<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000024022</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.0164"
                        y3="0.1599"
                        z3="-0.9012"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.8794"
                        y3="2.0264"
                        z3="0.2397"/>
                  <atom elementType="N" id="a3" x3="3.2733" y3="0.8239" z3="0.6708"/>
                  <atom elementType="C" id="a4" x3="2.1964" y3="0.0077" z3="0.0960"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.0613"
                        y3="0.9248"
                        z3="-0.3557"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.7160"
                        y3="-0.8264"
                        z3="-1.0830"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.9035"
                        y3="-1.6906"
                        z3="-0.6677"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.9752"
                        y3="-0.8398"
                        z3="0.0050"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.3865"
                        y3="-0.0027"
                        z3="1.1380"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.4030"
                        y3="1.6854"
                        z3="0.7702"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.1677"
                        y3="0.9991"
                        z3="-0.7219"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.3650"
                        y3="0.1981"
                        z3="-0.2775"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.1935"
                        y3="-0.9339"
                        z3="0.5227"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.6504"
                        y3="0.5851"
                        z3="-0.6639"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.3013"
                        y3="-1.6750"
                        z3="0.9341"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.7580"
                        y3="-0.1561"
                        z3="-0.2524"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.5834"
                        y3="-1.2861"
                        z3="0.5466"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.8094"
                        y3="-0.6839"
                        z3="0.8574"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.3965"
                        y3="1.6178"
                        z3="-1.1393"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.0206"
                        y3="-0.1673"
                        z3="-1.9068"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.9241"
                        y3="-1.4768"
                        z3="-1.4726"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.3222"
                        y3="-2.1997"
                        z3="-1.5428"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.5643"
                        y3="-2.4690"
                        z3="0.0269"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.9153"
                        y3="1.3667"
                        z3="1.4559"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.7701"
                        y3="-1.4856"
                        z3="0.3949"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.4363"
                        y3="-0.1785"
                        z3="-0.7395"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.0554"
                        y3="-0.6519"
                        z3="1.9577"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.1667"
                        y3="0.6510"
                        z3="1.5429"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.2423"
                        y3="1.0641"
                        z3="1.6583"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.9401"
                        y3="2.5927"
                        z3="1.0593"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.3729"
                        y3="1.4834"
                        z3="-1.6840"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.2055"
                        y3="-1.2513"
                        z3="0.8450"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.7998"
                        y3="1.4647"
                        z3="-1.2845"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.1658"
                        y3="-2.5535"
                        z3="1.5580"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.7566"
                        y3="0.1469"
                        z3="-0.5534"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.4460"
                        y3="-1.8627"
                        z3="0.8675"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <formula concise="C 14 H 19 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.1552999999999</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/C14H19NO2/c1-2-6-11(7-3-1)14-16-10-13(17-14)12-8-4-5-9-15-12/h1-3,6-7,12-15H,4-5,8-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,7,8,13,14,6,9,10,12,4,5,11,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3/rA:36OONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s6;s7;s3s8;s2s5;s1s2;s11;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s13;s14;s15;s16;s17;/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-26539.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=000024022.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000024022</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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">5 11 10 11 4 9 24 5 6 18 10 19 7 20 21 8 22 23 9 25 26 27 28 29 30 12 31 13 14 15 32 16 33 17 34 17 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4297 1.4359 1.4291 1.4364 1.4684 1.4631 1.0194 1.5276 1.5348 1.099 1.5098 1.0985 1.5263 1.0981 1.0963 1.5248 1.0956 1.097 1.5268 1.0959 1.0974 1.0968 1.0954 1.0957 1.0933 1.5075 1.0965 1.3968 1.3969 1.3949 1.0866 1.3948 1.0868 1.3947 1.086 1.3949 1.0861 1.0861</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="71">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">5 10 4 4 9 3 3 3 5 5 6 1 1 1 4 4 10 4 4 4 7 7 20 6 6 6 8 8 22 7 7 7 9 9 25 3 3 3 8 8 27 2 2 2 5 5 29 1 1 1 2 2 12 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">11 11 9 24 24 5 6 18 6 18 18 4 10 19 10 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 2 12 31 12 31 31 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">104.1262 104.9499 111.6505 109.8698 108.7895 109.086 110.7614 109.6843 110.5285 108.7234 108.0237 110.5938 103.0254 107.1793 113.949 111.2807 110.3161 111.2284 110.1204 110.5392 109.1575 108.8315 106.8488 110.5461 110.067 109.4804 110.064 109.5062 107.1094 111.2427 109.7532 109.4068 109.8016 109.5773 106.9611 111.4791 110.0815 108.8311 110.2718 109.0782 106.9765 103.5707 107.7327 109.9373 112.5025 113.645 109.1655 109.9167 111.2888 107.3745 110.0034 108.004 110.164 120.1296 120.1377 119.7327 120.1334 121.2158 118.6484 120.1243 120.5752 119.3004 119.9986 120.0091 119.9922 120.0047 120.0067 119.9885 120.0062 119.9995 119.9942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">11 11 11 5 5 5 11 11 11 10 10 10 9 9 9 24 24 24 4 4 4 24 24 24 3 3 3 6 6 6 18 18 18 3 3 3 5 5 5 18 18 18 1 1 1 4 4 4 19 19 19 4 4 4 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 25 25 25 26 26 26 1 1 2 2 31 31 11 11 14 14 11 11 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 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="108">5 5 5 11 11 11 10 10 10 11 11 11 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 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="108">4 10 19 2 12 31 5 29 30 1 12 31 5 6 18 5 6 18 8 27 28 8 27 28 1 10 19 1 10 19 1 10 19 7 20 21 7 20 21 7 20 21 2 29 30 2 29 30 2 29 30 8 22 23 8 22 23 8 22 23 9 25 26 9 25 26 9 25 26 3 27 28 3 27 28 3 27 28 13 14 13 14 13 14 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">155.1695 33.0281 -83.365 -16.8729 -138.991 100.3744 27.5663 -91.81 149.3321 -7.5606 115.3178 -124.4148 179.319 -58.8099 60.337 58.5264 -179.6026 -60.4556 58.8379 -63.8652 179.1898 -179.7415 57.5555 -59.3896 -179.0249 -63.5354 61.9647 58.9633 174.4528 -60.0471 -59.446 56.0435 -178.4564 55.7354 -65.4122 176.7547 176.7568 55.6093 -62.2239 -64.408 174.4445 56.6113 -38.2956 77.7536 -157.5453 -158.1495 -42.1003 82.6008 75.8415 -168.1093 -43.4082 -52.5078 -174.3086 68.2109 69.2021 -52.5987 -170.0792 -174.5235 63.6757 -53.8048 52.1365 173.8571 -69.0689 173.939 -64.3404 52.7336 -68.5669 53.1538 170.2278 -55.3549 67.239 -175.5614 -177.0473 -54.4534 62.7462 65.7507 -171.6554 -54.4558 32.0862 -147.9331 -89.9817 89.999 151.0659 -28.9535 179.9908 0.561 0.0101 -179.4197 -179.9903 -0.1145 -0.0096 179.8662 -0.0067 -179.8664 179.4376 -0.4221 0.0057 179.9594 -179.8717 0.082 0.0028 -179.956 179.8626 -0.0962 -0.0023 179.9565 -179.956 0.0028</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9870 NPrTT= 49869 LenC2= 8821 LenP2D= 28821.</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= 208 RedAO= T EigKep= 9.44D-04 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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 22 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">0.00088 0.00293 0.00382 0.00593 0.00642 0.00897 0.01050 0.01342 0.01551 0.02107 0.02146 0.02158 0.02158 0.02171 0.02198 0.02206 0.02239 0.02384 0.02959 0.04031 0.04171 0.04209 0.04537 0.04625 0.04864 0.04926 0.05106 0.05143 0.05578 0.05734 0.05970 0.06093 0.06392 0.06879 0.07919 0.08008 0.08026 0.08106 0.08579 0.08799 0.08829 0.09142 0.09783 0.11048 0.11239 0.11947 0.12165 0.13769 0.14762 0.15415 0.15821 0.15946 0.16003 0.16007 0.16081 0.16357 0.17931 0.20970 0.21534 0.21995 0.22101 0.22799 0.23824 0.24293 0.26533 0.27716 0.28072 0.28918 0.29265 0.29766 0.30554 0.32992 0.33821 0.33854 0.33894 0.33949 0.34012 0.34074 0.34125 0.34147 0.34160 0.34193 0.34207 0.34458 0.34863 0.35008 0.35229 0.35269 0.35276 0.35448 0.35733 0.36877 0.38531 0.38788 0.39647 0.42284 0.43333 0.44305 0.45309 0.46425 0.46505 0.49300</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.52382306D-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">0.00232391 0.00000209 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000355 0.00000332 0.00000332</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="217">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 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="217">2.83013 2.78238 2.79566 2.77601 2.80961 2.80545 1.94626 2.91181 2.92019 2.11997 2.93656 2.08906 2.92003 2.09437 2.08768 2.92304 2.09081 2.09816 2.91493 2.09182 2.09225 2.11696 2.08972 2.09806 2.07878 2.89204 2.08649 2.67492 2.67818 2.67122 2.06915 2.67003 2.07040 2.67247 2.07111 2.67364 2.07100 2.07105 1.88071 1.81184 1.98548 1.95478 1.93947 1.89515 1.90292 1.95430 1.94179 1.88256 1.88767 1.91893 1.81202 1.86970 2.00033 1.90859 1.94794 1.94044 1.89018 1.90283 1.90918 1.94158 1.87787 1.92757 1.92364 1.91074 1.92852 1.90750 1.86473 1.92156 1.93526 1.91239 1.91189 1.89935 1.88264 1.92198 1.95752 1.88995 1.89061 1.92623 1.87726 1.81974 1.92114 1.86090 1.93830 1.98804 1.93037 1.84737 1.95743 1.88120 1.95981 1.85501 1.95609 2.10846 2.08724 2.08643 2.09810 2.07561 2.10946 2.09786 2.08032 2.10491 2.09739 2.09112 2.09467 2.09719 2.09147 2.09453 2.08938 2.09727 2.09654 2.15474 0.00695 -2.05614 0.39218 -1.75053 2.37139 0.64079 -1.43933 2.74939 -0.64686 1.49434 -2.64417 3.13949 -1.02540 1.06276 0.92201 3.04031 -1.15472 1.03903 -1.06779 -3.13655 -3.01873 1.15763 -0.91113 3.09801 -1.15235 1.04977 1.00375 3.03657 -1.04450 -1.06389 0.96893 -3.11213 0.97224 -1.12574 3.11899 3.06189 0.96391 -1.07454 -1.15674 3.02847 0.99002 -0.39768 1.67075 -2.41911 -2.49104 -0.42261 1.77071 1.61056 -2.60420 -0.41087 -0.96416 -3.10001 1.13695 1.12254 -1.01331 -3.05954 -3.08849 1.05885 -0.98738 0.95634 3.07498 -1.13202 3.08932 -1.07523 1.00096 -1.14671 0.97192 3.04812 -0.97718 1.16936 -3.06286 -3.10970 -0.96316 1.08780 1.11908 -3.01757 -0.96661 -0.43251 2.75872 -2.51025 0.68097 1.68631 -1.40565 -3.09642 0.05024 -0.00443 -3.14096 3.09950 -0.05743 0.00690 3.13316 0.00114 -3.14007 3.13756 -0.00364 -0.00609 3.13572 -3.13213 0.00968 -0.00028 3.14145 3.14092 -0.00053 0.00276 -3.13898 -3.13906 0.00239</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="217">2.83022 2.78204 2.79590 2.77638 2.80977 2.80559 1.94634 2.91165 2.92025 2.11995 2.93646 2.08906 2.92005 2.09436 2.08769 2.92308 2.09080 2.09822 2.91489 2.09181 2.09226 2.11691 2.08973 2.09807 2.07878 2.89203 2.08650 2.67483 2.67832 2.67133 2.06916 2.66993 2.07040 2.67240 2.07110 2.67373 2.07100 2.07106 1.88065 1.81160 1.98494 1.95449 1.93911 1.89533 1.90285 1.95418 1.94175 1.88256 1.88771 1.91898 1.81211 1.86940 2.00028 1.90876 1.94795 1.94039 1.89011 1.90292 1.90916 1.94157 1.87795 1.92762 1.92369 1.91067 1.92853 1.90753 1.86465 1.92167 1.93522 1.91244 1.91192 1.89927 1.88256 1.92200 1.95741 1.88995 1.89077 1.92612 1.87730 1.81986 1.92095 1.86089 1.93858 1.98793 1.93028 1.84731 1.95790 1.88106 1.95961 1.85496 1.95604 2.10870 2.08704 2.08639 2.09815 2.07568 2.10935 2.09786 2.08022 2.10500 2.09737 2.09109 2.09472 2.09720 2.09156 2.09443 2.08938 2.09732 2.09649 2.15337 0.00556 -2.05745 0.39350 -1.74921 2.37257 0.64049 -1.43992 2.74903 -0.64747 1.49415 -2.64457 3.13868 -1.02618 1.06190 0.92240 3.04073 -1.15438 1.03959 -1.06738 -3.13612 -3.01932 1.15690 -0.91184 3.09918 -1.15107 1.05117 1.00490 3.03783 -1.04311 -1.06276 0.97018 -3.11076 0.97273 -1.12515 3.11949 3.06255 0.96467 -1.07387 -1.15608 3.02923 0.99068 -0.39672 1.67168 -2.41815 -2.49018 -0.42177 1.77158 1.61122 -2.60356 -0.41021 -0.96389 -3.09982 1.13724 1.12267 -1.01326 -3.05939 -3.08828 1.05897 -0.98715 0.95588 3.07461 -1.13247 3.08897 -1.07549 1.00061 -1.14713 0.97159 3.04770 -0.97725 1.16927 -3.06287 -3.10982 -0.96329 1.08775 1.11908 -3.01758 -0.96654 -0.43075 2.76029 -2.50860 0.68243 1.68819 -1.40396 -3.09666 0.04976 -0.00449 -3.14125 3.09980 -0.05727 0.00701 3.13312 0.00109 -3.14012 3.13775 -0.00346 -0.00613 3.13566 -3.13202 0.00978 -0.00016 3.14140 3.14105 -0.00058 0.00268 -3.13888 -3.13912 0.00251</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">0.000051 0.000011 0.009272 0.002324</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.674840e-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 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">5 11 10 11 4 9 24 5 6 18 10 19 7 20 21 8 22 23 9 25 26 27 28 29 30 12 31 13 14 15 32 16 33 17 34 17 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4976 1.4724 1.4794 1.469 1.4868 1.4846 1.0299 1.5409 1.5453 1.1218 1.554 1.1055 1.5452 1.1083 1.1048 1.5468 1.1064 1.1103 1.5425 1.1069 1.1072 1.1202 1.1058 1.1102 1.1 1.5304 1.1041 1.4155 1.4172 1.4136 1.0949 1.4129 1.0956 1.4142 1.096 1.4148 1.0959 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="71">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">5 10 4 4 9 3 3 3 5 5 6 1 1 1 4 4 10 4 4 4 7 7 20 6 6 6 8 8 22 7 7 7 9 9 25 3 3 3 8 8 27 2 2 2 5 5 29 1 1 1 2 2 12 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">11 11 9 24 24 5 6 18 6 18 18 4 10 19 10 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 2 12 31 12 31 31 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">107.7566 103.8106 113.7598 112.0005 111.1236 108.5839 109.029 111.9733 111.2566 107.8625 108.1557 109.9469 103.8209 107.1261 114.6102 109.3543 111.6086 111.1789 108.2996 109.0241 109.3878 111.2445 107.594 110.4415 110.2162 109.4775 110.496 109.2918 106.8411 110.0975 110.882 109.5722 109.5434 108.825 107.8671 110.1212 112.1575 108.2864 108.3241 110.3649 107.5589 104.2634 110.0731 106.622 111.0562 113.9063 110.6022 105.8464 112.1527 107.7849 112.2887 106.284 112.0758 120.8059 119.5899 119.5436 120.2125 118.9237 120.8631 120.1983 119.1936 120.6022 120.1718 119.8122 120.016 120.16 119.8325 120.0075 119.7126 120.1645 120.1228</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="107">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">11 11 11 5 5 5 11 11 11 10 10 10 9 9 9 24 24 24 4 4 4 24 24 24 3 3 3 6 6 6 18 18 18 3 3 3 5 5 5 18 18 18 1 1 1 4 4 4 19 19 19 4 4 4 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 25 25 25 26 26 26 1 1 2 2 31 31 11 11 14 14 11 11 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 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="107">5 5 5 11 11 11 10 10 10 11 11 11 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 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="107">4 10 19 2 12 31 5 29 30 1 12 31 5 6 18 5 6 18 8 27 28 8 27 28 1 10 19 1 10 19 1 10 19 7 20 21 7 20 21 7 20 21 2 29 30 2 29 30 2 29 30 8 22 23 8 22 23 8 22 23 9 25 26 9 25 26 9 25 26 3 27 28 3 27 28 3 27 28 13 14 13 14 13 14 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">123.4577 0.3981 -117.8081 22.4704 -100.2978 135.8708 36.7143 -82.4674 157.5286 -37.0625 85.6192 -151.4998 179.8792 -58.7509 60.8919 52.827 174.1969 -66.1604 59.532 -61.1799 -179.7112 -172.9606 66.3275 -52.2037 177.5031 -66.0248 60.1475 57.5105 173.9825 -59.8452 -60.9562 55.5159 -178.3118 55.7051 -64.5004 178.705 175.4337 55.2282 -61.5664 -66.2761 173.5184 56.7238 -22.7852 95.727 -138.6048 -142.7262 -24.214 101.4542 92.2785 -149.2094 -23.5411 -55.2426 -177.6175 65.1424 64.3166 -58.0583 -175.2985 -176.9575 60.6676 -56.5726 54.7943 176.1832 -64.8597 177.0049 -61.6062 57.3509 -65.7019 55.687 174.6441 -55.9884 66.9994 -175.4892 -178.1727 -55.1849 62.3266 64.1184 -172.8938 -55.3824 -24.7807 158.0629 -143.8267 39.0169 96.6185 -80.5379 -177.4115 2.8787 -0.2538 -179.9636 177.5882 -3.2905 0.3956 179.5168 0.0651 -179.9125 179.7692 -0.2085 -0.3492 179.6636 -179.4579 0.5548 -0.0161 179.992 179.9616 -0.0304 0.1579 -179.8501 -179.8548</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.0164"
                                 y3="0.1599"
                                 z3="-0.9012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.8794"
                                 y3="2.0264"
                                 z3="0.2397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="3.2733" y3="0.8239" z3="0.6708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="2.1964" y3="0.0077" z3="0.0960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.0613"
                                 y3="0.9248"
                                 z3="-0.3557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.7160"
                                 y3="-0.8264"
                                 z3="-1.0830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.9035"
                                 y3="-1.6906"
                                 z3="-0.6677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.9752"
                                 y3="-0.8398"
                                 z3="0.0050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.3865"
                                 y3="-0.0027"
                                 z3="1.1380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.4030"
                                 y3="1.6854"
                                 z3="0.7702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.1677"
                                 y3="0.9991"
                                 z3="-0.7219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.3650"
                                 y3="0.1981"
                                 z3="-0.2775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.1935"
                                 y3="-0.9339"
                                 z3="0.5227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.6504"
                                 y3="0.5851"
                                 z3="-0.6639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.3013"
                                 y3="-1.6750"
                                 z3="0.9341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.7580"
                                 y3="-0.1561"
                                 z3="-0.2524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.5834"
                                 y3="-1.2861"
                                 z3="0.5466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.8094"
                                 y3="-0.6839"
                                 z3="0.8574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.3965"
                                 y3="1.6178"
                                 z3="-1.1393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.0206"
                                 y3="-0.1673"
                                 z3="-1.9068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.9241"
                                 y3="-1.4768"
                                 z3="-1.4726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.3222"
                                 y3="-2.1997"
                                 z3="-1.5428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.5643"
                                 y3="-2.4690"
                                 z3="0.0269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.9153"
                                 y3="1.3667"
                                 z3="1.4559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.7701"
                                 y3="-1.4856"
                                 z3="0.3949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.4363"
                                 y3="-0.1785"
                                 z3="-0.7395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.0554"
                                 y3="-0.6519"
                                 z3="1.9577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.1667"
                                 y3="0.6510"
                                 z3="1.5429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.2423"
                                 y3="1.0641"
                                 z3="1.6583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.9401"
                                 y3="2.5927"
                                 z3="1.0593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.3729"
                                 y3="1.4834"
                                 z3="-1.6840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.2055"
                                 y3="-1.2513"
                                 z3="0.8450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.7998"
                                 y3="1.4647"
                                 z3="-1.2845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.1658"
                                 y3="-2.5535"
                                 z3="1.5580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.7566"
                                 y3="0.1469"
                                 z3="-0.5534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.4460"
                                 y3="-1.8627"
                                 z3="0.8675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.1552999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO2/c1-2-6-11(7-3-1)14-16-10-13(17-14)12-8-4-5-9-15-12/h1-3,6-7,12-15H,4-5,8-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,7,8,13,14,6,9,10,12,4,5,11,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3/rA:36OONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s6;s7;s3s8;s2s5;s1s2;s11;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1938326 0.2130093 0.1987445</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                            size="208">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|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="208">1.13233 0.85931 0.94141 0.92932 0.96223 1.16672 1.31116 0.15288 0.36362 0.44978 1.13235 0.85933 0.94797 0.89114 1.08709 1.17831 1.17215 0.30131 0.34505 0.30607 1.15936 0.83092 0.83390 0.79787 0.94410 1.03290 1.07430 0.10330 0.25044 0.28257 1.17431 0.81401 0.73204 0.56002 0.84215 0.87090 0.90056 -0.00007 0.02780 0.16105 1.17435 0.81390 0.74815 0.54512 0.83113 0.86603 0.89597 0.05169 0.08191 0.11261 1.17423 0.81419 0.72443 0.60444 0.90252 0.90405 0.88038 0.12684 0.17250 0.12777 1.17424 0.81423 0.72319 0.61094 0.87555 0.89132 0.91389 0.08850 0.14809 0.20268 1.17424 0.81425 0.72642 0.59121 0.89356 0.90056 0.88816 0.14614 0.11335 0.11524 1.17428 0.81423 0.73370 0.61457 0.85916 0.89108 0.90437 0.11685 0.16741 0.16708 1.17430 0.81408 0.74664 0.60275 0.76086 0.95699 0.92219 0.07842 0.21588 0.11067 1.17447 0.81380 0.76110 0.59761 0.83407 0.79487 0.89790 0.00995 0.12396 0.16473 1.17434 0.81392 0.76206 0.35119 0.91572 0.87448 0.82686 -0.18145 -0.09009 0.05462 1.17435 0.81397 0.75355 0.54183 0.95109 0.87157 0.81046 0.16049 0.10263 0.18964 1.17435 0.81403 0.75353 0.53597 0.92538 0.88663 0.82392 0.05014 0.21838 0.23757 1.17438 0.81410 0.75581 0.50640 0.92249 0.88564 0.81852 -0.04694 0.18738 0.21973 1.17438 0.81412 0.75571 0.50689 0.94220 0.87087 0.81357 0.13593 0.05858 0.16205 1.17439 0.81413 0.75699 0.51189 0.93630 0.87500 0.81244 0.08723 0.10891 0.16331 0.52177 0.27017 0.52034 0.22947 0.51594 0.27383 0.51616 0.24583 0.51992 0.25693 0.51887 0.28192 0.51717 0.22857 0.51836 0.28636 0.51602 0.27179 0.52217 0.29591 0.52120 0.25827 0.52064 0.27629 0.51855 0.24164 0.52490 0.25025 0.51812 0.23695 0.51997 0.23910 0.52095 0.24913 0.52067 0.24767 0.52066 0.24615</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1481 -0.8600 1.2708</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9164</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.8331 -102.7256 -99.1291</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5529 4.9280 -3.8513</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.3961 -4.4963 -0.8998 0.5529 4.9280 -3.8513</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-79.9694 -5.5851 -3.0148 -11.7933 -16.8004 0.4152 0.2586 8.4534 4.1879 22.9696</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5775.5511 -917.7563 -472.2531 9.7056 46.6237 55.6080 -10.6660 -3.1491 2.0758 -1174.1594 -1102.3677 -205.3520 -42.4215 -6.4291 14.8396</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="0.094374"
                                 y3="0.630987"
                                 z3="-1.741048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.97124"
                                 y3="2.444687"
                                 z3="-0.700851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.913013"
                                 y3="0.803351"
                                 z3="0.776147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.881452"
                                 y3="0.155324"
                                 z3="-0.076179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.102943"
                                 y3="1.253711"
                                 z3="-0.825665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.576566"
                                 y3="-0.810586"
                                 z3="-1.061972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.448386"
                                 y3="-1.84226"
                                 z3="-0.311465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.466818"
                                 y3="-1.124141"
                                 z3="0.604895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.733435"
                                 y3="-0.156768"
                                 z3="1.556569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.253399"
                                 y3="2.181744"
                                 z3="0.086383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.228544"
                                 y3="1.170524"
                                 z3="-1.385155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.034119"
                                 y3="0.199066"
                                 z3="-0.519452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.779896"
                                 y3="-1.192739"
                                 z3="-0.563182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.08718"
                                 y3="0.691975"
                                 z3="0.290888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.567666"
                                 y3="-2.084049"
                                 z3="0.200434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.872085"
                                 y3="-0.1995"
                                 z3="1.056092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.615522"
                                 y3="-1.590162"
                                 z3="1.011644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.14546"
                                 y3="-0.434751"
                                 z3="0.530993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.802014"
                                 y3="1.832386"
                                 z3="-1.456959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.216498"
                                 y3="-0.213169"
                                 z3="-1.741597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.80823"
                                 y3="-1.309477"
                                 z3="-1.679421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.971528"
                                 y3="-2.497785"
                                 z3="-1.033093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.798118"
                                 y3="-2.49745"
                                 z3="0.305495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.50952"
                                 y3="1.528397"
                                 z3="1.386256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.049088"
                                 y3="-1.855874"
                                 z3="1.197221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.178819"
                                 y3="-0.544904"
                                 z3="-0.014273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.113662"
                                 y3="-0.762985"
                                 z3="2.266028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.46224"
                                 y3="0.41806"
                                 z3="2.157637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.007505"
                                 y3="1.674655"
                                 z3="1.038975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.71721"
                                 y3="3.159689"
                                 z3="0.282859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.753149"
                                 y3="1.423326"
                                 z3="-2.323221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.963426"
                                 y3="-1.562425"
                                 z3="-1.192161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.273806"
                                 y3="1.77098"
                                 z3="0.326657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.36417"
                                 y3="-3.160315"
                                 z3="0.162762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.681359"
                                 y3="0.188712"
                                 z3="1.684919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.226307"
                                 y3="-2.281333"
                                 z3="1.603541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.1552999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO2/c1-2-6-11(7-3-1)14-16-10-13(17-14)12-8-4-5-9-15-12/h1-3,6-7,12-15H,4-5,8-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,7,8,13,14,6,9,10,12,4,5,11,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3/rA:36OONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s6;s7;s3s8;s2s5;s1s2;s11;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.346710 0.000000 3.782949 4.467989 0.000000 2.488311 3.710694 1.486781 0.000000 1.497639 2.395044 2.458654 1.540864 0.000000 2.949670 4.828471 2.469144 1.545301 2.547298 0.000000 4.405684 6.169491 2.910117 2.549702 3.917976 1.545213 0.000000 5.263287 6.634303 2.481705 2.963952 4.360773 2.539649 1.546808 0.000000 4.973690 5.830735 1.484580 2.488595 3.818897 2.936423 2.532130 1.542512 0.000000 2.402007 1.479398 3.073969 2.604488 1.553962 3.958517 5.153525 5.380578 4.443054 0.000000 1.472370 1.469002 4.685994 3.523652 2.399121 4.302105 5.665982 6.454683 5.919179 2.320376 0.000000 2.491854 2.491070 5.149549 3.940825 3.323733 4.751015 5.853899 6.728835 6.140127 3.087197 1.530400 0.000000 2.868141 3.728772 5.272720 3.931909 3.790089 4.401544 5.274483 6.355356 5.996949 3.992913 2.562155 1.415508 0.000000 3.775550 2.921087 6.020814 5.010992 4.372570 6.013813 7.035538 7.775588 6.988784 3.663428 2.548070 1.417233 2.447565 0.000000 4.269337 4.885728 6.221445 4.988583 5.066251 5.447798 6.042631 7.111187 6.727361 5.115507 3.859999 2.452656 1.413551 2.825666 0.000000 4.924074 4.300404 6.864520 5.874617 5.513959 6.815037 7.626151 8.402134 7.622089 4.861099 3.850320 2.453429 2.825921 1.412919 2.446464 0.000000 5.125832 5.119070 6.957452 5.869140 5.807515 6.576442 7.191173 8.105976 7.507245 5.481965 4.366200 2.836623 2.451030 2.450874 1.414210 1.414829 0.000000 2.720800 3.780083 2.171921 1.121842 2.166387 2.174133 2.827416 3.392954 2.797622 2.799910 3.447380 3.408062 3.213950 4.386617 4.076366 5.050429 4.922698 0.000000 2.107155 2.938971 2.698147 2.173799 1.105485 2.782309 4.186373 4.482574 4.094932 2.214083 3.102822 4.273473 4.772871 5.315988 6.097502 6.529885 6.867135 3.085924 0.000000 3.234232 5.067988 2.732115 2.166045 2.730894 1.108291 2.180134 2.810550 3.338907 4.225763 4.669053 5.406714 5.226105 6.684807 6.381868 7.620713 7.493527 3.082687 2.503213 0.000000 2.589691 4.772504 3.422631 2.172876 2.792179 1.104751 2.201198 3.510063 3.937865 4.210010 3.931793 4.287759 3.759557 5.643844 4.825172 6.401646 6.061164 2.467861 3.149735 1.785770 0.000000 5.032170 6.997812 3.910410 3.510426 4.727106 2.189382 1.106408 2.194360 3.499056 6.080764 6.373475 6.603380 5.916319 7.858299 6.667370 8.436177 7.909997 3.832640 4.861773 2.508290 2.551406 0.000000 4.613642 6.296468 3.336166 2.832519 4.268999 2.182788 1.110298 2.181783 2.814035 5.330897 5.703187 5.594842 4.838914 6.693981 5.382711 7.094758 6.515873 2.652707 4.779744 3.095734 2.516158 1.780086 0.000000 4.051951 4.160684 1.029918 2.102026 2.635622 3.386614 3.889094 3.387845 2.089678 2.684514 4.667110 5.103284 5.440954 5.763895 6.343009 6.619632 6.883450 2.538914 2.945649 3.649155 4.236002 4.919437 4.178370 0.000000 6.274320 7.638184 3.436801 3.962371 5.416055 3.508554 2.199674 1.106943 2.178770 6.366707 7.432121 7.572422 7.083346 8.573905 7.685089 9.074736 8.670670 4.207346 5.584928 3.833212 4.367697 2.558805 2.504727 4.235379 0.000000 5.496913 6.872573 2.752532 3.371466 4.528370 2.817797 2.183083 1.107172 2.169638 5.630675 6.773205 7.268781 7.010328 8.363596 7.900829 9.120518 8.915465 4.071539 4.374432 2.635223 3.836425 2.511830 3.095549 3.658581 1.789746 0.000000 5.207294 5.981468 2.171040 2.801350 4.203406 3.371398 2.814310 2.172746 1.120245 4.647944 5.993692 5.931618 5.668865 6.668473 6.187841 7.112111 6.894899 2.644220 4.724087 4.046471 4.191583 3.824874 2.636593 2.527729 2.466299 3.084186 0.000000 5.858612 6.465360 2.111177 3.423366 4.569823 3.928260 3.497629 2.188473 1.105834 5.011488 6.745562 7.029754 6.997270 7.781615 7.714323 8.429458 8.402172 3.791344 4.705574 4.141781 4.975055 4.350139 3.834049 2.375077 2.537237 2.481528 1.795906 0.000000 2.971220 2.132775 3.059031 2.668350 2.210694 4.155457 5.112294 5.295398 4.197218 1.110244 2.760705 2.951817 3.732321 3.318086 4.624439 4.295082 4.865960 2.457024 3.086896 4.657215 4.426241 6.126616 5.080942 2.545076 6.169182 5.738791 4.146014 4.775882 0.000000 3.298250 2.080811 3.258407 3.242002 2.238384 4.585723 5.729924 5.702146 4.660347 1.100045 3.244226 4.120534 5.088708 4.534651 6.188214 5.739658 6.470300 3.628356 2.442437 4.660583 5.001431 6.658027 6.027762 2.662889 6.690075 5.806742 5.006327 5.005654 1.817209 0.000000 2.092862 2.070421 5.635914 4.457281 3.229351 5.032648 6.462753 7.331538 6.903048 3.226085 1.104123 2.198031 3.153133 3.024579 4.397039 4.306183 4.865272 4.472240 3.681974 5.264390 4.534988 7.057724 6.557185 5.651691 8.331693 7.566859 7.037543 7.727853 3.796683 3.988644 0.000000 2.496252 4.037126 4.949536 3.505624 3.512096 3.621291 4.507551 5.736641 5.620665 4.139340 2.752552 2.168357 1.094945 3.433961 2.187464 3.920779 3.448353 2.947593 4.386629 4.426526 2.825506 5.025332 4.155293 5.316273 6.476541 6.336398 5.405628 6.676924 4.046039 5.224804 3.289023 0.000000 4.113347 2.609878 6.278143 5.417500 4.555364 6.543671 7.658366 8.269003 7.370910 3.559162 2.733851 2.173393 3.436162 1.095610 3.921202 2.184676 3.447210 4.943372 5.380428 7.094968 6.272213 8.518576 7.422144 5.884595 9.120446 8.770771 7.140161 8.064074 3.344458 4.225948 3.074916 4.330849 0.000000 4.903356 5.839702 6.628389 5.392203 5.699253 5.606431 5.978960 7.141700 6.938643 5.949377 4.737284 3.443804 2.177091 3.921645 1.095982 3.440679 2.179877 4.458900 6.701317 6.592124 4.922211 6.481518 5.206629 6.872686 7.597899 7.985511 6.338577 7.961417 5.449638 7.032195 5.250068 2.520149 5.017168 0.000000 5.894106 4.954423 7.673209 6.795077 6.394952 7.824416 8.614125 9.304794 8.422861 5.556918 4.723478 3.444886 3.921843 2.176695 3.440471 1.095927 2.180298 5.972611 7.389668 8.618508 7.461778 9.459245 8.066031 7.320704 9.954888 10.032376 7.874375 9.158683 4.946735 6.319575 5.115063 5.016682 2.515881 4.347678 0.000000 6.191621 6.183926 7.821109 6.787007 6.840941 7.452995 7.922180 8.826483 8.238535 6.502967 5.462069 3.932577 3.444511 3.444013 2.181449 2.181559 1.095955 5.780666 7.913912 8.417992 6.938154 8.614127 7.146620 7.741616 9.294034 9.699943 7.524587 9.115075 5.810926 7.469088 5.938052 4.356509 4.354186 2.513167 2.512929 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7845685 0.2756742 0.2404807</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= 201 202 202 202 202 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="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= 9870 NPrTT= 49869 LenC2= 9027 LenP2D= 29580.</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= 208 RedAO= T EigKep= 1.06D-03 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 205 205 205 205 205 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">-748.763481160135</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.849614566516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086133406381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.045124928805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195510362289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.049275282213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004150353408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.053375818932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004100536719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.053726372176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000350553244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.053758096457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031724280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.053761604960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003508504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.053728325626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000033279335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.053728639671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000314045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.053728618253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.053728698996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.053728700696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.053728700969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.053728700991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.053728700996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-749.053728701</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.464815338803e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.181326997375e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.468015882849e+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=240953602.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151326 IEndB=      151326 NGot=  4160749568 MDV=  3924360527</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3924360527 LenY=  3924316822</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=  21736 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">4.51690017e-01 -3.38334798e-01 4.99980776e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008597009 -0.022781162 0.000795998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009758697 0.026269453 0.001975810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001691437 0.007252088 -0.007768869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003794385 0.002006371 -0.015573468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031423263 0.002410400 0.004427396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000274767 -0.004146367 -0.002422133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000900661 -0.000816082 -0.000731629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004132486 -0.001659760 0.000342070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010712080 0.003331623 -0.000353218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013094430 0.007264304 0.020829471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036949348 -0.011489390 -0.025177356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010806677 -0.000270378 -0.005633904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006380701 -0.005912066 0.007749134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001785372 0.006835851 -0.005730147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001768953 -0.006918268 0.006241102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009947757 0.003914375 -0.002353779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010984675 -0.006938998 0.003606911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009223128 -0.010387770 0.007292499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009481886 0.006863837 -0.001599043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001149127 0.006437712 -0.002848844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007405795 0.000024316 -0.000553663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002104811 -0.004345843 -0.005083809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002469497 -0.005912933 0.005037478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002655246 0.009289387 0.005256701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005953111 -0.002894759 0.003913363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001794099 0.005530370 -0.003407191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001203574 -0.012739984 0.009446871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004457906 0.004789295 0.002988850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005378929 -0.008266959 0.008619611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000844463 0.006541432 0.000019186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004465512 0.008496476 -0.006235250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006751804 0.000026338 -0.002335743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000852667 0.005634269 -0.004327547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000858736 -0.005545463 0.003760551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006019503 0.001857923 -0.001903900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005553495 -0.003749638 0.001736490</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036949348</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008721056</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-749.072376267131</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.072396997724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020730593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.072396685622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000312102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.072397166091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000480469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.072397178814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.072397183909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.072397184060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.072397184082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-749.072397184</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.452763421832e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.200376338613e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.478409866736e+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=240953602.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151326 IEndB=      151326 NGot=  4160749568 MDV=  3924360527</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3924360527 LenY=  3924316822</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=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="208">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="208">-18.777498 -18.769169 -13.982631 -9.999323 -9.954245 -9.952960 -9.927523 -9.917894 -9.914505 -9.909076 -9.908705 -9.908454 -9.906679 -9.905847 -9.888634 -9.887749 -9.883743 -0.987468 -0.899480 -0.829888 -0.778888 -0.721863 -0.706353 -0.687493 -0.675338 -0.658867 -0.589228 -0.587589 -0.560691 -0.547066 -0.530234 -0.522878 -0.494538 -0.472850 -0.461120 -0.453928 -0.430078 -0.420214 -0.406647 -0.404129 -0.392597 -0.385849 -0.375593 -0.373697 -0.369783 -0.360386 -0.354196 -0.347974 -0.345194 -0.321811 -0.317850 -0.305501 -0.302183 -0.297602 -0.283562 -0.280353 -0.268411 -0.265665 -0.229411 -0.226130 -0.222832 -0.211756 -0.172549 -0.044290 -0.039959 0.028154 0.053251 0.075667 0.082331 0.087770 0.097562 0.106937 0.108953 0.115767 0.117927 0.130731 0.133984 0.135548 0.138614 0.142398 0.148244 0.150847 0.158624 0.160973 0.165803 0.175730 0.177723 0.183716 0.188086 0.197753 0.203918 0.209391 0.213567 0.216249 0.221143 0.226569 0.238628 0.243258 0.250069 0.263421 0.269970 0.276659 0.284364 0.288568 0.294422 0.303215 0.308617 0.314969 0.322285 0.329157 0.334929 0.340988 0.345983 0.356869 0.364150 0.365936 0.369845 0.375141 0.390642 0.394636 0.402357 0.404653 0.414432 0.419922 0.426434 0.430416 0.439360 0.442014 0.452246 0.463829 0.481572 0.492358 0.500139 0.506452 0.518709 0.521189 0.532636 0.549127 0.588809 0.603317 0.613577 0.624807 0.632571 0.647175 0.664056 0.680510 0.716744 0.728431 0.754030 0.787131 0.809834 0.837037 0.867179 0.882003 0.890968 0.902886 0.927232 0.934546 0.957595 0.969428 0.976341 0.983946 1.004546 1.013479 1.021044 1.025552 1.029901 1.049570 1.085069 1.100846 1.110380 1.124214 1.128150 1.132107 1.146950 1.177179 1.180984 1.194509 1.218956 1.245626 1.258741 1.280164 1.322951 1.346595 1.374444 1.408239 1.481250 1.511411 1.563442 1.740981 1.805863 22.296336 22.459158 22.517598 22.539143 22.555036 22.581698 22.590968 22.607210 22.643791 22.659264 22.679055 22.682861 22.688818 22.778683 31.527396 41.522049 41.561328</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="208">29.117262 29.117116 22.048886 15.959383 15.958235 15.957405 15.958556 15.959268 15.954342 15.956183 15.955801 15.956196 15.954917 15.954808 15.958359 15.957935 15.956938 2.260965 2.757679 1.696220 1.501500 1.560324 1.444370 1.606001 1.612503 1.601101 1.702324 1.595784 1.489215 1.474089 1.550674 1.575543 1.146207 1.082613 1.159813 1.278185 1.495447 1.420105 1.254266 1.199705 1.380926 1.324720 1.258411 1.187493 1.224176 1.284907 1.428180 1.464771 1.283176 1.086462 1.414223 1.532130 1.574079 1.193907 1.996643 1.110011 1.725948 1.483427 1.301408 1.241556 2.106038 2.251060 1.638297 1.441506 1.375706 1.932589 2.195119 1.240153 1.532966 1.269682 1.268659 1.188136 1.157476 1.205615 1.378889 1.308833 1.391280 1.519201 1.269748 1.354634 1.422705 1.350358 1.352194 1.515535 1.494190 1.411827 1.342682 1.321055 1.840227 1.632276 1.411085 1.616678 1.234765 1.221531 1.504490 1.322348 1.262869 1.422520 1.495769 1.424676 1.776794 1.510333 1.407283 1.618523 1.460633 1.629886 1.749577 1.569801 1.658208 1.533097 1.783411 1.488098 1.664001 1.793218 1.520051 1.716604 1.984339 1.789669 1.835683 1.681629 1.675250 1.752956 1.674106 1.762001 2.269560 2.248398 2.241988 2.114766 2.201215 2.326004 2.066460 2.096469 1.883935 2.323415 1.993153 1.846727 2.053747 1.950965 1.991632 1.833249 2.358731 2.112320 2.696233 1.769977 1.989812 2.119180 2.889232 2.269627 2.558421 2.377905 2.580232 2.806683 2.770591 2.835013 2.957249 2.846679 2.806640 2.912974 2.956452 2.874031 3.062532 2.998724 2.951583 3.005041 3.021171 2.879587 2.898256 2.978500 2.919284 2.896211 2.647625 2.647231 2.716584 2.737051 2.741878 2.781828 2.624659 2.786702 2.752484 2.851052 2.769050 2.826044 3.052555 2.906478 2.841297 2.905634 3.095906 3.090772 3.727688 4.860105 5.133021 57.408390 57.414575 57.406012 57.412771 57.405899 57.399820 57.399614 57.401072 57.393434 57.390933 57.382749 57.393480 57.380664 57.381754 80.071815 105.845628 105.845081</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.452763421832D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4852.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-29T17:24:59.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <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">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <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">15  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">16  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">17  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">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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="208">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="208">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|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="208">1.13243 0.85929 0.94679 0.92399 0.93732 1.25426 1.20814 0.17407 0.44691 0.40277 1.13246 0.85926 0.95389 0.90761 1.10912 1.09647 1.18867 0.33961 0.31496 0.34221 1.15937 0.83097 0.82959 0.79960 1.02652 0.98021 1.03103 0.22607 0.20537 0.24787 1.17439 0.81404 0.73351 0.56332 0.85453 0.87089 0.85905 0.03519 0.03939 0.11806 1.17449 0.81390 0.74669 0.57046 0.83826 0.86708 0.82869 0.11512 0.06834 0.10221 1.17428 0.81419 0.72421 0.61615 0.90153 0.88342 0.88031 0.14777 0.12732 0.13361 1.17430 0.81425 0.72204 0.62830 0.88094 0.88250 0.89124 0.12276 0.15417 0.15221 1.17430 0.81426 0.72580 0.60758 0.88235 0.89117 0.88378 0.14767 0.10709 0.11872 1.17435 0.81427 0.73208 0.63032 0.87961 0.86513 0.87677 0.14893 0.14400 0.15298 1.17440 0.81410 0.74376 0.64083 0.75667 0.95151 0.88440 0.08421 0.20109 0.12865 1.17459 0.81383 0.76111 0.59143 0.79608 0.76250 0.91934 0.04906 0.09836 0.17677 1.17440 0.81397 0.75843 0.39396 0.85499 0.91127 0.82366 0.01134 -0.15215 0.06123 1.17440 0.81404 0.75317 0.55375 0.86957 0.90963 0.83053 0.19602 0.06588 0.20813 1.17439 0.81406 0.75200 0.55513 0.84340 0.94839 0.81894 0.11716 0.19511 0.14954 1.17442 0.81415 0.75546 0.52015 0.84751 0.93647 0.81921 0.07136 0.15460 0.12570 1.17442 0.81415 0.75566 0.52123 0.86090 0.91317 0.82870 0.18545 -0.03262 0.19920 1.17443 0.81417 0.75624 0.53256 0.85462 0.92002 0.82553 0.13827 0.04103 0.18084 0.51265 0.27622 0.51587 0.23357 0.51152 0.28882 0.51292 0.26263 0.51535 0.26748 0.51309 0.29474 0.50995 0.23245 0.51389 0.29567 0.51196 0.28153 0.51232 0.31011 0.51676 0.27175 0.51301 0.27701 0.51504 0.24404 0.51582 0.23139 0.51231 0.22790 0.51294 0.22791 0.51600 0.25644 0.51595 0.25664 0.51588 0.25539</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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.285961 -0.244272 -0.336588 -0.062362 -0.125244 -0.402784 -0.422710 -0.352721 -0.418432 -0.379621 -0.143067 0.348904 -0.375106 -0.368126 -0.219035 -0.220254 -0.237718 0.211128 0.250561 0.199657 0.224456 0.217171 0.192174 0.257609 0.190435 0.206511 0.177572 0.211484 0.209982 0.240917 0.252797 0.259798 0.259150 0.227555 0.227414 0.228728</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.68738671e-01 -3.84198546e-01 9.12499850e-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">0.4289 -0.9765 2.3193</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5528</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.6370 -99.5914 -101.9668</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0368 -0.6724 2.3300</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.4281 0.4736 -1.9017 1.0368 -0.6724 2.3300</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-71.0094 -19.9329 24.3372 -16.7829 -8.9817 32.0289 -17.7422 3.5119 16.5914 7.9366</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4546.9659 -1242.8433 -697.1338 -0.6558 -113.5081 126.8090 113.2114 -2.5735 93.7054 -950.6740 -818.0301 -315.5527 9.5060 -23.9745 22.6511</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">-749.0723972</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.169E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.556E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.061749,0.3521211,-1.4138701,0.7708456,-0.4999284,1.7322957</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H19N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1687387 -0.3841985 0.9124998</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="0.09437423"
                        y3="0.63098684"
                        z3="-1.74104817">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000062198 0.000035668 -0.000049922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000044160 0.000063535 0.000014895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000029062 0.000033052 -0.000020658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000025646 0.000003956 0.000010420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000017289 0.000044767 0.000065157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005645 0.000000934 -0.000021284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000008357 0.000008234 -0.000027715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006212 -0.000008002 0.000007390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007927 -0.000057032 -0.000007973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000083581 -0.000079533 0.000009302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000101477 -0.000034349 0.000030750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001335 -0.000009545 -0.000018882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005814 0.000049905 -0.000000374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000035287 0.000002724 0.000025879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000026569 -0.000010158 0.000006431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000012106 0.000039824 -0.000003551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000011773 -0.000018529 0.000000058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002100 -0.000001520 -0.000002782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003439 -0.000002572 -0.000004397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002559 0.000001268 -0.000001220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007078 0.000002127 -0.000011333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012355 -0.000002099 -0.000019830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000015554 -0.000023473 -0.000015287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003115 -0.000016942 0.000027490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002207 -0.000021380 -0.000022869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004135 -0.000012738 -0.000005099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001568 -0.000012432 -0.000006085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005922 -0.000027874 -0.000003286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006949 0.000010856 0.000022430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000012634 -0.000003429 0.000024460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000363 0.000015954 0.000007534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000013489 0.000003959 -0.000006229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000009268 0.000011646 0.000012770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000009060 0.000008527 -0.000017539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001026 -0.000000224 0.000011115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000011024 0.000004895 -0.000009766</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.97123998"
                        y3="2.44468656"
                        z3="-0.70085126"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.9130131"
                        y3="0.80335109"
                        z3="0.77614712"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.88145186"
                        y3="0.15532378"
                        z3="-0.07617876"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.10294306"
                        y3="1.25371136"
                        z3="-0.8256648"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.57656608"
                        y3="-0.81058553"
                        z3="-1.06197242"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.44838595"
                        y3="-1.84225955"
                        z3="-0.31146482"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.46681801"
                        y3="-1.12414071"
                        z3="0.60489524"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.73343455"
                        y3="-0.15676834"
                        z3="1.55656893"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.25339919"
                        y3="2.18174362"
                        z3="0.08638277"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2285441"
                        y3="1.17052397"
                        z3="-1.38515517"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.03411925"
                        y3="0.19906581"
                        z3="-0.51945211"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.77989575"
                        y3="-1.19273867"
                        z3="-0.56318243"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.08718034"
                        y3="0.69197492"
                        z3="0.29088818"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.56766614"
                        y3="-2.08404946"
                        z3="0.20043402"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.87208533"
                        y3="-0.19949989"
                        z3="1.05609234"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.61552239"
                        y3="-1.59016213"
                        z3="1.01164385"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.14546043"
                        y3="-0.43475144"
                        z3="0.53099297"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.80201438"
                        y3="1.83238577"
                        z3="-1.45695925"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.21649823"
                        y3="-0.21316881"
                        z3="-1.74159668"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.80823034"
                        y3="-1.30947714"
                        z3="-1.67942106"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.97152774"
                        y3="-2.49778537"
                        z3="-1.03309266"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.79811846"
                        y3="-2.49745009"
                        z3="0.30549535"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.50952007"
                        y3="1.52839676"
                        z3="1.38625629"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.04908838"
                        y3="-1.85587421"
                        z3="1.19722063"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.17881892"
                        y3="-0.54490395"
                        z3="-0.01427303"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.11366226"
                        y3="-0.76298506"
                        z3="2.26602762"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.46223979"
                        y3="0.41806035"
                        z3="2.15763749"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.00750467"
                        y3="1.67465489"
                        z3="1.03897464"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.71720976"
                        y3="3.15968877"
                        z3="0.28285854"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.75314946"
                        y3="1.42332609"
                        z3="-2.32322091"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.9634255"
                        y3="-1.5624248"
                        z3="-1.19216064"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.27380609"
                        y3="1.77098044"
                        z3="0.32665657"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.36416973"
                        y3="-3.16031472"
                        z3="0.1627617"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.68135938"
                        y3="0.18871162"
                        z3="1.68491904"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.22630668"
                        y3="-2.28133275"
                        z3="1.60354089"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.1552999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H19NO2/c1-2-6-11(7-3-1)14-16-10-13(17-14)12-8-4-5-9-15-12/h1-3,6-7,12-15H,4-5,8-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,7,8,13,14,6,9,10,12,4,5,11,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3/rA:36OONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s6;s7;s3s8;s2s5;s1s2;s11;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s13;s14;s15;s16;s17;/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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000024022</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H19NO2)]</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="0.09437"
                        y3="0.63099"
                        z3="-1.74105"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.97124"
                        y3="2.44469"
                        z3="-0.70085"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.91301"
                        y3="0.80335"
                        z3="0.77615"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.88145"
                        y3="0.15532"
                        z3="-0.07618"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.10294"
                        y3="1.25371"
                        z3="-0.82567"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.57657"
                        y3="-0.81059"
                        z3="-1.06197"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.44839"
                        y3="-1.84226"
                        z3="-0.31147"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.46682"
                        y3="-1.12414"
                        z3="0.6049"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.73344"
                        y3="-0.15677"
                        z3="1.55657"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.2534"
                        y3="2.18174"
                        z3="0.08638"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.22854"
                        y3="1.17052"
                        z3="-1.38516"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.03412"
                        y3="0.19907"
                        z3="-0.51945"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.7799"
                        y3="-1.19274"
                        z3="-0.56318"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.08718"
                        y3="0.69198"
                        z3="0.29089"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.56767"
                        y3="-2.08405"
                        z3="0.20043"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.87209"
                        y3="-0.1995"
                        z3="1.05609"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.61552"
                        y3="-1.59016"
                        z3="1.01164"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.14546"
                        y3="-0.43475"
                        z3="0.53099"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.80201"
                        y3="1.83239"
                        z3="-1.45696"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.2165"
                        y3="-0.21317"
                        z3="-1.7416"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.80823"
                        y3="-1.30948"
                        z3="-1.67942"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.97153"
                        y3="-2.49779"
                        z3="-1.03309"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.79812"
                        y3="-2.49745"
                        z3="0.3055"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.50952"
                        y3="1.5284"
                        z3="1.38626"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.04909"
                        y3="-1.85587"
                        z3="1.19722"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.17882"
                        y3="-0.5449"
                        z3="-0.01427"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.11366"
                        y3="-0.76299"
                        z3="2.26603"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.46224"
                        y3="0.41806"
                        z3="2.15764"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.00751"
                        y3="1.67466"
                        z3="1.03897"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.71721"
                        y3="3.15969"
                        z3="0.28286"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.75315"
                        y3="1.42333"
                        z3="-2.32322"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.96343"
                        y3="-1.56243"
                        z3="-1.19216"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.27381"
                        y3="1.77098"
                        z3="0.32666"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.36417"
                        y3="-3.16032"
                        z3="0.16276"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.68136"
                        y3="0.18871"
                        z3="1.68492"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.22631"
                        y3="-2.28133"
                        z3="1.60354"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <formula concise="C 14 H 19 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.1552999999999</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/C14H19NO2/c1-2-6-11(7-3-1)14-16-10-13(17-14)12-8-4-5-9-15-12/h1-3,6-7,12-15H,4-5,8-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,7,8,13,14,6,9,10,12,4,5,11,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3/rA:36OONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s6;s7;s3s8;s2s5;s1s2;s11;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s13;s14;s15;s16;s17;/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-15902.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=000024022-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=3GB</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">000024022</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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000311 0.000094 0.081120 0.028834</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.246861e-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">1227.6177446549</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">484</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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="0.094374"
                                 y3="0.630987"
                                 z3="-1.741048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.97124"
                                 y3="2.444687"
                                 z3="-0.700851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.913013"
                                 y3="0.803351"
                                 z3="0.776147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.881452"
                                 y3="0.155324"
                                 z3="-0.076179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.102943"
                                 y3="1.253711"
                                 z3="-0.825665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.576566"
                                 y3="-0.810586"
                                 z3="-1.061972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.448386"
                                 y3="-1.84226"
                                 z3="-0.311465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.466818"
                                 y3="-1.124141"
                                 z3="0.604895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.733435"
                                 y3="-0.156768"
                                 z3="1.556569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.253399"
                                 y3="2.181744"
                                 z3="0.086383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.228544"
                                 y3="1.170524"
                                 z3="-1.385155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.034119"
                                 y3="0.199066"
                                 z3="-0.519452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.779896"
                                 y3="-1.192739"
                                 z3="-0.563182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.08718"
                                 y3="0.691975"
                                 z3="0.290888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.567666"
                                 y3="-2.084049"
                                 z3="0.200434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.872085"
                                 y3="-0.1995"
                                 z3="1.056092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.615522"
                                 y3="-1.590162"
                                 z3="1.011644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.14546"
                                 y3="-0.434751"
                                 z3="0.530993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.802014"
                                 y3="1.832386"
                                 z3="-1.456959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.216498"
                                 y3="-0.213169"
                                 z3="-1.741597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.80823"
                                 y3="-1.309477"
                                 z3="-1.679421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.971528"
                                 y3="-2.497785"
                                 z3="-1.033093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.798118"
                                 y3="-2.49745"
                                 z3="0.305495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.50952"
                                 y3="1.528397"
                                 z3="1.386256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.049088"
                                 y3="-1.855874"
                                 z3="1.197221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.178819"
                                 y3="-0.544904"
                                 z3="-0.014273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.113662"
                                 y3="-0.762985"
                                 z3="2.266028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.46224"
                                 y3="0.41806"
                                 z3="2.157637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.007505"
                                 y3="1.674655"
                                 z3="1.038975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.71721"
                                 y3="3.159689"
                                 z3="0.282859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.753149"
                                 y3="1.423326"
                                 z3="-2.323221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.963426"
                                 y3="-1.562425"
                                 z3="-1.192161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.273806"
                                 y3="1.77098"
                                 z3="0.326657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.36417"
                                 y3="-3.160315"
                                 z3="0.162762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.681359"
                                 y3="0.188712"
                                 z3="1.684919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.226307"
                                 y3="-2.281333"
                                 z3="1.603541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.1552999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO2/c1-2-6-11(7-3-1)14-16-10-13(17-14)12-8-4-5-9-15-12/h1-3,6-7,12-15H,4-5,8-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,7,8,13,14,6,9,10,12,4,5,11,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3/rA:36OONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s6;s7;s3s8;s2s5;s1s2;s11;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.346711 0.000000 3.782949 4.467989 0.000000 2.488311 3.710694 1.486781 0.000000 1.497639 2.395044 2.458654 1.540863 0.000000 2.949670 4.828472 2.469144 1.545300 2.547298 0.000000 4.405684 6.169492 2.910117 2.549703 3.917977 1.545213 0.000000 5.263287 6.634303 2.481706 2.963952 4.360773 2.539649 1.546808 0.000000 4.973691 5.830736 1.484580 2.488596 3.818897 2.936423 2.532131 1.542512 0.000000 2.402008 1.479398 3.073969 2.604489 1.553963 3.958518 5.153526 5.380579 4.443055 0.000000 1.472370 1.469003 4.685994 3.523652 2.399121 4.302105 5.665982 6.454683 5.919179 2.320376 0.000000 2.491854 2.491070 5.149549 3.940825 3.323733 4.751015 5.853899 6.728835 6.140127 3.087197 1.530400 0.000000 2.868141 3.728773 5.272720 3.931910 3.790089 4.401544 5.274483 6.355356 5.996949 3.992914 2.562155 1.415508 0.000000 3.775549 2.921087 6.020814 5.010992 4.372570 6.013812 7.035538 7.775588 6.988784 3.663428 2.548069 1.417232 2.447565 0.000000 4.269336 4.885728 6.221444 4.988583 5.066250 5.447798 6.042631 7.111187 6.727361 5.115506 3.859998 2.452656 1.413550 2.825666 0.000000 4.924073 4.300404 6.864520 5.874617 5.513958 6.815036 7.626150 8.402133 7.622089 4.861098 3.850320 2.453429 2.825921 1.412919 2.446464 0.000000 5.125831 5.119070 6.957452 5.869140 5.807515 6.576441 7.191173 8.105976 7.507245 5.481964 4.366199 2.836623 2.451029 2.450874 1.414209 1.414829 0.000000 2.720799 3.780082 2.171921 1.121842 2.166387 2.174133 2.827417 3.392954 2.797623 2.799910 3.447380 3.408061 3.213950 4.386616 4.076366 5.050429 4.922697 0.000000 2.107155 2.938971 2.698146 2.173799 1.105485 2.782310 4.186373 4.482575 4.094932 2.214083 3.102821 4.273473 4.772871 5.315988 6.097501 6.529884 6.867134 3.085924 0.000000 3.234232 5.067988 2.732115 2.166045 2.730894 1.108292 2.180135 2.810551 3.338908 4.225763 4.669053 5.406714 5.226105 6.684806 6.381867 7.620713 7.493527 3.082688 2.503214 0.000000 2.589691 4.772505 3.422631 2.172876 2.792179 1.104751 2.201198 3.510063 3.937865 4.210010 3.931793 4.287759 3.759557 5.643843 4.825172 6.401645 6.061163 2.467861 3.149735 1.785770 0.000000 5.032170 6.997812 3.910409 3.510426 4.727106 2.189382 1.106407 2.194360 3.499057 6.080765 6.373475 6.603380 5.916320 7.858298 6.667370 8.436176 7.909997 3.832641 4.861773 2.508290 2.551406 0.000000 4.613642 6.296468 3.336166 2.832519 4.268999 2.182788 1.110298 2.181783 2.814036 5.330897 5.703187 5.594841 4.838913 6.693981 5.382711 7.094757 6.515873 2.652707 4.779743 3.095734 2.516158 1.780087 0.000000 4.051951 4.160684 1.029918 2.102026 2.635622 3.386614 3.889094 3.387846 2.089678 2.684514 4.667110 5.103283 5.440954 5.763895 6.343009 6.619631 6.883450 2.538914 2.945649 3.649155 4.236002 4.919437 4.178370 0.000000 6.274320 7.638184 3.436800 3.962371 5.416055 3.508553 2.199674 1.106942 2.178769 6.366707 7.432120 7.572421 7.083346 8.573904 7.685089 9.074735 8.670669 4.207346 5.584928 3.833212 4.367697 2.558806 2.504728 4.235378 0.000000 5.496913 6.872574 2.752532 3.371466 4.528370 2.817797 2.183084 1.107172 2.169638 5.630675 6.773205 7.268781 7.010329 8.363596 7.900829 9.120518 8.915464 4.071539 4.374433 2.635223 3.836425 2.511830 3.095549 3.658581 1.789746 0.000000 5.207295 5.981468 2.171040 2.801351 4.203406 3.371398 2.814311 2.172747 1.120245 4.647944 5.993692 5.931618 5.668865 6.668473 6.187841 7.112111 6.894898 2.644221 4.724088 4.046471 4.191584 3.824874 2.636594 2.527730 2.466299 3.084186 0.000000 5.858612 6.465360 2.111177 3.423365 4.569823 3.928259 3.497629 2.188473 1.105833 5.011488 6.745561 7.029754 6.997270 7.781614 7.714322 8.429458 8.402172 3.791344 4.705574 4.141781 4.975054 4.350139 3.834049 2.375077 2.537236 2.481527 1.795906 0.000000 2.971220 2.132775 3.059032 2.668350 2.210695 4.155457 5.112295 5.295399 4.197219 1.110244 2.760705 2.951817 3.732322 3.318086 4.624438 4.295082 4.865960 2.457024 3.086896 4.657215 4.426242 6.126616 5.080942 2.545076 6.169182 5.738792 4.146014 4.775883 0.000000 3.298251 2.080812 3.258406 3.242002 2.238385 4.585723 5.729925 5.702146 4.660347 1.100045 3.244227 4.120534 5.088708 4.534651 6.188214 5.739658 6.470300 3.628356 2.442437 4.660583 5.001431 6.658027 6.027762 2.662888 6.690075 5.806742 5.006327 5.005654 1.817209 0.000000 2.092861 2.070421 5.635913 4.457281 3.229351 5.032648 6.462753 7.331537 6.903048 3.226085 1.104123 2.198031 3.153133 3.024579 4.397039 4.306183 4.865272 4.472239 3.681973 5.264389 4.534987 7.057724 6.557184 5.651691 8.331692 7.566859 7.037543 7.727853 3.796683 3.988644 0.000000 2.496252 4.037127 4.949537 3.505625 3.512097 3.621292 4.507551 5.736641 5.620666 4.139340 2.752552 2.168357 1.094945 3.433961 2.187464 3.920778 3.448353 2.947594 4.386629 4.426526 2.825506 5.025333 4.155293 5.316274 6.476541 6.336398 5.405629 6.676924 4.046040 5.224804 3.289022 0.000000 4.113347 2.609878 6.278143 5.417500 4.555364 6.543671 7.658366 8.269002 7.370911 3.559162 2.733852 2.173393 3.436162 1.095610 3.921201 2.184675 3.447209 4.943371 5.380428 7.094968 6.272213 8.518576 7.422143 5.884595 9.120445 8.770771 7.140160 8.064074 3.344458 4.225948 3.074917 4.330849 0.000000 4.903356 5.839703 6.628390 5.392204 5.699253 5.606431 5.978960 7.141700 6.938644 5.949378 4.737284 3.443805 2.177091 3.921645 1.095983 3.440679 2.179877 4.458901 6.701317 6.592125 4.922211 6.481519 5.206628 6.872686 7.597899 7.985512 6.338577 7.961417 5.449638 7.032196 5.250069 2.520149 5.017167 0.000000 5.894106 4.954423 7.673209 6.795077 6.394951 7.824416 8.614125 9.304793 8.422861 5.556917 4.723478 3.444886 3.921843 2.176695 3.440470 1.095927 2.180298 5.972610 7.389668 8.618507 7.461777 9.459245 8.066031 7.320703 9.954887 10.032375 7.874374 9.158683 4.946734 6.319575 5.115063 5.016682 2.515880 4.347679 0.000000 6.191621 6.183927 7.821109 6.787008 6.840942 7.452995 7.922181 8.826483 8.238536 6.502968 5.462070 3.932578 3.444510 3.444013 2.181449 2.181560 1.095955 5.780666 7.913912 8.417992 6.938154 8.614127 7.146620 7.741616 9.294034 9.699943 7.524587 9.115075 5.810926 7.469088 5.938053 4.356509 4.354186 2.513167 2.512930 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H19NO2</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="0.181567"
                                 y3="-1.029682"
                                 z3="-1.423793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.305231"
                                 y3="-2.422982"
                                 z3="0.093819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.674388"
                                 y3="-0.616482"
                                 z3="1.022325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.655998"
                                 y3="-0.187813"
                                 z3="0.027518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.816164"
                                 y3="-1.415201"
                                 z3="-0.375542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.373642"
                                 y3="0.426129"
                                 z3="-1.195598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.303791"
                                 y3="1.585483"
                                 z3="-0.77322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.307232"
                                 y3="1.10838"
                                 z3="0.302928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.550646"
                                 y3="0.485201"
                                 z3="1.493965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.055491"
                                 y3="-2.006404"
                                 z3="0.767043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.519727"
                                 y3="-1.383516"
                                 z3="-0.921794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.2655"
                                 y3="-0.170065"
                                 z3="-0.361899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.951695"
                                 y3="1.139002"
                                 z3="-0.799543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.323403"
                                 y3="-0.363527"
                                 z3="0.561118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.685127"
                                 y3="2.245971"
                                 z3="-0.314958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.053936"
                                 y3="0.743914"
                                 z3="1.047162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.737858"
                                 y3="2.051573"
                                 z3="0.609139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.958162"
                                 y3="0.583891"
                                 z3="0.447076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.477158"
                                 y3="-2.181057"
                                 z3="-0.821242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.973825"
                                 y3="-0.36855"
                                 z3="-1.68199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.616156"
                                 y3="0.76587"
                                 z3="-1.924478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.841162"
                                 y3="1.984844"
                                 z3="-1.654061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.694608"
                                 y3="2.418289"
                                 z3="-0.363228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.25137"
                                 y3="-1.11962"
                                 z3="1.815193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.932058"
                                 y3="1.94934"
                                 z3="0.660279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.981348"
                                 y3="0.344802"
                                 z3="-0.131061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.971553"
                                 y3="1.295791"
                                 z3="2.006356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.265023"
                                 y3="0.069944"
                                 z3="2.228877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.275806"
                                 y3="-1.239015"
                                 z3="1.538546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.36889"
                                 y3="-2.90971"
                                 z3="1.229686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.072662"
                                 y3="-1.866075"
                                 z3="-1.74671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.132028"
                                 y3="1.276844"
                                 z3="-1.51232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.556196"
                                 y3="-1.378355"
                                 z3="0.902133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.435639"
                                 y3="3.256841"
                                 z3="-0.657123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.867226"
                                 y3="0.587941"
                                 z3="1.764997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.306511"
                                 y3="2.909902"
                                 z3="0.984669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.1552999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO2/c1-2-6-11(7-3-1)14-16-10-13(17-14)12-8-4-5-9-15-12/h1-3,6-7,12-15H,4-5,8-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,7,8,13,14,6,9,10,12,4,5,11,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3/rA:36OONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s6;s7;s3s8;s2s5;s1s2;s11;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7845684 0.2756742 0.2404807</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= 9870 NPrTT= 49869 LenC2= 9027 LenP2D= 29580.</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= 208 RedAO= T EigKep= 1.06D-03 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 205 205 205 205 205 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">-748.807197349753</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.880578212448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073380862695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.060990751353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180412538905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.065939435981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004948684628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.071860881255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005921445274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.072442496772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000581615517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.072477454037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034957265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.072481837376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004383338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.072462865739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018971637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.072463726589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000860850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.072463639259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000087330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.072463867622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000228363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.072463871424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.072463872199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.072463872244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.072463872273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-749.072463872</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.452760547197e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.200376207986e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.478409944739e+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=240953534.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151258 IEndB=      151258 NGot=   402653184 MDV=   166264211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264211 LenY=   166220506</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=  21736 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= 402652612 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=240812834.</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= 21736 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= 9.14D-15 1.00D-09 XBig12= 2.32D+02 5.68D+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= 9.14D-15 1.00D-09 XBig12= 4.87D+01 1.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 2.54D-01 6.87D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 4.88D-05 7.03D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 1.39D-08 1.18D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 1.07D-12 1.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 7.51D-16 3.11D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 499 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 153.35 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">175.148 3.991 157.738 14.715 -4.212 127.162</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">261.853 8.430 294.217 45.128 -11.179 228.771</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">PT2412.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-29T17:35:14.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.77749 -18.76917 -13.98262 -9.99932 -9.95425 -9.95296 -9.92752 -9.91789 -9.91452 -9.90908 -9.90871 -9.90845 -9.90668 -9.90586 -9.88863 -9.88775 -9.88374 -0.98747 -0.89948 -0.82988 -0.77889 -0.72187 -0.70635 -0.68749 -0.67534 -0.65887 -0.58923 -0.58759 -0.56069 -0.54707 -0.53023 -0.52288 -0.49454 -0.47285 -0.46112 -0.45393 -0.43008 -0.42021 -0.40664 -0.40413 -0.39260 -0.38585 -0.37559 -0.37370 -0.36978 -0.36038 -0.35419 -0.34797 -0.34519 -0.32181 -0.31785 -0.30550 -0.30218 -0.29760 -0.28356 -0.28035 -0.26841 -0.26566 -0.22942 -0.22614 -0.22283 -0.21176 -0.17254</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.04429 -0.03996 0.02814 0.05326 0.07567 0.08233 0.08776 0.09756 0.10694 0.10896 0.11576 0.11793 0.13073 0.13398 0.13555 0.13860 0.14239 0.14825 0.15085 0.15862 0.16098 0.16581 0.17573 0.17773 0.18372 0.18809 0.19776 0.20392 0.20939 0.21357 0.21625 0.22115 0.22657 0.23861 0.24325 0.25006 0.26341 0.26998 0.27667 0.28435 0.28859 0.29442 0.30322 0.30862 0.31496 0.32228 0.32916 0.33491 0.34100 0.34599 0.35687 0.36413 0.36592 0.36985 0.37514 0.39064 0.39461 0.40238 0.40463 0.41442 0.41991 0.42643 0.43040 0.43935 0.44202 0.45225 0.46383 0.48156 0.49234 0.50012 0.50646 0.51870 0.52117 0.53265 0.54914 0.58878 0.60333 0.61360 0.62478 0.63258 0.64720 0.66401 0.68051 0.71673 0.72842 0.75402 0.78707 0.80985 0.83701 0.86717 0.88200 0.89097 0.90288 0.92723 0.93455 0.95760 0.96944 0.97634 0.98394 1.00454 1.01350 1.02106 1.02556 1.02990 1.04956 1.08506 1.10085 1.11038 1.12422 1.12816 1.13211 1.14694 1.17718 1.18098 1.19451 1.21897 1.24562 1.25873 1.28016 1.32295 1.34658 1.37444 1.40824 1.48125 1.51141 1.56343 1.74098 1.80587 22.29633 22.45915 22.51759 22.53914 22.55503 22.58169 22.59096 22.60721 22.64379 22.65926 22.67905 22.68286 22.68882 22.77868 31.52740 41.52206 41.56133</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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.285973 -0.244306 -0.336582 -0.062413 -0.125138 -0.402747 -0.422876 -0.352588 -0.418504 -0.379686 -0.143061 0.348524 -0.374901 -0.368076 -0.218999 -0.220230 -0.237708 0.211189 0.250515 0.199655 0.224482 0.217182 0.192225 0.257632 0.190424 0.206506 0.177595 0.211468 0.210020 0.240946 0.252836 0.259788 0.259087 0.227568 0.227411 0.228737</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O N C C C C C C C C C C C C C C</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.02424792e-01 6.17918530e-01 7.65326228e-01</array>
                  </module>
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               <property>
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.75147627e+02 3.99134002e+00 1.57738221e+02 1.47145180e+01 -4.21229937e+00 1.27162033e+02</array>
                  </module>
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               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">10.7100 36.6272 43.5800 83.6707 112.9929 130.7412 182.2494 204.3497 222.7004 267.5985 299.3538 333.5783 375.3685 403.3010 409.4654 435.4201 443.7533 456.9322 478.6730 523.2106 605.9505 614.5433 658.0216 678.0773 705.6436 721.7712 740.6568 806.3533 828.8650 840.0619 846.6191 860.9584 866.7565 881.8684 911.2693 915.0921 927.6726 940.0199 972.3383 986.1985 988.8413 992.7283 999.4247 1023.3549 1034.3294 1054.3810 1070.8492 1072.6726 1078.4309 1114.5706 1130.5773 1145.1517 1155.8686 1170.8405 1180.2257 1190.0883 1204.3311 1210.6688 1235.1557 1243.1066 1261.3036 1270.0854 1282.5390 1294.8390 1308.7519 1312.5283 1322.5260 1333.7654 1336.5481 1346.1371 1357.3605 1374.2830 1382.5551 1433.6007 1449.5785 1458.8278 1461.7151 1464.8452 1469.3603 1472.7526 1477.2159 1592.0013 1612.0791 2841.4139 2853.0990 2963.8831 2967.3298 2986.2800 2987.1302 3025.0670 3029.8197 3035.4649 3040.5171 3052.0251 3064.4160 3104.6858 3123.0010 3132.8135 3146.0415 3155.5630 3165.7799 3421.4406</array>
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                        x3="5.049088"
                        y3="-1.855874"
                        z3="1.197221"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.178819"
                        y3="-0.544904"
                        z3="-0.014273"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.113662"
                        y3="-0.762985"
                        z3="2.266028"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.46224"
                        y3="0.41806"
                        z3="2.157637"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.007505"
                        y3="1.674655"
                        z3="1.038975"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.71721"
                        y3="3.159689"
                        z3="0.282859"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.753149"
                        y3="1.423326"
                        z3="-2.323221"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.963426"
                        y3="-1.562425"
                        z3="-1.192161"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.273806"
                        y3="1.77098"
                        z3="0.326657"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.36417"
                        y3="-3.160315"
                        z3="0.162762"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.681359"
                        y3="0.188712"
                        z3="1.684919"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.226307"
                        y3="-2.281333"
                        z3="1.603541"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.1552999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H19NO2/c1-2-6-11(7-3-1)14-16-10-13(17-14)12-8-4-5-9-15-12/h1-3,6-7,12-15H,4-5,8-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,7,8,13,14,6,9,10,12,4,5,11,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3/rA:36OONCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s6;s7;s3s8;s2s5;s1s2;s11;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
