1.4084 1.2604 2.3175 1.3392 1.3332 1.8593 1.4574 3.1240 2.0959 1.2952 1.2649 1.6457 1.3005 2.0462 1.2758 1.3917 1.4559 1.6199 1.5377 2.9844 2.6295 4.2161 1.1847 1.0896 1.0969 1.0820 1.0506 1.0875 1.0818 1.0953 2.4860 8.2034 5.2288 7.4658 6.3598 1.0705 1.0693 1.0328 1.0644 1.0620 1.0606 1.0962 1.0934 1.1039 1.0986 1.0974 1.0934 1.0918 1.0996 1.0879 1.0884 1.0965 1.0953</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0002 0.0018 0.0044 0.0088 0.0132 0.0508 0.0477 0.0557 0.0771 0.0591 0.0363 0.0893 0.1481 0.1744 0.2983 0.1527 0.2393 0.4077 0.3070 0.3471 0.4297 0.4897 0.4441 0.5199 0.7646 1.0278 1.3345 0.9943 1.2486 1.4720 1.4449 0.8782 0.8661 0.5197 0.6400 1.0177 0.6899 0.7726 1.1652 0.6967 0.7747 4.4645 1.6456 0.8041 1.6512 1.2866 1.9949 1.0134 1.4058 1.0215 0.9167 1.7226 1.0464 1.0469 1.4977 1.1989 2.7857 1.9091 1.2079 1.1979 1.6259 1.2887 2.0577 1.3326 1.4743 1.5570 1.7415 1.6777 3.3042 2.9449 5.0473 1.4369 1.3630 1.3833 1.3688 1.3309 1.3789 1.3831 1.4069 3.2752 10.8632 7.2722 10.9366 9.7872 5.3856 5.4046 5.3377 5.5453 5.5992 5.5928 5.9841 5.9895 6.0528 6.0362 6.0527 6.0481 6.1068 6.3328 6.3578 6.3652 6.4903 6.5145</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.8267 0.5826 1.5998 0.4091 0.2922 6.3929 1.2862 2.1785 1.0113 1.9919 0.4689 11.7570 10.1575 4.3284 2.5426 3.8199 4.4608 27.9524 0.1500 0.1818 1.2226 1.8814 10.7630 5.2570 19.3750 29.8639 12.6798 9.9571 10.6731 3.8877 9.4710 13.7011 33.5992 10.9070 45.7676 0.6702 77.1511 25.0038 9.1612 4.3549 1.3421 56.8056 66.7408 0.7849 3.0078 5.6931 83.2551 30.2511 57.1674 43.1199 0.2449 7.5253 22.0788 7.2901 166.9726 79.7129 163.0400 1.2445 19.1963 13.9916 31.5324 37.0271 392.6128 14.0707 2.4035 0.6154 17.0968 16.4583 4.9330 37.9723 50.4831 3.8748 7.6703 49.2006 10.7834 15.3698 22.9985 42.2642 5.4409 46.8782 153.7049 283.9875 70.9303 173.5841 44.3430 69.1392 68.2315 40.2765 27.9161 32.7543 72.5422 11.3961 47.3878 33.7467 62.1754 49.1125 19.9926 27.3685 1.3370 7.1750 8.6924 20.3867</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="36">15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">246.13683</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99999 -0.00351 1.5E-4 0.00351 0.99999 -5.2E-4 -1.4E-4 5.2E-4 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.03856 0.00793 0.00665</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.80345 0.16524 0.13851</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">778712.4</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="102">15.68 42.39 62.98 83.00 107.34 190.67 199.03 230.16 276.06 294.39 323.29 348.25 372.16 424.19 455.67 493.21 511.18 559.73 598.43 633.64 646.57 680.71 727.91 761.47 824.36 884.39 917.62 973.31 1006.86 1090.87 1096.47 1138.34 1155.90 1186.09 1221.41 1224.66 1232.45 1288.00 1321.62 1365.14 1409.64 1416.83 1426.06 1438.48 1441.23 1503.05 1549.52 1567.59 1587.92 1596.38 1598.55 1616.04 1656.86 1660.97 1682.32 1700.09 1770.02 1788.93 1810.17 1824.09 1863.11 1865.94 1879.65 1915.75 1929.26 1938.37 1943.51 1957.89 1972.30 1983.65 2050.88 2064.38 2096.42 2104.95 2108.33 2109.71 2110.62 2119.38 2124.33 2151.48 2157.00 2210.54 2268.67 2325.28 4204.34 4214.10 4261.19 4278.34 4303.97 4304.29 4379.46 4386.97 4389.11 4393.63 4402.06 4408.46 4432.96 4498.37 4531.40 4532.91 4560.31 4571.29</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.296596</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.313765</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.314709</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.249111</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-802.845060</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-802.827891</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-802.826947</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-802.892544</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">196.891</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">65.676</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">138.062</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.403</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.124</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">195.113</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">59.714</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">61.535</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.840</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.865</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.081</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.535</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.028</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.921</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.909</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.915</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.827</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.891</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.550</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.851</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.210</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.833</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.091</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.803</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.921</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.776</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.788</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.667</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.748</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.671</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.683</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.446</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.704</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.327</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.722</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.590</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.199</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.731</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.564</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.143</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.757</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.494</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.004</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.779</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.436</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.906</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.800</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.382</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.825</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.808</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.362</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.798</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.830</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.310</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.729</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.861</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.237</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.643</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.884</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.185</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.589</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.929</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.090</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.499</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.001</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.425</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.693845e+22</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.841262</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">50.291365</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.714261e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.853857</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">15.781589</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.151782e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.181220</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.837955</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.640007e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.806185</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.671820</scalar>
                     </list>
                  </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">-4.5691 -5.9740 0.2362</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.5247</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.7780 -108.4946 -109.2310</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.2511 -1.1696 -0.0972</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.3899 -8.3267 -9.0632 -10.2511 -1.1696 -0.0972</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-77.4579 -86.5360 0.4511 25.0804 -42.8265 0.2654 -12.7138 -3.6380 -0.1387 3.0007</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7675.3459 -1847.0044 -176.7530 -233.0029 0.0341 -138.0065 -1.7752 -2.8743 0.6255 -1341.1092 -1402.2500 -315.0822 9.4526 -4.1061 -11.0887</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="150">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="66">(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>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-803.141656</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.653E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.768E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2965959</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3137652</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H18N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.9006987 -1.651043 -1.5574794</array>
                  <array dataType="xsd:double"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">0.000025040 -0.000003136 0.000000802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">0.000033410 -0.000016282 -0.000021036</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.094619"
                        y3="-0.757194"
                        z3="-1.131733"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.73064"
                        y3="-0.443889"
                        z3="0.411732"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.406232"
                        y3="-0.181773"
                        z3="0.59411"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.487315"
                        y3="-1.198367"
                        z3="-0.183415"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.156525"
                        y3="0.148823"
                        z3="0.495435"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.327512"
                        y3="-1.610259"
                        z3="-1.117848"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.817311"
                        y3="0.097493"
                        z3="1.265955"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.005262"
                        y3="-1.694947"
                        z3="-0.331523"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.978344"
                        y3="0.70502"
                        z3="1.486387"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.444104"
                        y3="1.065334"
                        z3="1.692756"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.591983"
                        y3="0.52605"
                        z3="0.8910"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.470635"
                        y3="-0.363117"
                        z3="-0.209667"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.899792"
                        y3="0.954561"
                        z3="1.270402"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.897256"
                        y3="-0.37618"
                        z3="-0.513076"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.608889"
                        y3="-0.813999"
                        z3="-0.911216"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.038095"
                        y3="0.51393"
                        z3="0.584484"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.011544"
                        y3="-1.675221"
                        z3="-2.270951"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.639442"
                        y3="-1.980883"
                        z3="0.588545"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-6.432958"
                        y3="-1.117241"
                        z3="-0.750428"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.093776"
                        y3="0.940534"
                        z3="-0.275915"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.955546"
                        y3="0.44114"
                        z3="1.202472"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.527695"
                        y3="-2.591815"
                        z3="-1.586804"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.224366"
                        y3="-0.866108"
                        z3="-1.931288"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.544841"
                        y3="1.117477"
                        z3="1.586768"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.918206"
                        y3="-0.52622"
                        z3="2.182952"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.056306"
                        y3="-2.547096"
                        z3="0.384053"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.142158"
                        y3="-1.866461"
                        z3="-0.994743"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.637513"
                        y3="1.253326"
                        z3="2.179099"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.475504"
                        y3="-0.698556"
                        z3="-0.509211"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.984047"
                        y3="1.642688"
                        z3="2.117796"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.482288"
                        y3="-1.497258"
                        z3="-1.756661"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.043131"
                        y3="0.8381"
                        z3="0.871057"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.052519"
                        y3="-1.832911"
                        z3="-2.588728"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.429695"
                        y3="-1.232208"
                        z3="-3.102344"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.559998"
                        y3="-2.642139"
                        z3="-1.9757"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.16199999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18N2O2/c1-18-13-7-5-12(6-8-13)14(17)11-15-16-9-3-2-4-10-16/h5-8,11H,2-4,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,5,6,7,13,14,16,17,8,9,10,12,15,11,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:36O1ONN2CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s3s6;s3s7;s4;s1s10;s11;s12;s12;s2;s13s15;s14s15;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
