<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200075</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.12492"
                        y3="1.28178"
                        z3="-1.14033"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.43749"
                        y3="-0.88177"
                        z3="0.19052"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.10733"
                        y3="0.19915"
                        z3="0.63844"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.10034"
                        y3="2.23912"
                        z3="-0.27292"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.15252"
                        y3="-0.79427"
                        z3="0.04719"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.83717"
                        y3="-1.94618"
                        z3="-0.70998"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.30392"
                        y3="0.09238"
                        z3="-0.91649"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.99115"
                        y3="-2.54315"
                        z3="0.10438"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.33174"
                        y3="-0.3397"
                        z3="1.28568"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.00664"
                        y3="-1.45692"
                        z3="0.47763"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.22618"
                        y3="1.30042"
                        z3="-0.25801"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.0278"
                        y3="0.48473"
                        z3="-0.32321"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.07815"
                        y3="-0.4494"
                        z3="-0.38635"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.21443"
                        y3="1.73038"
                        z3="0.27364"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.31001"
                        y3="-0.09032"
                        z3="0.16589"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.46421"
                        y3="2.0652"
                        z3="0.82105"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.52148"
                        y3="1.16638"
                        z3="0.7764"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.36345"
                        y3="-2.19089"
                        z3="-0.42188"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.53602"
                        y3="-1.19517"
                        z3="0.89007"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.22787"
                        y3="-1.58546"
                        z3="-1.68346"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.09268"
                        y3="-2.72786"
                        z3="-0.94881"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.18566"
                        y3="-0.33472"
                        z3="-1.9357"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.48733"
                        y3="-3.34222"
                        z3="-0.4788"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.60147"
                        y3="-3.02964"
                        z3="1.01966"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.01419"
                        y3="-0.71785"
                        z3="2.28473"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.04243"
                        y3="0.50166"
                        z3="1.46615"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.83877"
                        y3="-1.89042"
                        z3="1.06321"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.46892"
                        y3="-1.03499"
                        z3="-0.4370"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.92773"
                        y3="-1.41393"
                        z3="-0.85463"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.38943"
                        y3="2.44268"
                        z3="0.31001"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.97739"
                        y3="3.02299"
                        z3="-0.90687"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.60135"
                        y3="3.04233"
                        z3="1.28602"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.49762"
                        y3="1.40172"
                        z3="1.1930"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.38138"
                        y3="-2.57064"
                        z3="-0.2614"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.62821"
                        y3="-2.8122"
                        z3="0.09665"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.14438"
                        y3="-2.09994"
                        z3="-1.48948"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" 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/c1-17-11-6-4-5-10(9-11)13-12-7-2-3-8-16(12)14(15)18-13/h4-6,9,12-13,15H,2-3,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,10,16,14,17,6,9,13,12,15,5,7,11,4,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3,14.3,15.2/rA:36OONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s5;s6;s3;s8s9;s1s3s4;s7;s12;s12;s2s13;s14;s15s16;s2;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s4;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-7167.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=000200075.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000200075</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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 16 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">7 11 15 18 5 9 11 11 31 6 7 19 8 20 21 12 22 10 23 24 10 25 26 27 28 13 14 15 29 16 30 17 17 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4625 1.4112 1.3778 1.4472 1.4994 1.4861 1.425 1.2828 1.0156 1.5391 1.5604 1.1186 1.5334 1.1092 1.1056 1.5098 1.1114 1.5331 1.1067 1.1074 1.5351 1.1144 1.116 1.106 1.1083 1.4071 1.3938 1.3969 1.0827 1.4049 1.0906 1.4131 1.3884 1.0908 1.0871 1.0982 1.0934 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">7 15 5 5 9 11 3 3 3 6 6 7 5 5 5 8 8 20 1 1 1 5 5 12 6 6 6 10 10 23 3 3 3 10 10 25 8 8 8 9 9 27 1 1 3 7 7 13 12 12 15 12 12 16 2 2 13 14 14 17 15 15 16 2 2 2 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 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 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="69">11 18 9 11 11 31 6 7 19 7 19 19 8 20 21 20 21 21 5 12 22 12 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 3 4 4 13 14 14 15 29 29 16 30 30 13 17 17 17 32 32 16 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">110.6786 118.0481 117.1404 108.487 119.0459 119.3111 113.9906 102.3197 106.9358 111.3062 110.3419 111.6705 111.3999 110.1836 109.6256 109.1244 110.2581 106.1118 104.5567 110.119 103.4096 112.6233 113.9448 111.4929 110.6066 109.795 110.1921 110.0526 110.0671 106.0285 113.3823 106.1833 108.7686 110.4998 110.7202 106.995 110.6451 110.4599 110.188 109.7144 109.9198 105.8035 108.5438 122.2875 129.0268 117.9232 121.2408 120.8357 118.0269 120.4729 121.4998 119.9315 119.7827 120.2854 125.5252 112.376 122.0988 120.7043 119.4352 119.8605 118.4029 119.5034 122.0936 101.7438 110.3503 110.3715 110.9464 110.9204 112.0557</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">11 11 11 7 7 18 18 15 15 15 9 9 9 11 11 11 5 5 5 11 11 11 5 5 9 9 31 31 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 1 1 5 5 22 22 6 6 6 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 7 7 14 14 7 7 13 13 12 12 29 29 12 12 30 30 2 2 13 13 14 14 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 2 2 2 2 2 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">7 7 7 11 11 15 15 18 18 18 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 11 11 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 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">5 12 22 3 4 13 17 34 35 36 6 7 19 6 7 19 10 25 26 10 25 26 1 4 1 4 1 3 8 20 21 8 20 21 8 20 21 1 12 22 1 12 22 1 12 22 10 23 24 10 23 24 10 23 24 13 14 13 14 13 14 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 15 29 15 29 16 30 16 30 2 17 2 17 17 32 17 32 16 33 16 33 15 33 15 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">-10.02 111.2036 -129.5565 -4.7599 179.2078 -1.0479 179.0572 -179.4422 62.747 -61.6522 -41.4813 -161.7647 80.7444 96.8205 -23.4629 -140.9539 43.6697 -77.8478 167.3139 -90.1403 148.3422 33.5039 18.4254 -165.8929 155.8062 -28.5122 3.1432 -172.0127 47.0966 -74.1661 169.4114 162.1993 40.9365 -75.486 -73.2376 165.4997 49.0772 19.8171 -99.7352 131.9947 -102.3153 138.1324 9.8624 133.8726 14.3202 -113.9498 -56.2791 -177.9244 65.6496 65.5993 -56.046 -172.472 -178.2284 60.1263 -56.2997 162.4504 -17.7713 -81.2769 98.5014 48.2653 -131.9564 58.4171 -179.8929 -63.3491 179.9104 -58.3996 58.1443 -63.585 58.105 174.6489 -51.4919 -173.6198 70.4318 67.5751 -54.5527 -170.5012 -174.0618 63.8104 -52.1381 179.7915 -0.4489 0.0123 179.7718 -179.791 0.4413 -0.0192 -179.7868 -179.935 -0.0497 0.3081 -179.8067 0.0636 -179.9878 179.83 -0.2214 179.9917 -0.0888 0.0927 -179.9878 -0.0982 179.9846 179.9534 0.0362</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">216</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= 9428 LenP2D= 30812.</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= 7.00D-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 28 out of a maximum of 216</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">0.00133 0.00152 0.00417 0.00581 0.00816 0.01055 0.01171 0.01364 0.01899 0.01916 0.01995 0.02033 0.02066 0.02086 0.02098 0.02107 0.02167 0.02362 0.02443 0.02932 0.03669 0.03905 0.04038 0.04240 0.04445 0.04546 0.04893 0.05074 0.05543 0.05764 0.06169 0.06452 0.06886 0.07812 0.07915 0.08033 0.08148 0.08409 0.09103 0.09975 0.10297 0.10600 0.12052 0.12833 0.13300 0.14638 0.15534 0.15954 0.16007 0.16016 0.16025 0.16051 0.16088 0.16649 0.17556 0.19123 0.20666 0.22033 0.22740 0.23707 0.23819 0.24708 0.25038 0.25849 0.26983 0.27503 0.28214 0.28519 0.29345 0.30515 0.31805 0.31976 0.32157 0.32364 0.32578 0.32700 0.32797 0.32938 0.33028 0.33042 0.33328 0.33439 0.33956 0.34339 0.34435 0.34621 0.34790 0.34928 0.35205 0.36530 0.39267 0.40165 0.41127 0.41237 0.41775 0.42603 0.44933 0.46144 0.46327 0.48461 0.53124 0.69852</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.30376750D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00163689 0.00000118 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000237 0.00000228 0.00000228</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="210">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="210">2.85387 2.70391 2.65327 2.76723 2.79227 2.77948 2.63385 2.45308 1.95066 2.92609 2.95262 2.09253 2.92991 2.09530 2.09287 2.86752 2.08731 2.92853 2.09003 2.09848 2.92767 2.09498 2.08390 2.09130 2.09258 2.67751 2.67572 2.67684 2.07044 2.67042 2.07027 2.67671 2.66242 2.07011 2.06767 2.07832 2.09348 2.09292 1.90405 2.05322 2.08133 1.95750 2.13384 1.99028 1.93542 1.78369 1.91460 1.99548 1.90607 1.92516 1.92421 1.90416 1.91169 1.91304 1.93188 1.87810 1.81378 1.92609 1.84001 2.01807 1.93236 1.92260 1.93751 1.92045 1.90877 1.92341 1.90964 1.86249 1.93136 1.90146 1.86834 1.91706 1.94760 1.89672 1.93683 1.92692 1.91337 1.90911 1.90191 1.87447 1.89130 2.19518 2.19670 2.08002 2.10932 2.09382 2.09216 2.08040 2.11057 2.08838 2.09061 2.10409 2.17268 2.01220 2.09830 2.10839 2.09304 2.08175 2.08532 2.07204 2.12581 1.83532 1.94393 1.94357 1.91296 1.91407 1.91251 -0.23218 1.94180 -2.26577 0.02284 -3.11976 -0.02018 3.11869 -3.12612 1.08635 -1.05428 -0.88298 -3.01676 1.22385 1.78212 -0.35167 -2.39424 0.87078 -1.23858 2.99655 -1.74451 2.42932 0.38127 0.21887 -2.92172 2.86751 -0.27308 0.05348 -3.08929 0.89720 -1.20447 3.02710 2.90233 0.80065 -1.25096 -1.21466 2.96685 0.91524 0.33640 -1.77704 2.30427 -1.75586 2.41388 0.21201 2.37136 0.25792 -1.94396 -0.98511 -3.11902 1.12368 1.11122 -1.02269 -3.06317 -3.10303 1.04624 -0.99424 1.96462 -1.17051 -2.26682 0.88123 -0.06000 3.08806 0.98153 3.10132 -1.12020 3.11373 -1.04967 1.01200 -1.12675 0.99304 3.05470 -0.88297 -3.01317 1.22554 1.21710 -0.91310 -2.95757 -2.96145 1.19153 -0.85294 -3.13526 -0.00488 -0.00007 3.13031 3.13295 0.00691 -0.00213 -3.12817 3.13944 0.00070 0.00925 -3.12948 0.00374 -3.13470 3.12966 -0.00879 -3.13812 -0.00119 0.00087 3.13780 -0.00310 -3.13989 3.13536 -0.00142</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="210">0.00003 0.00010 -0.00006 -0.00002 0.00025 0.00003 -0.00015 -0.00011 -0.00001 0.00005 -0.00009 0.00004 -0.00006 0.00001 0.00002 -0.00004 0.00002 -0.00007 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00001 0.00002 0.00009 -0.00001 0.00003 -0.00002 0.00002 0.00002 0.00000 0.00003 0.00002 0.00019 -0.00011 -0.00004 0.00009 -0.00027 0.00001 -0.00015 0.00014 0.00015 -0.00056 0.00029 0.00013 0.00027 0.00009 -0.00015 -0.00007 -0.00008 -0.00006 0.00007 0.00007 0.00007 -0.00017 -0.00020 0.00018 -0.00011 -0.00009 0.00001 0.00008 0.00006 0.00006 0.00023 -0.00030 0.00016 -0.00011 0.00011 -0.00009 -0.00022 0.00015 0.00004 0.00001 0.00001 0.00002 -0.00007 0.00007 0.00000 -0.00005 0.00011 -0.00006 0.00007 -0.00005 -0.00001 0.00000 0.00005 -0.00005 -0.00004 0.00006 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00002 -0.00001 0.00130 0.00118 0.00147 -0.00095 -0.00077 0.00112 0.00138 -0.00096 -0.00101 -0.00098 0.00051 0.00116 0.00088 -0.00001 0.00065 0.00037 -0.00007 0.00012 0.00030 0.00039 0.00058 0.00076 0.00014 -0.00004 -0.00032 -0.00050 -0.00006 0.00015 -0.00020 -0.00034 -0.00023 -0.00048 -0.00062 -0.00051 -0.00049 -0.00063 -0.00052 -0.00117 -0.00121 -0.00114 -0.00080 -0.00084 -0.00077 -0.00087 -0.00091 -0.00084 -0.00022 -0.00019 -0.00021 0.00001 0.00005 0.00002 -0.00016 -0.00012 -0.00015 -0.00134 -0.00204 -0.00131 -0.00201 -0.00157 -0.00227 0.00022 0.00018 0.00032 0.00009 0.00005 0.00019 0.00024 0.00020 0.00034 -0.00027 -0.00032 -0.00035 -0.00056 -0.00062 -0.00065 -0.00068 -0.00074 -0.00077 -0.00069 -0.00048 0.00000 0.00021 0.00067 0.00061 -0.00004 -0.00009 0.00030 0.00003 0.00008 -0.00019 0.00005 0.00000 0.00010 0.00005 -0.00026 -0.00012 -0.00002 0.00012 -0.00002 -0.00016 0.00003 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="210">2.85390 2.70401 2.65321 2.76721 2.79252 2.77952 2.63370 2.45296 1.95065 2.92614 2.95253 2.09257 2.92985 2.09531 2.09289 2.86748 2.08733 2.92846 2.09001 2.09848 2.92764 2.09497 2.08392 2.09128 2.09260 2.67754 2.67569 2.67686 2.07046 2.67051 2.07026 2.67675 2.66240 2.07013 2.06768 2.07832 2.09351 2.09294 1.90424 2.05311 2.08129 1.95759 2.13357 1.99028 1.93527 1.78382 1.91475 1.99492 1.90637 1.92529 1.92448 1.90424 1.91154 1.91297 1.93180 1.87804 1.81385 1.92616 1.84009 2.01790 1.93215 1.92277 1.93741 1.92036 1.90878 1.92349 1.90969 1.86255 1.93159 1.90116 1.86850 1.91695 1.94770 1.89663 1.93660 1.92707 1.91341 1.90912 1.90192 1.87449 1.89123 2.19525 2.19670 2.07998 2.10943 2.09376 2.09223 2.08035 2.11056 2.08838 2.09066 2.10404 2.17265 2.01226 2.09827 2.10843 2.09302 2.08173 2.08529 2.07206 2.12582 1.83534 1.94391 1.94357 1.91300 1.91405 1.91250 -0.23087 1.94298 -2.26430 0.02189 -3.12053 -0.01905 3.12007 -3.12709 1.08535 -1.05526 -0.88247 -3.01560 1.22473 1.78211 -0.35102 -2.39387 0.87071 -1.23847 2.99685 -1.74412 2.42989 0.38202 0.21901 -2.92176 2.86719 -0.27358 0.05342 -3.08914 0.89700 -1.20481 3.02688 2.90185 0.80003 -1.25147 -1.21515 2.96622 0.91472 0.33523 -1.77826 2.30312 -1.75665 2.41305 0.21124 2.37049 0.25701 -1.94480 -0.98533 -3.11921 1.12347 1.11123 -1.02265 -3.06316 -3.10319 1.04612 -0.99439 1.96328 -1.17255 -2.26814 0.87922 -0.06157 3.08579 0.98175 3.10150 -1.11988 3.11382 -1.04962 1.01219 -1.12651 0.99324 3.05505 -0.88324 -3.01349 1.22519 1.21654 -0.91371 -2.95822 -2.96214 1.19080 -0.85371 -3.13595 -0.00536 -0.00007 3.13052 3.13362 0.00753 -0.00216 -3.12826 3.13973 0.00073 0.00933 -3.12967 0.00379 -3.13471 3.12976 -0.00874 -3.13838 -0.00131 0.00085 3.13792 -0.00312 -3.14005 3.13539 -0.00154</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">0.000077 0.000013 0.006035 0.001637</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">-2.167401e-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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 16 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">7 11 15 18 5 9 11 11 31 6 7 19 8 20 21 12 22 10 23 24 10 25 26 27 28 13 14 15 29 16 30 17 17 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.5102 1.4308 1.4041 1.4644 1.4776 1.4708 1.3938 1.2981 1.0322 1.5484 1.5625 1.1073 1.5504 1.1088 1.1075 1.5174 1.1046 1.5497 1.106 1.1105 1.5493 1.1086 1.1028 1.1067 1.1073 1.4169 1.4159 1.4165 1.0956 1.4131 1.0955 1.4165 1.4089 1.0955 1.0942 1.0998 1.1078 1.1075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">7 15 5 5 9 11 3 3 3 6 6 7 5 5 5 8 8 20 1 1 1 5 5 12 6 6 6 10 10 23 3 3 3 10 10 25 8 8 8 9 9 27 1 1 3 7 7 13 12 12 15 12 12 16 2 2 13 14 14 17 15 15 16 2 2 2 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 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 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="69">11 18 9 11 11 31 6 7 19 7 19 19 8 20 21 20 21 21 5 12 22 12 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 3 4 4 13 14 14 15 29 29 16 30 30 13 17 17 17 32 32 16 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">109.0939 117.6407 119.2517 112.1562 122.2598 114.0344 110.8912 102.1977 109.6983 114.3326 109.21 110.3036 110.2492 109.1001 109.532 109.6091 110.6887 107.6073 103.922 110.3568 105.425 115.6271 110.7159 110.1567 111.0114 110.0337 109.3647 110.203 109.414 106.7127 110.6587 108.9454 107.048 109.8393 111.589 108.6741 110.972 110.4044 109.6279 109.3842 108.9716 107.3994 108.3635 125.7748 125.8617 119.1766 120.8553 119.967 119.8719 119.1981 120.9268 119.6552 119.7832 120.5556 124.4856 115.2908 120.2235 120.8018 119.9223 119.2756 119.4803 118.719 121.8001 105.156 111.3793 111.3584 109.6047 109.6683 109.5789</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="102">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">11 11 11 7 7 18 18 15 15 15 9 9 9 11 11 11 5 5 5 11 11 11 5 5 9 9 31 31 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 1 1 5 5 22 22 6 6 6 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 7 7 14 14 7 7 13 13 12 12 29 29 12 12 30 30 2 2 13 13 14 14 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 2 2 2 2 2 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">7 7 7 11 11 15 15 18 18 18 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 11 11 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 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">5 12 22 3 4 13 17 34 35 36 6 7 19 6 7 19 10 25 26 10 25 26 1 4 1 4 1 3 8 20 21 8 20 21 8 20 21 1 12 22 1 12 22 1 12 22 10 23 24 10 23 24 10 23 24 13 14 13 14 13 14 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 15 29 15 29 16 30 16 30 2 17 2 17 17 32 17 32 16 33 16 33 15 33 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">-13.3027 111.2568 -129.819 1.3084 -178.7491 -1.156 178.6876 -179.1137 62.2435 -60.4059 -50.5908 -172.8479 70.1215 102.1079 -20.1492 -137.1799 49.8919 -70.9656 171.6898 -99.9528 139.1897 21.845 12.5403 -167.4021 164.2961 -15.6463 3.0643 -177.003 51.406 -69.0112 173.4401 166.2912 45.8739 -71.6748 -69.5948 169.9879 52.4392 19.2745 -101.817 132.0247 -100.6031 138.3054 12.1471 135.8692 14.7777 -111.3806 -56.4425 -178.7068 64.3822 63.6683 -58.596 -175.507 -177.7905 59.9451 -56.9658 112.5644 -67.0653 -129.8795 50.4908 -3.4375 176.9328 56.2376 177.6923 -64.1828 178.4035 -60.1418 57.983 -64.558 56.8968 175.0216 -50.5905 -172.6419 70.2183 69.7347 -52.3166 -169.4564 -169.6788 68.2699 -48.87 -179.637 -0.2793 -0.004 179.3537 179.5049 0.396 -0.1219 -179.2308 179.8766 0.0403 0.5302 -179.306 0.2143 -179.6053 179.3162 -0.5034 -179.8011 -0.0682 0.0497 179.7825 -0.1779 -179.9022 179.6429</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.124922"
                                 y3="1.281781"
                                 z3="-1.140327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.43749"
                                 y3="-0.881765"
                                 z3="0.190521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.107334"
                                 y3="0.199153"
                                 z3="0.638437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.100339"
                                 y3="2.239124"
                                 z3="-0.272919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.152523"
                                 y3="-0.794273"
                                 z3="0.04719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.837172"
                                 y3="-1.946182"
                                 z3="-0.709976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.303915"
                                 y3="0.092381"
                                 z3="-0.916493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.991149"
                                 y3="-2.543152"
                                 z3="0.104376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.331737"
                                 y3="-0.339699"
                                 z3="1.285675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.006643"
                                 y3="-1.456921"
                                 z3="0.477631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.226175"
                                 y3="1.300422"
                                 z3="-0.258006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.027796"
                                 y3="0.48473"
                                 z3="-0.323211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.078149"
                                 y3="-0.449404"
                                 z3="-0.386353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.214431"
                                 y3="1.730378"
                                 z3="0.273637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.310007"
                                 y3="-0.090324"
                                 z3="0.165885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.464209"
                                 y3="2.065198"
                                 z3="0.82105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.52148"
                                 y3="1.166382"
                                 z3="0.7764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.363453"
                                 y3="-2.190893"
                                 z3="-0.421876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.536018"
                                 y3="-1.195173"
                                 z3="0.890065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.227867"
                                 y3="-1.585464"
                                 z3="-1.683458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.092678"
                                 y3="-2.727856"
                                 z3="-0.94881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.185661"
                                 y3="-0.334715"
                                 z3="-1.935702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.487332"
                                 y3="-3.342219"
                                 z3="-0.478799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.601466"
                                 y3="-3.02964"
                                 z3="1.01966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.014186"
                                 y3="-0.717846"
                                 z3="2.284733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.042432"
                                 y3="0.501655"
                                 z3="1.466151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.838769"
                                 y3="-1.890415"
                                 z3="1.063208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.468916"
                                 y3="-1.034986"
                                 z3="-0.436996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.92773"
                                 y3="-1.41393"
                                 z3="-0.85463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.389434"
                                 y3="2.442684"
                                 z3="0.310011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.97739"
                                 y3="3.022987"
                                 z3="-0.906869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.60135"
                                 y3="3.04233"
                                 z3="1.286022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.497623"
                                 y3="1.401719"
                                 z3="1.192997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.381384"
                                 y3="-2.570635"
                                 z3="-0.2614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.628213"
                                 y3="-2.812199"
                                 z3="0.096649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.144376"
                                 y3="-2.099937"
                                 z3="-1.489475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" 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/c1-17-11-6-4-5-10(9-11)13-12-7-2-3-8-16(12)14(15)18-13/h4-6,9,12-13,15H,2-3,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,10,16,14,17,6,9,13,12,15,5,7,11,4,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3,14.3,15.2/rA:36OONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s5;s6;s3;s8s9;s1s3s4;s7;s12;s12;s2s13;s14;s15s16;s2;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s4;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 6.114942 0.000000 2.302437 6.648589 0.000000 2.360334 8.171511 2.445017 0.000000 2.391853 5.592535 1.499377 3.619110 0.000000 3.333504 6.427695 2.548268 4.393563 1.539136 0.000000 1.462473 4.965417 2.383596 3.583669 1.560441 2.559153 0.000000 4.434208 7.612641 2.930288 4.798379 2.538187 1.533364 3.899927 0.000000 3.658513 7.864737 1.486083 3.022100 2.547441 2.965996 3.768812 2.523227 0.000000 4.292155 8.468567 2.525037 3.878848 2.961483 2.521188 4.249013 1.533116 1.535128 0.000000 1.411239 7.026204 1.424965 1.282789 2.373525 3.300915 2.363906 3.935679 2.509027 3.363654 0.000000 2.436630 3.709076 3.291711 4.485747 2.554767 3.777163 1.509760 5.050032 4.719505 5.454992 3.355284 0.000000 3.718218 2.467024 4.357647 5.835905 3.277825 4.204143 2.499762 5.506576 5.663442 6.227861 4.648179 1.407066 0.000000 2.770037 4.149495 3.675847 4.378902 3.468085 4.878203 2.530774 5.998217 5.096772 6.120466 3.507888 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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">1.13238 0.85928 0.94839 0.90519 1.07563 1.14035 1.21310 0.25381 0.33775 0.39502 1.13228 0.85938 0.94360 0.89281 1.14824 1.03702 1.26570 0.35339 0.19444 0.43485 1.15932 0.83092 0.82901 0.74280 1.00198 0.95646 1.08252 0.15882 0.12611 0.25469 1.15955 0.83069 0.86707 0.71947 1.04470 0.92097 1.02841 0.37010 0.11820 0.30217 1.17439 0.81404 0.73314 0.58153 0.84335 0.85547 0.88526 0.06162 0.05033 0.14021 1.17427 0.81419 0.72448 0.61839 0.89438 0.88770 0.89051 0.13460 0.10811 0.16132 1.17441 0.81384 0.74101 0.66141 0.86080 0.76782 0.93845 0.04576 0.04339 0.18912 1.17427 0.81425 0.72184 0.62724 0.87252 0.89059 0.90446 0.09191 0.14854 0.17567 1.17432 0.81426 0.73192 0.64843 0.82137 0.92223 0.88845 0.13554 0.14521 0.14822 1.17427 0.81428 0.72454 0.61387 0.88814 0.87198 0.91107 0.13325 0.07762 0.17205 1.17454 0.81421 0.79160 0.18161 0.81088 0.89043 0.78964 0.15319 0.07406 0.19291 1.17435 0.81382 0.75711 0.38085 0.88949 0.91225 0.80502 -0.16524 -0.16433 0.09099 1.17422 0.81401 0.73874 0.54678 0.90135 0.92183 0.85212 0.12048 0.23312 0.28376 1.17431 0.81402 0.74705 0.56047 0.92726 0.90770 0.80837 0.11970 0.15295 0.19094 1.17444 0.81395 0.77837 0.29059 0.83283 0.87034 0.84516 0.01021 -0.08459 0.13293 1.17439 0.81409 0.75601 0.50990 0.90965 0.91751 0.79186 -0.04090 0.14476 0.22008 1.17432 0.81408 0.74973 0.55065 0.93832 0.88587 0.81724 0.15208 0.08133 0.22029 1.17432 0.81428 0.75137 0.67955 0.98347 0.74293 0.92703 0.22364 0.08079 0.16215 0.51152 0.22588 0.51282 0.27218 0.51431 0.27759 0.51284 0.26132 0.51505 0.26236 0.51396 0.28696 0.51217 0.27357 0.50373 0.23610 0.51302 0.27807 0.51155 0.26884 0.52065 0.22969 0.51452 0.22334 0.50073 0.24129 0.51849 0.25084 0.51429 0.22691 0.51390 0.23978 0.51771 0.26280 0.51723 0.26017</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8265 -4.8392 -0.7910</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9726</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.3786 -98.4000 -107.1803</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5760 1.6662 2.6582</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.0589 6.9196 -1.8607 -3.5760 1.6662 2.6582</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-23.9227 25.8176 -7.9769 -33.2755 -47.9751 -7.0366 1.8340 2.7886 -4.5957 -22.9911</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5243.4525 -1477.3648 -431.2187 47.8042 25.7783 118.8851 -43.2360 -4.4961 -38.2438 -1026.1533 -910.7350 -327.3067 13.4904 -47.3605 21.7347</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="0.848216"
                                 y3="0.683391"
                                 z3="-1.499432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.807927"
                                 y3="-0.462533"
                                 z3="-0.28434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.235775"
                                 y3="0.275831"
                                 z3="0.276818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.860202"
                                 y3="2.021435"
                                 z3="-1.243218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.320986"
                                 y3="-0.884535"
                                 z3="0.282575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.062604"
                                 y3="-2.174441"
                                 z3="-0.146087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.201127"
                                 y3="-0.426966"
                                 z3="-0.706272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.355297"
                                 y3="-2.353565"
                                 z3="0.691008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.525075"
                                 y3="0.17809"
                                 z3="0.977903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.275339"
                                 y3="-1.112916"
                                 z3="0.564867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.060326"
                                 y3="1.077906"
                                 z3="-0.849456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.082695"
                                 y3="0.063039"
                                 z3="-0.06263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.321683"
                                 y3="-0.463039"
                                 z3="-0.504997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.05444"
                                 y3="1.039301"
                                 z3="0.962542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.529638"
                                 y3="-0.010413"
                                 z3="0.080251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.266086"
                                 y3="1.485142"
                                 z3="1.537057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.502961"
                                 y3="0.966724"
                                 z3="1.105356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.89732"
                                 y3="-1.451977"
                                 z3="-1.360141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.902819"
                                 y3="-1.025112"
                                 z3="1.298217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.322639"
                                 y3="-2.103055"
                                 z3="-1.221582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.391407"
                                 y3="-3.04643"
                                 z3="-0.02087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.02049"
                                 y3="-1.221865"
                                 z3="-1.440484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.894035"
                                 y3="-3.263213"
                                 z3="0.366162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.085304"
                                 y3="-2.505989"
                                 z3="1.757313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.340839"
                                 y3="0.172785"
                                 z3="2.071089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.101897"
                                 y3="1.08228"
                                 z3="0.721436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.1748"
                                 y3="-1.233599"
                                 z3="1.198203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.619331"
                                 y3="-1.009886"
                                 z3="-0.482641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.329569"
                                 y3="-1.21009"
                                 z3="-1.306404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.095634"
                                 y3="1.453255"
                                 z3="1.293506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.528578"
                                 y3="2.533478"
                                 z3="-2.075905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.249726"
                                 y3="2.2450"
                                 z3="2.325959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.450814"
                                 y3="1.301271"
                                 z3="1.537611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.97291"
                                 y3="-1.644395"
                                 z3="-1.485185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.380612"
                                 y3="-2.393133"
                                 z3="-1.087174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.476592"
                                 y3="-1.058479"
                                 z3="-2.306057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" 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/c1-17-11-6-4-5-10(9-11)13-12-7-2-3-8-16(12)14(15)18-13/h4-6,9,12-13,15H,2-3,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,10,16,14,17,6,9,13,12,15,5,7,11,4,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3,14.3,15.2/rA:36OONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s5;s6;s3;s8s9;s1s3s4;s7;s12;s12;s2s13;s14;s15s16;s2;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s4;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 5.897587 0.000000 2.290522 7.104493 0.000000 2.429835 8.117250 2.397405 0.000000 2.420218 6.169526 1.477606 3.625175 0.000000 3.387253 7.081944 2.492522 4.409675 1.548420 0.000000 1.510205 5.026919 2.366470 3.654266 1.562457 2.613919 0.000000 4.506283 8.435966 2.887664 4.809051 2.542299 1.550442 3.951324 0.000000 3.682131 8.452371 1.470839 2.961984 2.543749 2.989410 3.775071 2.553509 0.000000 4.385570 9.146031 2.484233 3.885349 2.976583 2.555091 4.322676 1.549710 1.549255 0.000000 1.430847 7.061530 1.393772 1.298113 2.383127 3.327535 2.396198 3.978061 2.508864 3.421446 0.000000 2.485489 3.768652 3.342566 4.558019 2.606674 3.860853 1.517425 5.109180 4.725197 5.521336 3.395237 0.000000 3.514464 2.496016 4.682690 5.793920 3.750596 4.720136 2.531083 6.101854 6.065856 6.714734 4.657807 1.416876 0.000000 3.131786 4.230708 3.446537 4.599390 3.131477 4.612283 2.551730 5.570551 4.659814 5.761660 3.603692 1.415931 2.452876 0.000000 4.705568 1.404052 5.775860 6.834474 4.932908 6.000618 3.835459 7.298336 7.114091 7.897344 5.770312 2.452212 1.416524 2.829655 0.000000 4.422889 3.684004 4.828809 5.856311 4.478413 5.912959 3.843933 6.859403 5.963102 7.105301 4.957735 2.445770 2.822851 1.413128 2.440396 0.000000 5.079167 2.382639 5.839255 6.864259 5.232073 6.512183 4.352543 7.630969 7.073292 8.069633 5.897781 2.835229 2.456191 2.453756 1.416457 1.408894 0.000000 6.131099 1.464355 7.519707 8.500435 6.456612 7.101860 5.241407 8.551360 8.891585 9.378608 7.420913 4.304668 2.888455 5.135080 2.454259 4.893242 3.724651 0.000000 3.278538 5.952613 2.124260 4.423991 1.107319 2.179925 2.206383 2.854494 2.902848 3.452450 3.221027 2.641636 3.736967 2.864496 4.707412 4.049738 4.838956 6.394583 0.000000 3.164713 7.376632 2.812801 4.159430 2.179585 1.108785 2.752387 2.187953 3.389278 2.825742 3.213378 4.198981 4.977236 5.103867 6.350045 6.445281 6.983967 7.250580 3.086623 0.000000 4.048799 6.721434 3.440784 5.416156 2.184223 1.107497 2.957725 2.200840 3.993447 3.521169 4.259596 3.973881 4.549212 4.862352 5.783106 6.028229 6.428734 6.624501 2.462608 1.788536 0.000000 2.094785 4.983252 3.206704 4.342383 2.209589 2.630997 1.104557 4.149692 4.514366 4.742094 3.157223 2.162809 2.597392 3.457811 4.011779 4.608291 4.837233 4.882917 2.896843 2.512900 2.708837 0.000000 5.322888 9.164666 3.909301 5.620179 3.505093 2.191338 4.778282 1.105994 3.514673 2.192864 4.866778 6.001305 6.872775 6.584428 8.110079 7.865428 8.553029 9.140493 3.850350 2.517178 2.541640 4.770176 0.000000 5.077706 8.405186 3.263753 5.436122 2.813678 2.186041 4.325513 1.110466 2.829339 2.186038 4.548640 5.223439 6.207029 5.508014 7.266216 6.679447 7.475962 8.634335 2.677127 3.101263 2.514618 4.639056 1.778408 0.000000 4.384349 8.506119 2.109785 3.825330 2.897674 3.472639 4.234528 2.878763 1.108615 2.189754 3.314897 4.912479 6.253371 4.614998 7.155450 5.783172 6.957052 9.070857 2.824223 4.130117 4.305802 5.057146 3.875420 2.709166 0.000000 3.959522 9.098517 2.080975 2.506727 3.434302 3.939232 4.419523 3.516158 1.102751 2.207596 2.575992 5.341686 6.719712 5.162150 7.735983 6.432632 7.615419 9.578169 3.874001 4.133696 4.994400 5.193945 4.364944 3.870682 1.796651 0.000000 5.447148 10.121626 3.430043 4.681148 3.976444 3.518248 5.386567 2.195943 2.182428 1.106666 4.385876 6.513618 7.726054 6.635137 8.860770 7.929260 8.952853 10.394249 4.278235 3.840070 4.368817 5.826993 2.540076 2.509497 2.470477 2.596482 0.000000 4.257037 9.445216 2.812682 3.586351 3.388266 2.829542 4.462100 2.186483 2.177583 1.107347 3.322940 5.817274 6.962558 6.203176 8.229307 7.596928 8.508839 9.567240 4.121183 2.648745 3.844508 4.742398 2.514758 3.099832 3.091082 2.468743 1.784329 0.000000 3.704166 2.783112 5.055385 6.113957 3.994670 4.644081 2.716222 6.133098 6.435988 6.865560 4.971409 2.173137 1.095628 3.440033 2.191393 3.918364 3.454266 2.579678 4.155309 4.737892 4.344008 2.312998 6.763582 6.355043 6.743391 7.122559 7.911332 7.000420 0.000000 3.046973 5.325932 2.802757 3.936339 2.914456 4.459887 2.760871 5.173374 3.851646 5.120698 3.062897 2.178553 3.444139 1.095538 3.925137 2.184307 3.447026 6.207931 2.671935 4.982073 4.917931 3.825783 6.246798 5.099911 3.748811 4.252547 5.916565 5.608266 4.340899 0.000000 2.564910 8.124660 3.273837 1.032245 4.324757 5.109386 4.007138 5.676483 3.983290 4.829186 1.960134 4.816393 5.913704 4.929781 6.915373 6.094367 6.996757 8.458140 5.166368 4.719080 6.054065 4.583024 6.436598 6.356078 4.840475 3.522275 5.649172 4.411934 6.181264 4.405258 0.000000 5.164251 4.548493 5.310021 6.237016 5.169080 6.651215 4.726574 7.432102 6.279944 7.546755 5.479227 3.439225 3.918286 2.177458 3.430491 1.095453 2.166670 5.853607 4.657083 7.238588 6.838471 5.583434 8.480979 7.166435 5.967701 6.653535 8.276235 8.103484 5.013789 2.516532 6.503216 0.000000 6.138821 2.560867 6.881250 7.855100 6.298138 7.572319 5.446316 8.660827 8.074008 9.106057 6.938511 3.929149 3.437766 3.454662 2.166328 2.192452 1.094162 4.022027 5.842153 8.067357 7.447343 5.904493 9.583491 8.446098 7.891004 8.594357 9.959579 9.575510 4.346841 4.364663 7.955360 2.521290 0.000000 7.207395 2.048417 8.612458 9.566647 7.543427 8.163554 6.340944 9.604904 9.979978 10.464789 8.505761 5.371518 3.960787 6.114323 3.330175 5.715636 4.430519 1.099798 7.443553 8.312400 7.638264 5.967565 10.168808 9.659575 10.133862 10.667975 11.473481 10.658483 3.673489 7.201315 9.490990 6.596538 4.486761 0.000000 6.080756 2.134094 7.263637 8.481872 6.054775 6.515251 5.000323 7.937744 8.565956 8.904700 7.320540 4.237774 2.881559 5.200612 2.786466 5.137979 4.106836 1.107824 5.956191 6.710870 5.905929 4.528505 8.446242 7.990228 8.728079 9.343582 9.893097 9.125667 2.377905 6.230841 8.543184 6.140231 4.532444 1.804005 0.000000 5.660242 2.133606 7.314882 8.027705 6.351629 6.976527 4.983892 8.485171 8.737286 9.210943 7.029732 4.220108 2.870889 5.176442 2.773019 5.111348 4.084991 1.107524 6.475336 6.963963 6.603593 4.542330 9.059195 8.705662 9.043653 9.345536 10.269367 9.277016 2.373184 6.201489 7.875757 6.109622 4.510307 1.804466 1.810025 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8650347 0.2132368 0.1999110</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="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= 9337 LenP2D= 30448.</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= 6.69D-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= 211 212 212 212 212 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">-802.831763106879</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.850057824665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018294717786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.068091012921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.218033188256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.056375843644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011715169277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.154347018501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097971174856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.160240661694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005893643193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.160714542635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000473880941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.160848824200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134281565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.160852507927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003683726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.160779197752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000073310175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.160779304712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.160779634603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000329891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.160779806933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.160779821865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.160779822242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.160779822345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.160779822316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-803.160779822</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.997238540408e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.532037050815e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.598957244897e+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=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   939524096 MDV=   664728149</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728149 LenY=   664681052</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">-3.25169030e-01 -1.90389737e+00 -3.11192155e-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">0.000423759 0.006282958 -0.008042256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011454800 -0.003362142 0.001999717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012566533 0.003944873 -0.023837922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019204926 -0.007071623 0.020104200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003478683 -0.002834964 0.007268996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001849995 -0.002310444 -0.002931893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004839353 0.001188018 0.000357449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003505007 -0.009483887 -0.002516537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000461721 0.010129585 0.015746575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005585749 0.000008023 -0.001269460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005801548 0.000984291 0.006070456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003849974 -0.004263847 -0.007991052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000304856 0.002433572 0.000987890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007033342 0.008734855 0.002742380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009049588 0.007370212 0.007310706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001355296 0.010220673 0.004702125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001125775 -0.000353111 -0.000530951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012737958 0.003127360 0.005393479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002247763 0.001133492 -0.008099755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000307464 0.002244408 0.000959936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002565174 0.000054456 0.000588265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001923426 -0.006794169 0.007273225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000077315 -0.000335464 -0.000112191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000773734 0.000473037 0.002047632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003189284 -0.001115601 -0.003114221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008159466 -0.003089722 -0.003436857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000454011 0.000499779 0.002211577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001831697 0.000814907 -0.000602232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001195972 -0.007495203 -0.004315553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001075894 0.000964164 -0.001105417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004684381 0.004280260 -0.009195523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000665308 0.002969893 0.001458118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004284215 -0.000563363 0.000934694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000788039 -0.007548904 -0.003570233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005705944 -0.007866487 0.001010572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002536513 -0.003369882 -0.008495939</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.023837922</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006127662</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">-803.173052230848</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173236399846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000184168999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173235824533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000575314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173237482399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001657866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173262657637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025175239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173262799992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173262937278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173263131283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173263154233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173263154728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173263154820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173263154822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-803.173263155</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.992279935036e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.501042495218e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.583764551776e+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=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   939524096 MDV=   664728149</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728149 LenY=   664681052</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">-18.795537 -18.786109 -14.018777 -13.954398 -10.002394 -9.968218 -9.968138 -9.954520 -9.950138 -9.926492 -9.920337 -9.911502 -9.909947 -9.905620 -9.905492 -9.903508 -9.901388 -9.897642 -0.979856 -0.971105 -0.860053 -0.803229 -0.780204 -0.726170 -0.717091 -0.693190 -0.683005 -0.646810 -0.627996 -0.595348 -0.576171 -0.549893 -0.538872 -0.529020 -0.497696 -0.480941 -0.453224 -0.449385 -0.434345 -0.427225 -0.422893 -0.416070 -0.410640 -0.405085 -0.401780 -0.388967 -0.374181 -0.368973 -0.356217 -0.353943 -0.342091 -0.335270 -0.328527 -0.322885 -0.312674 -0.307902 -0.296701 -0.292649 -0.287004 -0.284521 -0.275082 -0.232073 -0.218604 -0.207609 -0.195696 -0.179290 -0.048555 -0.032056 0.018610 0.039977 0.048267 0.076269 0.084881 0.086521 0.094253 0.095966 0.099013 0.103390 0.107344 0.116568 0.123042 0.129400 0.137385 0.144421 0.146669 0.155217 0.157122 0.163135 0.164912 0.166176 0.174532 0.176493 0.188624 0.193703 0.196315 0.210352 0.216212 0.221138 0.227934 0.230375 0.235396 0.237571 0.256781 0.263661 0.273439 0.275953 0.280687 0.284389 0.290357 0.298959 0.303535 0.307706 0.313175 0.321423 0.322548 0.335803 0.349173 0.358608 0.361224 0.365327 0.373754 0.383133 0.392236 0.396612 0.406750 0.409979 0.413328 0.418001 0.424587 0.431710 0.434185 0.438090 0.448328 0.456227 0.464962 0.466365 0.485873 0.497612 0.521673 0.529922 0.534738 0.569044 0.576331 0.581221 0.597938 0.616972 0.623463 0.642126 0.652679 0.658625 0.687103 0.695186 0.746555 0.762237 0.780332 0.791566 0.802654 0.812338 0.850034 0.857673 0.872215 0.889083 0.902910 0.913975 0.934147 0.938423 0.945171 0.976436 0.993156 1.005286 1.015227 1.027206 1.033566 1.039506 1.050528 1.067223 1.071847 1.092195 1.101910 1.108131 1.122624 1.144933 1.152917 1.176931 1.192489 1.213847 1.244475 1.248183 1.302066 1.318751 1.378690 1.396771 1.415501 1.450615 1.496001 1.543794 1.767633 1.788903 22.307555 22.417691 22.481863 22.508606 22.533706 22.556965 22.574938 22.603216 22.650800 22.658498 22.664872 22.673513 22.714185 22.784454 31.504757 31.559480 41.544943 41.557259</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">29.116501 29.116203 22.045819 22.047702 15.958476 15.957429 15.956740 15.958341 15.958031 15.958440 15.954350 15.953312 15.955661 15.954616 15.957080 15.958430 15.954212 15.958020 2.262786 2.538526 2.087016 1.862897 1.606170 1.546664 1.599720 1.561668 1.660885 1.625963 1.663237 1.599566 1.478153 1.438423 1.470731 1.701208 1.400831 1.354804 1.325376 1.401042 1.414227 1.458516 1.262388 1.163779 1.310365 1.286983 1.179955 1.243160 1.370590 1.325107 1.397272 1.279869 1.217926 1.333169 1.439515 1.369989 1.481026 1.402205 1.609564 1.551062 1.331965 1.995367 1.611990 1.238253 2.116873 1.828481 1.714813 1.774557 1.552309 1.551947 2.098948 1.900673 2.017541 1.327453 1.235229 1.355921 1.270550 1.388498 1.146112 1.401231 1.494201 1.434705 1.688099 1.125490 1.388472 1.226448 1.150501 1.537402 1.287308 1.364938 1.262458 1.672730 1.550558 1.645412 1.544552 1.543705 1.812980 1.620112 1.267034 1.302613 1.223082 1.600656 1.248015 1.520842 1.508970 1.439062 1.447526 1.307091 1.536390 1.494654 1.517416 1.944792 1.446963 1.569335 1.864224 1.458232 1.887281 1.606891 1.626546 1.728429 1.778519 1.765721 2.086512 1.576263 2.234497 1.983158 1.915855 2.132536 1.856262 2.067171 2.235906 1.948603 2.265824 1.936321 2.155468 2.100584 1.764445 1.895810 2.033081 1.911207 2.157754 2.200365 1.958001 2.662563 2.332851 2.355801 1.966113 2.977380 2.150454 2.087684 1.991106 2.089786 2.568703 2.369136 2.522512 2.244627 2.453651 2.681083 2.405723 2.645083 2.733477 2.719095 2.712223 2.835786 2.759743 2.803900 2.888276 2.886122 2.994547 2.900632 2.905782 2.841947 2.916501 2.969646 2.788537 2.857296 2.853412 2.723272 2.812746 2.794408 2.959853 2.640926 2.696684 2.832653 2.747404 2.681021 2.750900 2.774644 2.753848 3.010128 2.880717 2.944962 2.951825 3.124391 3.129541 3.216796 3.010762 3.909224 5.298537 5.342000 57.408557 57.397177 57.418338 57.391129 57.412098 57.406932 57.412449 57.401745 57.397130 57.374684 57.382650 57.392063 57.397755 57.383511 80.072122 80.069558 105.843506 105.841827</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.992279935036D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7970.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 16:16:52 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">-0.260900 -0.261702 -0.142638 -0.361340 -0.139336 -0.407944 -0.236003 -0.421299 -0.429959 -0.381080 0.126931 0.505678 -0.586413 -0.402770 0.335761 -0.197345 -0.383903 -0.539521 0.262595 0.215000 0.208103 0.225841 0.222583 0.199074 0.214260 0.260171 0.208911 0.219605 0.249657 0.262142 0.257980 0.230668 0.258794 0.246319 0.219486 0.222593</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">-9.96822 -9.96814 -9.95452 -9.95014 -9.92649 -9.92034 -9.91150 -9.90995 -9.90562 -9.90549 -9.90351 -9.90139 -9.89764 -0.97986 -0.97111 -0.86005 -0.80323 -0.78020 -0.72617 -0.71709 -0.69319 -0.68300 -0.64681 -0.62800 -0.59535 -0.57617 -0.54989 -0.53887 -0.52902 -0.49770 -0.48094 -0.45322 -0.44938 -0.43434 -0.42723 -0.42289 -0.41607 -0.41064 -0.40509 -0.40178 -0.38897 -0.37418 -0.36897 -0.35622 -0.35394 -0.34209 -0.33527 -0.32853 -0.32288 -0.31267 -0.30790 -0.29670 -0.29265 -0.28700 -0.28452 -0.27508 -0.23207 -0.21860 -0.20761 -0.19570 -0.17929</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.04856 -0.03206 0.01861 0.03998 0.04827 0.07627 0.08488 0.08652 0.09425 0.09597 0.09901 0.10339 0.10734 0.11657 0.12304 0.12940 0.13739 0.14442 0.14667 0.15522 0.15712 0.16313 0.16491 0.16618 0.17453 0.17649 0.18862 0.19370 0.19631 0.21035 0.21621 0.22114 0.22793 0.23038 0.23540 0.23757 0.25678 0.26366 0.27344 0.27595 0.28069 0.28439 0.29036 0.29896 0.30353 0.30771 0.31318 0.32142 0.32255 0.33580 0.34917 0.35861 0.36122 0.36533 0.37375 0.38313 0.39224 0.39661 0.40675 0.40998 0.41333 0.41800 0.42459 0.43171 0.43419 0.43809 0.44833 0.45623 0.46496 0.46636 0.48587 0.49761 0.52167 0.52992 0.53474 0.56904 0.57633 0.58122 0.59794 0.61697 0.62346 0.64213 0.65268 0.65863 0.68710 0.69519 0.74656 0.76224 0.78033 0.79157 0.80265 0.81234 0.85003 0.85767 0.87221 0.88908 0.90291 0.91398 0.93415 0.93842 0.94517 0.97644 0.99316 1.00529 1.01523 1.02721 1.03357 1.03951 1.05053 1.06722 1.07185 1.09220 1.10191 1.10813 1.12262 1.14493 1.15292 1.17693 1.19249 1.21385 1.24447 1.24818 1.30207 1.31875 1.37869 1.39677 1.41550 1.45062 1.49600 1.54379 1.76763 1.78890 22.30756 22.41769 22.48186 22.50861 22.53371 22.55697 22.57494 22.60322 22.65080 22.65850 22.66487 22.67351 22.71419 22.78445 31.50476 31.55948 41.54494 41.55726</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <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="cc:occupation"
                               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="cc:eigenvalues" size="216">-18.79554 -18.78611 -14.01878 -13.95440 -10.00239 -9.96822 -9.96814 -9.95452 -9.95014 -9.92649 -9.92034 -9.91150 -9.90995 -9.90562 -9.90549 -9.90351 -9.90139 -9.89764 -0.97986 -0.97111 -0.86005 -0.80323 -0.78020 -0.72617 -0.71709 -0.69319 -0.68300 -0.64681 -0.62800 -0.59535 -0.57617 -0.54989 -0.53887 -0.52902 -0.49770 -0.48094 -0.45322 -0.44938 -0.43434 -0.42723 -0.42289 -0.41607 -0.41064 -0.40509 -0.40178 -0.38897 -0.37418 -0.36897 -0.35622 -0.35394 -0.34209 -0.33527 -0.32853 -0.32288 -0.31267 -0.30790 -0.29670 -0.29265 -0.28700 -0.28452 -0.27508 -0.23207 -0.21860 -0.20761 -0.19570 -0.17929 -0.04856 -0.03206 0.01861 0.03998 0.04827 0.07627 0.08488 0.08652 0.09425 0.09597 0.09901 0.10339 0.10734 0.11657 0.12304 0.12940 0.13739 0.14442 0.14667 0.15522 0.15712 0.16313 0.16491 0.16618 0.17453 0.17649 0.18862 0.19370 0.19631 0.21035 0.21621 0.22114 0.22793 0.23038 0.23540 0.23757 0.25678 0.26366 0.27344 0.27595 0.28069 0.28439 0.29036 0.29896 0.30353 0.30771 0.31318 0.32142 0.32255 0.33580 0.34917 0.35861 0.36122 0.36533 0.37375 0.38313 0.39224 0.39661 0.40675 0.40998 0.41333 0.41800 0.42459 0.43171 0.43419 0.43809 0.44833 0.45623 0.46496 0.46636 0.48587 0.49761 0.52167 0.52992 0.53474 0.56904 0.57633 0.58122 0.59794 0.61697 0.62346 0.64213 0.65268 0.65863 0.68710 0.69519 0.74656 0.76224 0.78033 0.79157 0.80265 0.81234 0.85003 0.85767 0.87221 0.88908 0.90291 0.91398 0.93415 0.93842 0.94517 0.97644 0.99316 1.00529 1.01523 1.02721 1.03357 1.03951 1.05053 1.06722 1.07185 1.09220 1.10191 1.10813 1.12262 1.14493 1.15292 1.17693 1.19249 1.21385 1.24447 1.24818 1.30207 1.31875 1.37869 1.39677 1.41550 1.45062 1.49600 1.54379 1.76763 1.78890 22.30756 22.41769 22.48186 22.50861 22.53371 22.55697 22.57494 22.60322 22.65080 22.65850 22.66487 22.67351 22.71419 22.78445 31.50476 31.55948 41.54494 41.55726</array>
                        <matrix cols="216"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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">18  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">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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">1.13247 0.85920 0.95523 0.91099 1.06993 1.13826 1.18445 0.27889 0.33891 0.39186 1.13233 0.85936 0.94536 0.90292 1.09881 1.17232 1.15764 0.32235 0.34490 0.33328 1.15915 0.83113 0.81796 0.70076 1.00938 1.02310 1.06074 0.16847 0.18710 0.20760 1.15968 0.83055 0.87525 0.75677 1.04567 0.93338 0.97818 0.37815 0.22529 0.21279 1.17437 0.81406 0.73320 0.57624 0.83556 0.82826 0.92821 0.02079 0.02079 0.19632 1.17429 0.81418 0.72322 0.63305 0.88093 0.87866 0.90145 0.12406 0.12044 0.16465 1.17445 0.81382 0.73919 0.68646 0.88214 0.80653 0.86024 0.05594 0.12399 0.15075 1.17430 0.81426 0.72197 0.63370 0.86388 0.89092 0.89871 0.09514 0.15679 0.16762 1.17431 0.81427 0.73315 0.64143 0.79709 0.94015 0.90274 0.10319 0.13460 0.17501 1.17429 0.81428 0.72451 0.61905 0.88627 0.84983 0.92278 0.13694 0.04314 0.20900 1.17455 0.81425 0.79494 0.15371 0.79723 0.87329 0.81802 0.15577 0.08496 0.15247 1.17438 0.81391 0.75729 0.37709 0.89846 0.84558 0.84716 -0.22181 -0.04087 -0.05693 1.17429 0.81399 0.74279 0.57424 0.90616 0.86612 0.87145 0.14143 0.26769 0.25227 1.17434 0.81403 0.74797 0.57193 0.93947 0.84243 0.84533 0.14592 0.15842 0.15569 1.17447 0.81398 0.77581 0.31450 0.79855 0.85637 0.87332 0.00599 0.03312 0.01905 1.17441 0.81411 0.75515 0.52637 0.91267 0.84141 0.85081 -0.06231 0.19929 0.19555 1.17435 0.81411 0.75003 0.55886 0.94236 0.83749 0.84523 0.12061 0.15955 0.16760 1.17435 0.81432 0.74818 0.68755 0.97706 0.83937 0.81894 0.23182 0.12739 0.11810 0.51625 0.22608 0.51207 0.27637 0.51307 0.28244 0.51759 0.26243 0.51481 0.26104 0.51287 0.29163 0.51465 0.27491 0.50778 0.22571 0.51306 0.28239 0.51197 0.26934 0.51531 0.24410 0.51354 0.22665 0.49795 0.24797 0.51583 0.25590 0.51127 0.23529 0.51287 0.23996 0.51205 0.26927 0.51163 0.26452</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">-0.260194 -0.269277 -0.165385 -0.395699 -0.127804 -0.414936 -0.293513 -0.417290 -0.415931 -0.380093 0.180811 0.605721 -0.610421 -0.395521 0.334854 -0.207468 -0.370198 -0.537073 0.257679 0.211557 0.204497 0.219971 0.224147 0.195505 0.210436 0.266515 0.204554 0.218686 0.240589 0.259809 0.254078 0.228266 0.253435 0.247174 0.218672 0.223848</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.86066655e-01 -1.73078945e+00 2.12559729e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9813 -4.3992 0.5403</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5396</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.1215 -104.4252 -102.8691</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.6249 9.9765 6.9067</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.3162 0.3801 1.9362 -3.6249 9.9765 6.9067</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-21.2825 32.9997 2.0164 -23.0607 -42.0168 -9.5356 -10.5430 20.4689 -2.1541 -21.7769</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5693.4528 -1143.6944 -682.3748 122.9419 133.3975 96.6161 -26.2871 -82.1330 -23.4222 -1121.9105 -985.4123 -266.4723 100.4808 -36.0588 48.5038</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">-803.1732632</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.895E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.744E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.7220741,0.2825712,1.4395028,-2.6950317,7.4172613,5.1349424</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H18N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3860667 -1.7307895 0.2125597</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="0.84821554"
                        y3="0.68339089"
                        z3="-1.49943235">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000051144 0.000007990 -0.000025568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000015144 0.000047702 -0.000019463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004297 0.000063674 -0.000018349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000048196 -0.000055309 0.000030848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000085926 -0.000007545 0.000047395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000047973 0.000025483 -0.000024594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000009060 -0.000057380 -0.000006772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000012944 -0.000011038 -0.000019403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004748 -0.000046546 -0.000071579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000030139 -0.000024172 0.000016461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000150212 0.000050520 0.000029030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000025903 0.000015509 0.000001419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002590 0.000026298 0.000003334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000028141 -0.000030073 -0.000016509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000035626 -0.000028789 0.000010611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000029087 -0.000000813 0.000019290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012818 0.000017946 0.000025174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007945 -0.000004661 0.000025526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007848 0.000003020 0.000005905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002415 -0.000002971 -0.000004588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000013944 -0.000009630 -0.000002107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000022862 -0.000008579 -0.000002352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000014738 -0.000006514 -0.000011432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007645 -0.000001745 -0.000001988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005324 -0.000002233 -0.000001701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000008295 0.000000330 0.000014740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005362 0.000001271 -0.000014236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000099 0.000001146 -0.000010569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001157 -0.000002603 -0.000006272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002330 0.000003751 0.000004972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003044 0.000001554 0.000001837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000005920 0.000005230 0.000011124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000515 0.000003435 0.000012690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002923 0.000009669 0.000001614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000008235 0.000002764 0.000003207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000008200 0.000013308 -0.000007698</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.80792694"
                        y3="-0.4625331"
                        z3="-0.28434033"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.23577494"
                        y3="0.27583064"
                        z3="0.27681793"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.86020222"
                        y3="2.02143454"
                        z3="-1.24321809"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.32098616"
                        y3="-0.88453507"
                        z3="0.28257505"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.06260371"
                        y3="-2.17444086"
                        z3="-0.14608721"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.2011268"
                        y3="-0.42696587"
                        z3="-0.70627177"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.35529654"
                        y3="-2.35356509"
                        z3="0.69100833"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.52507455"
                        y3="0.1780898"
                        z3="0.97790254"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.27533919"
                        y3="-1.11291603"
                        z3="0.56486718"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.06032643"
                        y3="1.07790571"
                        z3="-0.84945647"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.08269507"
                        y3="0.06303941"
                        z3="-0.06262956"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.32168306"
                        y3="-0.46303862"
                        z3="-0.50499696"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.05443961"
                        y3="1.03930099"
                        z3="0.96254189"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.52963833"
                        y3="-0.01041305"
                        z3="0.08025124"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.26608621"
                        y3="1.48514209"
                        z3="1.53705742"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.5029605"
                        y3="0.966724"
                        z3="1.10535638"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.89731978"
                        y3="-1.45197653"
                        z3="-1.36014082"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.90281852"
                        y3="-1.02511233"
                        z3="1.29821738"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.32263898"
                        y3="-2.10305538"
                        z3="-1.22158234"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.39140678"
                        y3="-3.04643041"
                        z3="-0.02087027"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.02049013"
                        y3="-1.22186488"
                        z3="-1.44048446"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.89403466"
                        y3="-3.26321304"
                        z3="0.36616241"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.08530412"
                        y3="-2.50598869"
                        z3="1.75731329"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.34083924"
                        y3="0.17278491"
                        z3="2.07108884"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.10189745"
                        y3="1.0822799"
                        z3="0.72143562"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.17480033"
                        y3="-1.2335986"
                        z3="1.19820308"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.61933072"
                        y3="-1.00988554"
                        z3="-0.48264081"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.32956898"
                        y3="-1.21008969"
                        z3="-1.30640362"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.09563359"
                        y3="1.45325511"
                        z3="1.29350607"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.52857837"
                        y3="2.5334779"
                        z3="-2.07590497"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.24972591"
                        y3="2.24499967"
                        z3="2.32595918"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.45081381"
                        y3="1.30127104"
                        z3="1.53761075"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.97291016"
                        y3="-1.64439549"
                        z3="-1.48518507"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.3806117"
                        y3="-2.39313329"
                        z3="-1.0871743"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.47659248"
                        y3="-1.05847904"
                        z3="-2.3060572"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" 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/c1-17-11-6-4-5-10(9-11)13-12-7-2-3-8-16(12)14(15)18-13/h4-6,9,12-13,15H,2-3,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,10,16,14,17,6,9,13,12,15,5,7,11,4,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3,14.3,15.2/rA:36OONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s5;s6;s3;s8s9;s1s3s4;s7;s12;s12;s2s13;s14;s15s16;s2;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s4;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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200075</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-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>
                  <atom elementType="O"
                        id="a1"
                        x3="0.84822"
                        y3="0.68339"
                        z3="-1.49943"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.80793"
                        y3="-0.46253"
                        z3="-0.28434"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.23578"
                        y3="0.27583"
                        z3="0.27682"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.8602"
                        y3="2.02143"
                        z3="-1.24322"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.32099"
                        y3="-0.88454"
                        z3="0.28258"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.0626"
                        y3="-2.17444"
                        z3="-0.14609"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.20113"
                        y3="-0.42697"
                        z3="-0.70627"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.3553"
                        y3="-2.35357"
                        z3="0.69101"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.52508"
                        y3="0.17809"
                        z3="0.9779"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.27534"
                        y3="-1.11292"
                        z3="0.56487"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.06033"
                        y3="1.07791"
                        z3="-0.84946"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.08269"
                        y3="0.06304"
                        z3="-0.06263"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.32168"
                        y3="-0.46304"
                        z3="-0.5050"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.05444"
                        y3="1.0393"
                        z3="0.96254"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.52964"
                        y3="-0.01041"
                        z3="0.08025"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.26609"
                        y3="1.48514"
                        z3="1.53706"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.50296"
                        y3="0.96672"
                        z3="1.10536"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.89732"
                        y3="-1.45198"
                        z3="-1.36014"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.90282"
                        y3="-1.02511"
                        z3="1.29822"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.32264"
                        y3="-2.10305"
                        z3="-1.22158"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.39141"
                        y3="-3.04643"
                        z3="-0.02087"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.02049"
                        y3="-1.22187"
                        z3="-1.44048"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.89404"
                        y3="-3.26321"
                        z3="0.36616"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.0853"
                        y3="-2.50599"
                        z3="1.75731"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.34084"
                        y3="0.17279"
                        z3="2.07109"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.1019"
                        y3="1.08228"
                        z3="0.72144"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.1748"
                        y3="-1.2336"
                        z3="1.1982"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.61933"
                        y3="-1.00989"
                        z3="-0.48264"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.32957"
                        y3="-1.21009"
                        z3="-1.3064"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.09563"
                        y3="1.45326"
                        z3="1.29351"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.52858"
                        y3="2.53348"
                        z3="-2.07591"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.24973"
                        y3="2.2450"
                        z3="2.32596"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.45081"
                        y3="1.30127"
                        z3="1.53761"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.97291"
                        y3="-1.6444"
                        z3="-1.48519"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.38061"
                        y3="-2.39313"
                        z3="-1.08717"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.47659"
                        y3="-1.05848"
                        z3="-2.30606"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" 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/c1-17-11-6-4-5-10(9-11)13-12-7-2-3-8-16(12)14(15)18-13/h4-6,9,12-13,15H,2-3,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,10,16,14,17,6,9,13,12,15,5,7,11,4,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3,14.3,15.2/rA:36OONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s5;s6;s3;s8s9;s1s3s4;s7;s12;s12;s2s13;s14;s15s16;s2;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s4;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-7989.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=000200075-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000200075</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">0.000455 0.000105 0.076435 0.028768</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.062508e-05</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">1314.8766782408</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="0.848216"
                                 y3="0.683391"
                                 z3="-1.499432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.807927"
                                 y3="-0.462533"
                                 z3="-0.28434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.235775"
                                 y3="0.275831"
                                 z3="0.276818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.860202"
                                 y3="2.021435"
                                 z3="-1.243218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.320986"
                                 y3="-0.884535"
                                 z3="0.282575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.062604"
                                 y3="-2.174441"
                                 z3="-0.146087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.201127"
                                 y3="-0.426966"
                                 z3="-0.706272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.355297"
                                 y3="-2.353565"
                                 z3="0.691008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.525075"
                                 y3="0.17809"
                                 z3="0.977903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.275339"
                                 y3="-1.112916"
                                 z3="0.564867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.060326"
                                 y3="1.077906"
                                 z3="-0.849456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.082695"
                                 y3="0.063039"
                                 z3="-0.06263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.321683"
                                 y3="-0.463039"
                                 z3="-0.504997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.05444"
                                 y3="1.039301"
                                 z3="0.962542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.529638"
                                 y3="-0.010413"
                                 z3="0.080251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.266086"
                                 y3="1.485142"
                                 z3="1.537057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.502961"
                                 y3="0.966724"
                                 z3="1.105356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.89732"
                                 y3="-1.451977"
                                 z3="-1.360141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.902819"
                                 y3="-1.025112"
                                 z3="1.298217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.322639"
                                 y3="-2.103055"
                                 z3="-1.221582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.391407"
                                 y3="-3.04643"
                                 z3="-0.02087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.02049"
                                 y3="-1.221865"
                                 z3="-1.440484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.894035"
                                 y3="-3.263213"
                                 z3="0.366162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.085304"
                                 y3="-2.505989"
                                 z3="1.757313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.340839"
                                 y3="0.172785"
                                 z3="2.071089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.101897"
                                 y3="1.08228"
                                 z3="0.721436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.1748"
                                 y3="-1.233599"
                                 z3="1.198203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.619331"
                                 y3="-1.009886"
                                 z3="-0.482641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.329569"
                                 y3="-1.21009"
                                 z3="-1.306404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.095634"
                                 y3="1.453255"
                                 z3="1.293506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.528578"
                                 y3="2.533478"
                                 z3="-2.075905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.249726"
                                 y3="2.2450"
                                 z3="2.325959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.450814"
                                 y3="1.301271"
                                 z3="1.537611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.97291"
                                 y3="-1.644395"
                                 z3="-1.485185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.380612"
                                 y3="-2.393133"
                                 z3="-1.087174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.476592"
                                 y3="-1.058479"
                                 z3="-2.306057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" 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/c1-17-11-6-4-5-10(9-11)13-12-7-2-3-8-16(12)14(15)18-13/h4-6,9,12-13,15H,2-3,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,10,16,14,17,6,9,13,12,15,5,7,11,4,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3,14.3,15.2/rA:36OONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s5;s6;s3;s8s9;s1s3s4;s7;s12;s12;s2s13;s14;s15s16;s2;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s4;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 5.897588 0.000000 2.290522 7.104493 0.000000 2.429834 8.117250 2.397405 0.000000 2.420217 6.169526 1.477607 3.625175 0.000000 3.387253 7.081945 2.492523 4.409675 1.548420 0.000000 1.510205 5.026919 2.366470 3.654266 1.562457 2.613919 0.000000 4.506283 8.435967 2.887664 4.809051 2.542300 1.550441 3.951324 0.000000 3.682131 8.452371 1.470839 2.961985 2.543749 2.989411 3.775072 2.553509 0.000000 4.385570 9.146030 2.484233 3.885349 2.976583 2.555090 4.322676 1.549709 1.549255 0.000000 1.430846 7.061530 1.393772 1.298113 2.383127 3.327536 2.396197 3.978061 2.508864 3.421446 0.000000 2.485489 3.768652 3.342566 4.558019 2.606673 3.860853 1.517425 5.109180 4.725197 5.521336 3.395237 0.000000 3.514465 2.496017 4.682690 5.793920 3.750595 4.720136 2.531083 6.101854 6.065857 6.714734 4.657807 1.416876 0.000000 3.131787 4.230707 3.446537 4.599390 3.131477 4.612284 2.551730 5.570552 4.659815 5.761660 3.603692 1.415932 2.452876 0.000000 4.705568 1.404052 5.775860 6.834474 4.932908 6.000618 3.835459 7.298336 7.114091 7.897343 5.770311 2.452211 1.416524 2.829654 0.000000 4.422889 3.684003 4.828808 5.856310 4.478413 5.912959 3.843933 6.859404 5.963102 7.105301 4.957734 2.445770 2.822850 1.413127 2.440396 0.000000 5.079167 2.382639 5.839255 6.864260 5.232074 6.512184 4.352544 7.630970 7.073293 8.069633 5.897780 2.835229 2.456192 2.453756 1.416456 1.408894 0.000000 6.131100 1.464356 7.519707 8.500436 6.456612 7.101861 5.241408 8.551360 8.891586 9.378608 7.420913 4.304669 2.888456 5.135080 2.454260 4.893242 3.724651 0.000000 3.278537 5.952613 2.124260 4.423990 1.107318 2.179925 2.206383 2.854494 2.902847 3.452449 3.221026 2.641636 3.736967 2.864497 4.707412 4.049738 4.838957 6.394583 0.000000 3.164712 7.376632 2.812800 4.159430 2.179584 1.108785 2.752387 2.187953 3.389279 2.825741 3.213378 4.198980 4.977236 5.103867 6.350045 6.445281 6.983967 7.250580 3.086622 0.000000 4.048798 6.721435 3.440784 5.416156 2.184223 1.107497 2.957724 2.200840 3.993447 3.521169 4.259596 3.973880 4.549212 4.862352 5.783105 6.028228 6.428735 6.624501 2.462607 1.788535 0.000000 2.094785 4.983253 3.206704 4.342384 2.209589 2.630997 1.104557 4.149692 4.514366 4.742093 3.157223 2.162808 2.597391 3.457811 4.011779 4.608290 4.837233 4.882917 2.896842 2.512900 2.708836 0.000000 5.322888 9.164666 3.909302 5.620180 3.505093 2.191338 4.778282 1.105994 3.514673 2.192864 4.866778 6.001305 6.872775 6.584429 8.110079 7.865428 8.553030 9.140493 3.850350 2.517178 2.541640 4.770176 0.000000 5.077706 8.405186 3.263754 5.436122 2.813678 2.186040 4.325513 1.110466 2.829339 2.186038 4.548640 5.223439 6.207028 5.508014 7.266216 6.679447 7.475963 8.634335 2.677127 3.101263 2.514617 4.639056 1.778408 0.000000 4.384348 8.506119 2.109785 3.825330 2.897674 3.472639 4.234528 2.878763 1.108615 2.189754 3.314897 4.912479 6.253371 4.614998 7.155449 5.783172 6.957052 9.070857 2.824222 4.130116 4.305801 5.057146 3.875421 2.709167 0.000000 3.959521 9.098516 2.080975 2.506728 3.434301 3.939231 4.419523 3.516158 1.102750 2.207596 2.575992 5.341686 6.719712 5.162150 7.735982 6.432631 7.615419 9.578169 3.874000 4.133695 4.994399 5.193944 4.364944 3.870682 1.796651 0.000000 5.447147 10.121626 3.430043 4.681148 3.976443 3.518247 5.386567 2.195942 2.182428 1.106666 4.385876 6.513618 7.726054 6.635137 8.860770 7.929260 8.952853 10.394249 4.278235 3.840070 4.368817 5.826993 2.540076 2.509497 2.470477 2.596483 0.000000 4.257036 9.445216 2.812683 3.586352 3.388266 2.829542 4.462100 2.186483 2.177584 1.107348 3.322941 5.817274 6.962558 6.203176 8.229307 7.596928 8.508839 9.567241 4.121183 2.648744 3.844507 4.742398 2.514757 3.099832 3.091082 2.468744 1.784329 0.000000 3.704166 2.783112 5.055385 6.113957 3.994670 4.644081 2.716222 6.133098 6.435989 6.865560 4.971409 2.173137 1.095628 3.440033 2.191393 3.918364 3.454266 2.579679 4.155310 4.737892 4.344008 2.312998 6.763582 6.355043 6.743392 7.122559 7.911331 7.000420 0.000000 3.046973 5.325932 2.802758 3.936339 2.914456 4.459888 2.760871 5.173375 3.851647 5.120699 3.062897 2.178553 3.444138 1.095538 3.925136 2.184307 3.447026 6.207931 2.671934 4.982073 4.917930 3.825783 6.246799 5.099911 3.748811 4.252547 5.916565 5.608267 4.340899 0.000000 2.564909 8.124660 3.273837 1.032245 4.324757 5.109387 4.007138 5.676483 3.983290 4.829186 1.960134 4.816393 5.913704 4.929781 6.915372 6.094367 6.996757 8.458140 5.166368 4.719080 6.054065 4.583024 6.436598 6.356078 4.840475 3.522276 5.649172 4.411935 6.181264 4.405258 0.000000 5.164251 4.548493 5.310021 6.237016 5.169080 6.651215 4.726575 7.432103 6.279944 7.546755 5.479226 3.439226 3.918286 2.177458 3.430491 1.095453 2.166670 5.853608 4.657083 7.238588 6.838471 5.583434 8.480980 7.166436 5.967701 6.653535 8.276235 8.103484 5.013789 2.516532 6.503216 0.000000 6.138821 2.560867 6.881250 7.855100 6.298138 7.572320 5.446317 8.660827 8.074009 9.106057 6.938510 3.929149 3.437766 3.454662 2.166328 2.192452 1.094162 4.022028 5.842153 8.067357 7.447343 5.904493 9.583492 8.446098 7.891003 8.594357 9.959579 9.575510 4.346842 4.364663 7.955359 2.521290 0.000000 7.207396 2.048417 8.612458 9.566646 7.543426 8.163554 6.340944 9.604904 9.979979 10.464788 8.505760 5.371517 3.960786 6.114322 3.330175 5.715636 4.430518 1.099797 7.443553 8.312400 7.638265 5.967565 10.168808 9.659574 10.133861 10.667974 11.473481 10.658483 3.673488 7.201315 9.490989 6.596538 4.486761 0.000000 6.080756 2.134094 7.263637 8.481872 6.054775 6.515252 5.000323 7.937744 8.565957 8.904700 7.320540 4.237774 2.881559 5.200611 2.786466 5.137979 4.106836 1.107823 5.956191 6.710871 5.905930 4.528505 8.446242 7.990228 8.728079 9.343582 9.893097 9.125667 2.377905 6.230841 8.543184 6.140230 4.532444 1.804005 0.000000 5.660242 2.133606 7.314882 8.027705 6.351628 6.976527 4.983892 8.485171 8.737286 9.210943 7.029731 4.220107 2.870888 5.176441 2.773018 5.111347 4.084990 1.107524 6.475335 6.963962 6.603593 4.542329 9.059194 8.705661 9.043652 9.345536 10.269366 9.277016 2.373183 6.201488 7.875756 6.109622 4.510307 1.804466 1.810025 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="0.755434"
                                 y3="-0.678437"
                                 z3="1.588687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.800568"
                                 y3="0.50124"
                                 z3="0.001002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.226684"
                                 y3="-0.53095"
                                 z3="-0.160645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.723697"
                                 y3="-2.103202"
                                 z3="1.579629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.357584"
                                 y3="0.6501"
                                 z3="-0.342597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.130125"
                                 y3="1.956592"
                                 z3="-0.036222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.182893"
                                 y3="0.350557"
                                 z3="0.643125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.460805"
                                 y3="1.992141"
                                 z3="-0.83114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.545502"
                                 y3="-0.559886"
                                 z3="-0.811222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.327336"
                                 y3="0.745555"
                                 z3="-0.520101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.976455"
                                 y3="-1.187245"
                                 z3="1.043208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.092138"
                                 y3="-0.169775"
                                 z3="0.005844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.326781"
                                 y3="0.445805"
                                 z3="0.328731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.060443"
                                 y3="-1.261355"
                                 z3="-0.89544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.526951"
                                 y3="-0.033001"
                                 z3="-0.251681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.264465"
                                 y3="-1.732029"
                                 z3="-1.466162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.496867"
                                 y3="-1.125389"
                                 z3="-1.152865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.894812"
                                 y3="1.613939"
                                 z3="0.948292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.985582"
                                 y3="0.682715"
                                 z3="-1.385048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.344493"
                                 y3="2.004979"
                                 z3="1.050566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.498022"
                                 y3="2.82922"
                                 z3="-0.292182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.037248"
                                 y3="1.233969"
                                 z3="1.268559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.020434"
                                 y3="2.915645"
                                 z3="-0.59202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.23921"
                                 y3="2.025594"
                                 z3="-1.918758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.405009"
                                 y3="-0.678457"
                                 z3="-1.904487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.076955"
                                 y3="-1.445751"
                                 z3="-0.425399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.255093"
                                 y3="0.76032"
                                 z3="-1.123225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.62544"
                                 y3="0.756439"
                                 z3="0.546311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.337991"
                                 y3="1.282657"
                                 z3="1.035805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.105709"
                                 y3="-1.743167"
                                 z3="-1.13323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.340165"
                                 y3="-2.501412"
                                 z3="2.45133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.245776"
                                 y3="-2.580385"
                                 z3="-2.158955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.438896"
                                 y3="-1.47743"
                                 z3="-1.583958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.966421"
                                 y3="1.855294"
                                 z3="1.002669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.332324"
                                 y3="2.498389"
                                 z3="0.589645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.527103"
                                 y3="1.321963"
                                 z3="1.951362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" 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/c1-17-11-6-4-5-10(9-11)13-12-7-2-3-8-16(12)14(15)18-13/h4-6,9,12-13,15H,2-3,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,10,16,14,17,6,9,13,12,15,5,7,11,4,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3,14.3,15.2/rA:36OONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s5;s6;s3;s8s9;s1s3s4;s7;s12;s12;s2s13;s14;s15s16;s2;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s4;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">0.8650347 0.2132368 0.1999110</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= 9337 LenP2D= 30448.</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= 6.69D-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= 212 212 212 212 212 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">-802.861373268212</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.862291768713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000918500500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.075588243670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213296474958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.101351870566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025763626896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.169983726615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068631856049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.172603931672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002620205057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173023704550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000419772879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173106925412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083220862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173111645785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004720373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173056220464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000055425322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173056290175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173056556627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173056694210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173056721080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173056722839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173056722891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173056722916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.173056722878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</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">-803.173056723</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.992290781093e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.501043900119e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.583765087046e+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=279905356.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161542 IEndB=      161542 NGot=   939524096 MDV=   664727789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664727789 LenY=   664680692</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= 939523516 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=279754430.</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= 3.22D+02 9.33D+00.</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= 1.10D+02 2.66D+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= 4.38D-01 6.42D-02.</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= 1.89D-04 1.56D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 2.80D-08 1.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 3.93D-12 2.02D-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= 1.30D-15 2.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 503 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 169.77 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">219.965 -15.617 154.944 1.547 8.864 134.415</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">352.484 -45.511 277.533 11.807 28.525 250.844</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">PT2623.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 16:28:06 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.79554 -18.78611 -14.01874 -13.95439 -10.00239 -9.96821 -9.96814 -9.95452 -9.95011 -9.92648 -9.92032 -9.91149 -9.90994 -9.90561 -9.90547 -9.90349 -9.90139 -9.89763 -0.97985 -0.97110 -0.86004 -0.80322 -0.78020 -0.72615 -0.71709 -0.69319 -0.68300 -0.64681 -0.62799 -0.59534 -0.57617 -0.54989 -0.53886 -0.52902 -0.49769 -0.48094 -0.45321 -0.44938 -0.43434 -0.42722 -0.42289 -0.41607 -0.41063 -0.40508 -0.40177 -0.38896 -0.37418 -0.36897 -0.35622 -0.35394 -0.34208 -0.33527 -0.32853 -0.32289 -0.31267 -0.30790 -0.29670 -0.29265 -0.28700 -0.28452 -0.27508 -0.23207 -0.21860 -0.20760 -0.19570 -0.17929</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.04856 -0.03206 0.01861 0.03998 0.04827 0.07629 0.08488 0.08653 0.09426 0.09598 0.09902 0.10339 0.10735 0.11658 0.12305 0.12941 0.13739 0.14442 0.14668 0.15521 0.15711 0.16313 0.16491 0.16618 0.17454 0.17650 0.18862 0.19371 0.19631 0.21035 0.21620 0.22114 0.22793 0.23037 0.23540 0.23757 0.25678 0.26367 0.27345 0.27594 0.28071 0.28439 0.29037 0.29896 0.30356 0.30771 0.31319 0.32142 0.32256 0.33581 0.34920 0.35860 0.36123 0.36534 0.37375 0.38313 0.39228 0.39662 0.40675 0.41001 0.41336 0.41800 0.42462 0.43173 0.43421 0.43809 0.44836 0.45625 0.46501 0.46639 0.48585 0.49763 0.52171 0.52994 0.53476 0.56908 0.57635 0.58122 0.59797 0.61698 0.62350 0.64214 0.65273 0.65864 0.68714 0.69523 0.74661 0.76226 0.78033 0.79158 0.80269 0.81239 0.85002 0.85772 0.87226 0.88910 0.90296 0.91402 0.93415 0.93843 0.94518 0.97648 0.99318 1.00531 1.01525 1.02725 1.03359 1.03950 1.05057 1.06724 1.07188 1.09219 1.10192 1.10814 1.12262 1.14494 1.15293 1.17694 1.19248 1.21383 1.24446 1.24818 1.30204 1.31873 1.37869 1.39678 1.41548 1.45060 1.49602 1.54381 1.76762 1.78890 22.30756 22.41770 22.48188 22.50861 22.53371 22.55697 22.57495 22.60323 22.65081 22.65851 22.66489 22.67352 22.71419 22.78446 31.50479 31.55950 41.54494 41.55726</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">-0.260169 -0.269291 -0.164856 -0.395601 -0.127968 -0.414652 -0.293418 -0.417253 -0.416139 -0.380090 0.180429 0.606096 -0.610531 -0.395888 0.334991 -0.207482 -0.370313 -0.537054 0.257621 0.211438 0.204420 0.219944 0.224133 0.195447 0.210414 0.266544 0.204585 0.218662 0.240645 0.259859 0.254062 0.228266 0.253463 0.247164 0.218674 0.223848</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">-0.260169 -0.269291 -0.164856 -0.141539 0.129653 0.001206 -0.073474 0.002326 0.060820 0.043157 0.180429 0.606096 -0.369887 -0.136029 0.334991 0.020784 -0.116850 0.152632</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.11509039e-01 1.70508916e+00 -4.31108316e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.19964782e+02 -1.56172721e+01 1.54944220e+02 1.54673578e+00 8.86390428e+00 1.34415196e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-22.6912 -11.4973 0.0009 0.0009 0.0010 3.3541 8.4766 36.5643 61.5997</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"
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                        x3="4.101897"
                        y3="1.08228"
                        z3="0.721436"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.1748"
                        y3="-1.233599"
                        z3="1.198203"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.619331"
                        y3="-1.009886"
                        z3="-0.482641"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.329569"
                        y3="-1.21009"
                        z3="-1.306404"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.095634"
                        y3="1.453255"
                        z3="1.293506"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.528578"
                        y3="2.533478"
                        z3="-2.075905"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.249726"
                        y3="2.2450"
                        z3="2.325959"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.450814"
                        y3="1.301271"
                        z3="1.537611"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.97291"
                        y3="-1.644395"
                        z3="-1.485185"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.380612"
                        y3="-2.393133"
                        z3="-1.087174"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.476592"
                        y3="-1.058479"
                        z3="-2.306057"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" 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/c1-17-11-6-4-5-10(9-11)13-12-7-2-3-8-16(12)14(15)18-13/h4-6,9,12-13,15H,2-3,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,10,16,14,17,6,9,13,12,15,5,7,11,4,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3,14.3,15.2/rA:36OONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1s5;s6;s3;s8s9;s1s3s4;s7;s12;s12;s2s13;s14;s15s16;s2;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s4;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
