<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255505</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.89421"
                        y3="1.91457"
                        z3="-0.56673"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.29866"
                        y3="-2.20309"
                        z3="0.19324"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.05574"
                        y3="0.06094"
                        z3="0.6461"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.67619"
                        y3="-1.27542"
                        z3="-0.59077"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.89449"
                        y3="-0.01585"
                        z3="-0.34852"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.33633"
                        y3="0.62463"
                        z3="0.98398"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.84474"
                        y3="0.89756"
                        z3="0.98555"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.61581"
                        y3="-0.39779"
                        z3="0.70426"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.15259"
                        y3="-1.03169"
                        z3="-0.61722"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.39844"
                        y3="-0.40634"
                        z3="-0.3013"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.48524"
                        y3="0.79368"
                        z3="-0.33781"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.97307"
                        y3="0.55996"
                        z3="-0.07834"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.53321"
                        y3="-0.72402"
                        z3="-0.04497"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.78448"
                        y3="1.68553"
                        z3="0.12609"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.90463"
                        y3="-0.88524"
                        z3="0.1963"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.1516"
                        y3="1.54144"
                        z3="0.37254"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7134"
                        y3="0.2614"
                        z3="0.40814"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.69914"
                        y3="-2.49105"
                        z3="0.43904"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.04214"
                        y3="0.73465"
                        z3="-1.17094"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.07867"
                        y3="-0.04452"
                        z3="1.82728"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.7734"
                        y3="1.56585"
                        z3="1.13728"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.15106"
                        y3="1.31981"
                        z3="1.96049"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.09427"
                        y3="1.66507"
                        z3="0.22825"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.7025"
                        y3="-0.2042"
                        z3="0.66732"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.4508"
                        y3="-1.11602"
                        z3="1.53254"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.46578"
                        y3="-0.39069"
                        z3="-1.46997"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.64371"
                        y3="-2.02045"
                        z3="-0.75258"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.39348"
                        y3="-1.68823"
                        z3="-1.48739"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.2103"
                        y3="-1.01829"
                        z3="0.60766"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.14959"
                        y3="-1.0777"
                        z3="-1.14967"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.93228"
                        y3="-1.62052"
                        z3="-0.20539"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.33467"
                        y3="2.68292"
                        z3="0.08663"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.77225"
                        y3="2.41981"
                        z3="0.53266"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.52897"
                        y3="0.92266"
                        z3="0.77798"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.31951"
                        y3="-2.03441"
                        z3="-0.3389"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.9884"
                        y3="-2.1337"
                        z3="1.43261"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.71423"
                        y3="-3.58545"
                        z3="0.38067"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" 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 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <formula concise="C14H19NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.15469999999988</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/C14H19NO3/c1-18-14-8-10(5-6-12(14)16)13(17)9-11-4-2-3-7-15-11/h5-6,8,11,15-16H,2-4,7,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,7,8,6,14,16,9,13,10,12,5,17,11,15,4,3,1,2/CRV:5.3,6.3,8.3,10.3,12.3,13.3,14.3,17.1/rA:37O1OONCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s1s10;s11;s12;s12;s2s13;s14;s3s15s16;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s13;s14;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5996.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=000255505.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000255505</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 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="37">15.9949146 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="37">0 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="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">11 15 18 17 34 5 9 28 6 10 19 7 20 21 8 22 23 9 24 25 26 27 11 29 30 12 13 14 15 31 16 32 17 17 33 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.2149 1.3755 1.4508 1.3779 0.9919 1.5021 1.4966 1.0268 1.543 1.5469 1.1231 1.5329 1.1069 1.1074 1.5335 1.1057 1.1067 1.5371 1.1044 1.1087 1.1118 1.1123 1.5084 1.1118 1.1101 1.4995 1.4012 1.4025 1.4018 1.0911 1.3966 1.0948 1.4191 1.3983 1.0874 1.0948 1.0948 1.0961</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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">15 17 5 5 9 4 4 4 6 6 10 5 5 5 7 7 20 6 6 6 8 8 22 7 7 7 9 9 24 4 4 4 8 8 26 5 5 5 11 11 29 1 1 10 11 11 13 12 12 15 12 12 16 2 2 13 14 14 17 3 3 15 2 2 2 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">2 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">18 34 9 28 28 6 10 19 10 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 29 30 29 30 30 10 12 12 13 14 14 15 31 31 16 32 32 13 17 17 17 33 33 15 16 16 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">117.796 111.1825 112.3128 109.5534 108.7635 109.7747 107.25 111.9515 110.8149 108.5022 108.5525 110.8887 109.8959 109.0737 109.6271 110.4109 106.8587 110.133 109.9684 110.1599 110.1821 110.2987 106.0242 110.7638 110.6596 109.594 109.88 109.2855 106.5591 110.4421 112.6642 107.0354 109.6784 109.7649 107.1443 112.5779 109.121 110.2508 110.8073 109.0812 104.7136 122.326 120.2501 117.4239 122.3913 117.5653 120.0419 120.0377 121.9525 118.0096 120.613 119.2195 120.1671 112.9582 127.6782 119.3636 119.4864 120.0905 120.4229 117.609 121.935 120.456 110.1111 110.1229 101.6805 111.0405 111.7664 111.7529</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">18 18 15 15 15 34 34 9 9 9 28 28 28 5 5 5 28 28 28 4 4 4 10 10 10 19 19 19 4 4 4 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 5 5 29 29 30 30 1 1 10 10 11 11 14 14 11 11 13 13 12 12 31 31 12 12 32 32 2 2 13 13 14 14 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">15 15 18 18 18 17 17 5 5 5 5 5 5 9 9 9 9 9 9 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 11 11 11 11 11 11 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="98">13 17 35 36 37 15 16 6 10 19 6 10 19 8 26 27 8 26 27 7 20 21 7 20 21 7 20 21 11 29 30 11 29 30 11 29 30 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 4 26 27 4 26 27 4 26 27 1 12 1 12 1 12 13 14 13 14 15 31 15 31 16 32 16 32 2 17 2 17 17 33 17 33 3 16 3 16 3 15 3 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">179.7177 -0.3381 61.5241 -61.2523 -179.8589 -179.8548 0.1151 -57.8501 -178.3169 62.7133 -178.8296 60.7036 -58.2662 57.9319 -65.0989 177.3814 179.3645 56.3337 -61.1861 56.6561 -64.7075 178.4541 174.9378 53.5741 -63.2643 -65.9738 172.6626 55.8242 -168.5928 67.9488 -46.535 71.603 -51.8554 -166.3391 -47.4551 -170.9136 74.6027 -56.2168 -177.8288 65.6669 65.3048 -56.3072 -172.8114 -177.2287 61.1593 -55.3449 55.8462 177.9616 -64.8103 177.331 -60.5536 56.6745 -65.9551 56.1603 173.3884 -56.3481 68.4043 -174.1333 -178.9182 -54.1658 63.2967 64.4914 -170.7562 -53.2938 9.5165 -170.493 132.0311 -47.9784 -113.2003 66.7902 168.4147 -11.1494 -11.5761 168.8599 -179.7222 0.0981 -0.1686 179.6517 179.982 0.2176 0.4072 -179.3572 179.8068 -0.1425 -0.0205 -179.9698 -0.3256 179.8256 179.4365 -0.4122 0.2525 -179.7179 -179.8065 0.2231 -179.9591 0.01 -0.1109 179.8582</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">214</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 10731 NPrTT= 54391 LenC2= 9144 LenP2D= 29432.</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= 218 RedAO= T EigKep= 4.43D-04 NBF= 218</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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 36 out of a maximum of 214</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="105">0.00173 0.00237 0.00442 0.00490 0.00542 0.00572 0.00674 0.00736 0.01126 0.01672 0.01960 0.01977 0.01993 0.02057 0.02071 0.02103 0.02119 0.02127 0.02199 0.02425 0.02882 0.03291 0.03909 0.03991 0.04068 0.04525 0.04699 0.04924 0.05048 0.05334 0.05542 0.05956 0.06357 0.06757 0.07850 0.08005 0.08067 0.08445 0.08649 0.08912 0.09704 0.10103 0.10779 0.11810 0.12145 0.12672 0.14272 0.15530 0.15827 0.15897 0.15969 0.15998 0.16064 0.16300 0.16794 0.17886 0.21021 0.22164 0.22867 0.23628 0.23824 0.24424 0.24837 0.25331 0.25579 0.26615 0.27139 0.27757 0.28134 0.28364 0.28865 0.29644 0.30759 0.31263 0.31856 0.32032 0.32328 0.32387 0.32481 0.32542 0.32664 0.32864 0.32945 0.33055 0.33189 0.33602 0.33978 0.34169 0.34297 0.34364 0.34542 0.35056 0.35298 0.39449 0.42045 0.42713 0.43547 0.44383 0.45960 0.46142 0.47456 0.48354 0.49332 0.71694 0.81929</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.67900406D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00084644 0.00000034</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000026 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="204">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="204">2.39818 2.65061 2.79588 2.65384 1.87033 2.81333 2.80220 1.94730 2.92476 2.91049 2.11392 2.92366 2.09569 2.08673 2.92332 2.09136 2.09761 2.91543 2.09249 2.09232 2.11798 2.09007 2.89359 2.09359 2.10284 2.83504 2.68276 2.68486 2.66426 2.06710 2.65273 2.06757 2.69688 2.67741 2.07596 2.08136 2.09204 2.07933 2.06541 1.93003 1.98183 1.94389 1.94723 1.89898 1.88942 1.95279 1.95724 1.87259 1.89379 1.94050 1.88971 1.90277 1.90878 1.92919 1.89184 1.93288 1.92345 1.90570 1.92981 1.90621 1.86433 1.92146 1.93295 1.91393 1.91410 1.89725 1.88342 1.91582 1.96014 1.89348 1.89051 1.92595 1.87778 2.00002 1.90331 1.91734 1.92227 1.87317 1.84095 2.11806 2.09816 2.06682 2.14243 2.06852 2.07223 2.12397 2.12443 2.03477 2.09928 2.06550 2.11840 2.03496 2.17299 2.07254 2.10576 2.09578 2.08154 2.06162 2.12913 2.09229 1.94028 1.92504 1.82589 1.92086 1.93294 1.91697 2.35076 -0.87092 1.12154 -1.01418 -3.07462 -3.09229 0.03069 -1.04158 3.11036 1.02436 3.02575 0.89450 -1.19149 1.06073 -1.04345 -3.11672 -3.00835 1.17066 -0.90261 0.96743 -1.12979 3.09860 3.05701 0.95979 -1.09501 -1.14837 3.03760 0.98279 -2.93236 1.18731 -0.82233 1.25568 -0.90784 -2.91749 -0.80962 -2.97313 1.30041 -0.95023 -3.09117 1.14939 1.13566 -1.00528 -3.04791 -3.06599 1.07626 -0.96638 0.94886 3.06868 -1.13780 3.08609 -1.07727 0.99944 -1.15046 0.96937 3.04608 -0.98498 1.16086 -3.07096 -3.11601 -0.97017 1.08119 1.11179 -3.02556 -0.97420 0.09884 -3.06102 2.25223 -0.90763 -2.03534 1.08798 -3.14028 0.00046 0.01937 -3.12307 -3.13276 0.00478 0.00968 -3.13596 3.13128 -0.00635 -0.01113 3.13442 3.07437 0.00805 -0.06337 -3.12969 -0.00528 -3.13067 3.13223 0.00684 0.03904 -3.08435 3.09894 -0.02445 -3.09933 0.02334 0.02620 -3.13432</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="204">0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00001 0.00014 0.00015 -0.00075 -0.00076 -0.00075 0.00006 0.00007 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00001 0.00002 0.00001 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00011 0.00012 0.00012 0.00011 0.00012 0.00011 0.00010 0.00012 0.00011 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 -0.00010 0.00008 0.00006 0.00008 0.00006 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="204">2.39821 2.65054 2.79579 2.65382 1.87033 2.81343 2.80233 1.94733 2.92472 2.91056 2.11391 2.92363 2.09569 2.08672 2.92328 2.09136 2.09760 2.91546 2.09249 2.09231 2.11796 2.09008 2.89359 2.09359 2.10284 2.83504 2.68275 2.68489 2.66430 2.06711 2.65270 2.06757 2.69684 2.67743 2.07595 2.08136 2.09208 2.07932 2.06542 1.93005 1.98185 1.94381 1.94715 1.89898 1.88941 1.95275 1.95726 1.87262 1.89380 1.94049 1.88974 1.90277 1.90877 1.92918 1.89183 1.93285 1.92342 1.90575 1.92979 1.90624 1.86431 1.92148 1.93298 1.91391 1.91413 1.89721 1.88341 1.91587 1.96011 1.89348 1.89051 1.92594 1.87777 2.00003 1.90321 1.91735 1.92236 1.87318 1.84093 2.11802 2.09811 2.06692 2.14250 2.06846 2.07222 2.12399 2.12445 2.03474 2.09928 2.06547 2.11843 2.03497 2.17299 2.07251 2.10575 2.09579 2.08153 2.06161 2.12911 2.09232 1.94040 1.92508 1.82574 1.92092 1.93291 1.91692 2.35106 -0.87070 1.12067 -1.01524 -3.07555 -3.09212 0.03082 -1.04146 3.11047 1.02451 3.02603 0.89478 -1.19119 1.06050 -1.04370 -3.11693 -3.00875 1.17025 -0.90298 0.96754 -1.12968 3.09870 3.05711 0.95988 -1.09492 -1.14823 3.03773 0.98293 -2.93278 1.18683 -0.82274 1.25526 -0.90831 -2.91788 -0.81010 -2.97367 1.29995 -0.95043 -3.09132 1.14923 1.13548 -1.00540 -3.04804 -3.06619 1.07611 -0.96653 0.94894 3.06883 -1.13766 3.08612 -1.07718 0.99951 -1.15043 0.96945 3.04615 -0.98487 1.16095 -3.07088 -3.11596 -0.97013 1.08123 1.11186 -3.02550 -0.97414 0.09864 -3.06114 2.25198 -0.90780 -2.03557 1.08783 -3.14069 0.00012 0.01887 -3.12349 -3.13265 0.00472 0.00972 -3.13610 3.13125 -0.00642 -0.01109 3.13443 3.07419 0.00794 -0.06338 -3.12963 -0.00533 -3.13065 3.13222 0.00690 0.03916 -3.08418 3.09899 -0.02435 -3.09929 0.02332 0.02615 -3.13441</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">0.000038 0.000009 0.004307 0.000846</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">-4.061196e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">11 15 18 17 34 5 9 28 6 10 19 7 20 21 8 22 23 9 24 25 26 27 11 29 30 12 13 14 15 31 16 32 17 17 33 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.2691 1.4026 1.4795 1.4044 0.9897 1.4888 1.4829 1.0305 1.5477 1.5402 1.1186 1.5471 1.109 1.1043 1.547 1.1067 1.11 1.5428 1.1073 1.1072 1.1208 1.106 1.5312 1.1079 1.1128 1.5002 1.4197 1.4208 1.4099 1.0939 1.4038 1.0941 1.4271 1.4168 1.0985 1.1014 1.1071 1.1003</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">15 17 5 5 9 4 4 4 6 6 10 5 5 5 7 7 20 6 6 6 8 8 22 7 7 7 9 9 24 4 4 4 8 8 26 5 5 5 11 11 29 1 1 10 11 11 13 12 12 15 12 12 16 2 2 13 14 14 17 3 3 15 2 2 2 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">2 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">18 34 9 28 28 6 10 19 10 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 29 30 29 30 30 10 12 12 13 14 14 15 31 31 16 32 32 13 17 17 17 33 33 15 16 16 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">118.3393 110.5824 113.5505 111.3769 111.5683 108.8036 108.2559 111.8866 112.1416 107.2913 108.5061 111.1823 108.2721 109.0206 109.3649 110.5342 108.3945 110.746 110.2053 109.1887 110.5697 109.218 106.818 110.0918 110.7501 109.6598 109.6699 108.7042 107.9121 109.7685 112.3078 108.4887 108.3181 110.3486 107.5886 114.5927 109.0516 109.8555 110.1377 107.3249 105.4788 121.3559 120.216 118.4198 122.7524 118.5174 118.7302 121.6948 121.7209 116.584 120.2798 118.3444 121.3754 116.5946 124.5033 118.7477 120.6509 120.0792 119.2635 118.1219 121.9899 119.8796 111.17 110.2967 104.6156 110.057 110.749 109.8342</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">18 18 15 15 15 34 34 9 9 9 28 28 28 5 5 5 28 28 28 4 4 4 10 10 10 19 19 19 4 4 4 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 5 5 29 29 30 30 1 1 10 10 11 11 14 14 11 11 13 13 12 12 31 31 12 12 32 32 2 2 13 13 14 14 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">15 15 18 18 18 17 17 5 5 5 5 5 5 9 9 9 9 9 9 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 11 11 11 11 11 11 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="97">13 17 35 36 37 15 16 6 10 19 6 10 19 8 26 27 8 26 27 7 20 21 7 20 21 7 20 21 11 29 30 11 29 30 11 29 30 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 4 26 27 4 26 27 4 26 27 1 12 1 12 1 12 13 14 13 14 15 31 15 31 16 32 16 32 2 17 2 17 17 33 17 33 3 16 3 16 3 15 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">134.6889 -49.9 64.2594 -58.1085 -176.1626 -177.1754 1.7583 -59.6784 178.2102 58.6916 173.3624 51.251 -68.2676 60.7753 -59.7854 -178.5748 -172.3657 67.0736 -51.7158 55.4298 -64.732 177.5365 175.1537 54.9919 -62.7396 -65.7968 174.0414 56.3099 -168.0117 68.0281 -47.1162 71.945 -52.0153 -167.1596 -46.3876 -170.3479 74.5078 -54.4442 -177.1108 65.855 65.0684 -57.5982 -174.6325 -175.6684 61.665 -55.3692 54.3654 175.8224 -65.191 176.82 -61.7231 57.2635 -65.9163 55.5407 174.5272 -56.4352 66.5123 -175.9533 -178.5341 -55.5866 61.9478 63.7007 -173.3518 -55.8174 5.6633 -175.3835 129.0432 -52.0036 -116.6165 62.3367 -179.9247 0.0266 1.1098 -178.9389 -179.4941 0.2741 0.5547 -179.6771 179.4091 -0.3641 -0.6377 179.5892 176.1486 0.4613 -3.6309 -179.3182 -0.3024 -179.3745 179.4637 0.3917 2.2365 -176.7205 177.5561 -1.4009 -177.5783 1.3372 1.5013</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.894213"
                                 y3="1.914568"
                                 z3="-0.566725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.298655"
                                 y3="-2.203093"
                                 z3="0.19324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.055735"
                                 y3="0.060936"
                                 z3="0.646097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.676186"
                                 y3="-1.275422"
                                 z3="-0.590774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.894492"
                                 y3="-0.015846"
                                 z3="-0.348515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.336328"
                                 y3="0.624632"
                                 z3="0.983979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.844739"
                                 y3="0.897562"
                                 z3="0.985548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.615813"
                                 y3="-0.397794"
                                 z3="0.704264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.152589"
                                 y3="-1.031691"
                                 z3="-0.617216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.398439"
                                 y3="-0.40634"
                                 z3="-0.301295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.485236"
                                 y3="0.793684"
                                 z3="-0.337808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.973068"
                                 y3="0.559957"
                                 z3="-0.078341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.533208"
                                 y3="-0.724024"
                                 z3="-0.04497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.78448"
                                 y3="1.685531"
                                 z3="0.126091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.90463"
                                 y3="-0.885239"
                                 z3="0.196296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.1516"
                                 y3="1.541435"
                                 z3="0.372538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.713402"
                                 y3="0.261402"
                                 z3="0.408141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.699139"
                                 y3="-2.491048"
                                 z3="0.439036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.042138"
                                 y3="0.73465"
                                 z3="-1.17094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.078673"
                                 y3="-0.044523"
                                 z3="1.827278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.773398"
                                 y3="1.565847"
                                 z3="1.137284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.151063"
                                 y3="1.319814"
                                 z3="1.960488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.094271"
                                 y3="1.66507"
                                 z3="0.228245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.702498"
                                 y3="-0.2042"
                                 z3="0.667317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.450802"
                                 y3="-1.116016"
                                 z3="1.532536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.465784"
                                 y3="-0.390692"
                                 z3="-1.46997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.643709"
                                 y3="-2.020445"
                                 z3="-0.75258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.39348"
                                 y3="-1.688227"
                                 z3="-1.487394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.210298"
                                 y3="-1.018288"
                                 z3="0.60766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.149591"
                                 y3="-1.077696"
                                 z3="-1.149665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.932284"
                                 y3="-1.620524"
                                 z3="-0.205385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.334673"
                                 y3="2.682917"
                                 z3="0.086626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.772252"
                                 y3="2.419809"
                                 z3="0.532661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.528975"
                                 y3="0.922663"
                                 z3="0.777975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.31951"
                                 y3="-2.034412"
                                 z3="-0.338902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.988397"
                                 y3="-2.133705"
                                 z3="1.432612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.71423"
                                 y3="-3.585452"
                                 z3="0.380665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" 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 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H19NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.15469999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO3/c1-18-14-8-10(5-6-12(14)16)13(17)9-11-4-2-3-7-15-11/h5-6,8,11,15-16H,2-4,7,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,7,8,6,14,16,9,13,10,12,5,17,11,15,4,3,1,2/CRV:5.3,6.3,8.3,10.3,12.3,13.3,14.3,17.1/rA:37O1OONCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s1s10;s11;s12;s12;s2s13;s14;s3s15s16;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s13;s14;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.5139 -10.5798 -7.9341 -7.2281 -6.4305 5.1517</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-178.0595 25.9449 -45.2191 -58.9849 40.1854 -0.2173 -9.7346 3.1119 -9.2091 3.5968</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7260.7308 -1149.3096 -350.1321 -299.1558 -76.1741 -166.1159 -2.0759 76.8510 -19.0320 -1424.0178 -1404.4292 -253.1651 47.1501 -6.8411 -63.6513</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"
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                                 x3="0.910028"
                                 y3="2.096272"
                                 z3="-0.202856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.422307"
                                 y3="-2.166961"
                                 z3="-0.074712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.221503"
                                 y3="0.083299"
                                 z3="0.078178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.654204"
                                 y3="-1.168766"
                                 z3="-0.679299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.891646"
                                 y3="0.045444"
                                 z3="-0.278578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.368419"
                                 y3="0.49365"
                                 z3="1.123999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.899064"
                                 y3="0.71754"
                                 z3="1.149031">
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                           </atom>
                           <atom elementType="C"
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                                 x3="5.645407"
                                 y3="-0.542601"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.120243"
                                 y3="-0.954475"
                                 z3="-0.739988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.390626"
                                 y3="-0.298991"
                                 z3="-0.298825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="0.457772"
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                                 z3="-0.192218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.019503"
                                 y3="0.666804"
                                 z3="-0.097605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.583379"
                                 y3="-0.635943"
                                 z3="-0.079871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.888548"
                                 y3="1.788222"
                                 z3="-0.021664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.97628"
                                 y3="-0.839178"
                                 z3="-0.000873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.277906"
                                 y3="1.603065"
                                 z3="0.055494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.834215"
                                 y3="0.300031"
                                 z3="0.052451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.448887"
                                 y3="-2.617708"
                                 z3="0.890652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.069439"
                                 y3="0.899487"
                                 z3="-0.978831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.100771"
                                 y3="-0.299002"
                                 z3="1.851962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.836864"
                                 y3="1.419575"
                                 z3="1.405925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.229332"
                                 y3="0.986781"
                                 z3="2.170409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.153011"
                                 y3="1.575913"
                                 z3="0.492655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.735809"
                                 y3="-0.357385"
                                 z3="0.597824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.47605"
                                 y3="-1.379014"
                                 z3="1.356391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.403492"
                                 y3="-0.156254"
                                 z3="-1.473998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.598997"
                                 y3="-1.895802"
                                 z3="-1.068586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.292722"
                                 y3="-1.566101"
                                 z3="-1.558686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.174142"
                                 y3="-1.020405"
                                 z3="0.513639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.13751"
                                 y3="-0.830465"
                                 z3="-1.243145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.959852"
                                 y3="-1.533264"
                                 z3="-0.130542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.446799"
                                 y3="2.789162"
                                 z3="-0.028941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.947418"
                                 y3="2.472684"
                                 z3="0.103728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.708501"
                                 y3="0.944884"
                                 z3="0.069072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.396751"
                                 y3="-2.075942"
                                 z3="0.745246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.087702"
                                 y3="-2.479255"
                                 z3="1.927933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.576498"
                                 y3="-3.690081"
                                 z3="0.679766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" 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 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C14H19NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.15469999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO3/c1-18-14-8-10(5-6-12(14)16)13(17)9-11-4-2-3-7-15-11/h5-6,8,11,15-16H,2-4,7,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,7,8,6,14,16,9,13,10,12,5,17,11,15,4,3,1,2/CRV:5.3,6.3,8.3,10.3,12.3,13.3,14.3,17.1/rA:37O1OONCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s1s10;s11;s12;s12;s2s13;s14;s3s15s16;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s13;s14;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 6.079532 0.000000 6.459622 2.885161 0.000000 4.291617 7.172094 8.995533 0.000000 2.852795 6.693451 8.121077 1.488751 0.000000 3.220657 7.391192 8.663077 2.469247 1.547715 0.000000 4.431806 8.891744 10.196807 2.906995 2.553333 1.547135 0.000000 5.487847 9.240594 10.899980 2.475188 2.965305 2.546027 1.546952 0.000000 5.226995 8.653778 10.425837 1.482860 2.485837 2.939455 2.532380 1.542779 0.000000 2.444887 5.167578 6.633893 2.454598 1.540164 2.562103 3.929219 4.366302 3.812391 0.000000 1.269061 4.953794 5.745579 3.844230 2.584503 3.221509 4.643413 5.452911 5.051447 1.531223 0.000000 2.403653 3.715402 4.245961 5.054822 3.964331 4.558087 6.048645 6.814986 6.382608 2.604222 1.500240 0.000000 3.700974 2.392843 3.711904 5.298632 4.530962 5.219731 6.735294 7.266235 6.743573 3.001031 2.563329 1.419656 0.000000 2.821303 4.242488 3.745040 6.316515 5.094461 5.533910 6.970549 7.914899 7.560524 3.896955 2.510889 1.420769 2.443991 0.000000 4.874531 1.402640 2.428629 6.673246 5.940726 6.580044 8.109667 8.651377 8.131007 4.410266 3.858883 2.471096 1.409864 2.843734 0.000000 4.224783 3.775036 2.467341 7.501808 6.371904 6.822474 8.297157 9.196955 8.814914 5.053569 3.807387 2.449573 2.811210 1.403764 2.461444 0.000000 5.079322 2.504374 1.404351 7.666111 6.738813 7.284480 8.811752 9.535800 9.076567 5.270787 4.342095 2.842472 2.441274 2.450679 1.427128 1.416822 0.000000 7.220481 1.479516 2.924464 8.379992 7.895752 8.416964 9.928486 10.308167 9.848532 6.394624 6.139766 4.850294 3.616689 5.176860 2.475189 4.459104 3.097354 0.000000 2.587950 7.236249 8.397806 2.170102 1.118640 2.162403 2.812193 3.372157 2.774891 2.171905 2.727579 4.189290 4.981405 5.127149 6.366323 6.469439 7.005950 8.508282 0.000000 3.841741 7.053502 8.517788 2.733141 2.168312 1.108992 2.182046 2.824344 3.350539 2.747814 3.553478 4.659426 5.078068 5.723660 6.376154 6.894395 7.189654 7.955995 3.074207 0.000000 2.599768 7.364289 8.275617 3.422822 2.174578 1.104251 2.193517 3.508279 3.931269 2.819796 2.910879 4.206998 5.096204 4.950094 6.393253 6.264803 6.898447 8.345498 2.451866 1.795021 0.000000 5.051708 9.478266 10.696433 3.904900 3.514034 2.191153 1.106698 2.195645 3.500112 4.741940 5.324998 6.655390 7.355952 7.490775 8.682204 8.787820 9.333020 10.406635 3.819748 2.507074 2.548657 0.000000 4.330983 9.373745 10.489530 3.339635 2.837413 2.180517 1.110010 2.180736 2.814843 4.277528 4.791345 6.266962 7.113301 7.063509 8.494799 8.442288 9.088008 10.485290 2.638958 3.094303 2.494602 1.779820 0.000000 6.371911 10.339932 11.976709 3.433026 3.963325 3.512895 2.198392 1.107296 2.180897 5.420182 6.453344 7.853499 8.351393 8.908812 9.742445 10.218218 10.604482 11.414563 4.184237 3.845747 4.360320 2.559156 2.500790 0.000000 5.946211 9.047081 10.872435 2.739956 3.373626 2.828955 2.184366 1.107206 2.168326 4.538379 5.729184 6.963598 7.242275 8.134355 8.577615 9.338998 9.549895 10.012775 4.054209 2.655931 3.847059 2.514057 3.095479 1.790570 0.000000 5.184679 9.159458 10.740445 2.171805 2.789101 3.363553 2.810383 2.173299 1.120784 4.183838 5.219314 6.620178 7.140733 7.685318 8.535635 8.988951 9.374086 10.426874 2.609135 4.047828 4.167107 3.823424 2.632655 2.471431 3.084074 0.000000 6.218728 9.079936 11.059617 2.112426 3.423784 3.936037 3.498184 2.188639 1.106019 4.566478 5.922499 7.163400 7.358759 8.410197 8.705851 9.607551 9.750072 10.262540 3.770989 4.161791 4.974365 4.351670 3.832647 2.536926 2.482479 1.796832 0.000000 4.574766 6.903247 8.825637 1.030469 2.096811 3.383061 3.889355 3.386031 2.093845 2.609748 4.004763 5.071086 5.179619 6.360777 6.500429 7.471435 7.541316 8.187652 2.542678 3.643474 4.232138 4.916688 4.188189 4.238677 3.646862 2.539722 2.380715 0.000000 3.208863 4.773687 6.504773 2.756052 2.171050 2.734914 4.159233 4.498818 4.140971 1.107882 2.177182 2.834144 2.846751 4.189869 4.186116 5.187796 5.199989 5.857642 3.083116 2.454268 3.084529 4.818532 4.751074 5.601680 4.398323 4.752353 4.780073 3.013420 0.000000 3.114440 4.893198 6.558803 2.601177 2.185085 3.511923 4.718911 4.898125 4.016306 1.112776 2.144231 2.864748 2.965515 4.184084 4.297276 5.206191 5.260669 6.241407 2.606712 3.703584 3.868857 5.630075 4.992785 5.912185 5.087379 4.325097 4.590237 2.299058 1.767402 0.000000 4.083529 2.543300 4.562731 4.660848 4.165125 4.941273 6.405491 6.724701 6.137913 2.660168 2.825922 2.201123 1.093864 3.450594 2.136481 3.904426 3.414150 3.793709 4.782578 4.684270 5.049261 7.067602 6.886396 7.818977 6.607238 6.647795 6.635500 4.486096 2.287340 2.476032 0.000000 2.462718 5.335529 4.645595 6.489098 5.139300 5.457561 6.778585 7.865259 7.592526 4.202441 2.680135 2.166032 3.428205 1.094109 3.937632 2.183325 3.449949 6.252393 4.986940 5.809901 4.720634 7.256477 6.730642 8.789122 8.198700 7.595404 8.524845 6.616003 4.655805 4.610275 4.350954 0.000000 4.881646 4.672675 2.707971 8.465102 7.267079 7.647157 9.079286 10.070437 9.730352 6.028180 4.683317 3.445929 3.909725 2.173283 3.452895 1.098549 2.176205 5.175212 7.272081 7.772744 6.987936 9.523226 9.152774 11.062765 10.257022 9.840735 10.563713 8.455474 6.212896 6.211389 5.002805 2.524055 0.000000 6.723434 3.864057 0.989737 9.627451 8.654038 9.149151 10.664822 11.465706 11.023785 7.216660 6.171902 4.700192 4.420161 3.912990 3.263863 2.518169 1.982185 3.866999 8.840384 9.073545 8.662319 11.137934 10.888070 12.523431 11.495733 11.272531 11.714233 9.485602 7.171525 7.193166 5.360105 4.644681 2.331692 0.000000 7.621137 2.139870 2.266719 9.207176 8.616612 9.141907 10.675692 11.148510 10.680392 7.093386 6.638795 5.233866 4.158872 5.275169 2.818681 4.301203 2.926898 1.101408 9.137943 8.751584 8.969256 11.150112 11.166796 12.254558 10.912241 11.191760 11.145802 9.004165 6.659162 6.942728 4.554951 6.314326 4.816858 3.111236 0.000000 7.103029 2.133276 3.357645 8.273581 7.743002 8.067107 9.570170 10.005733 9.707162 6.302704 6.053706 4.838836 3.701446 5.181560 2.765032 4.563675 3.362457 1.107057 8.431479 7.512218 7.963854 9.943808 10.192898 11.109451 9.643783 10.346605 10.156361 8.213466 5.640520 6.330646 3.862080 6.209664 5.279120 4.219844 1.809701 0.000000 8.022647 2.054577 3.875091 8.714846 8.405101 8.990142 10.461052 10.695550 10.174774 6.932799 6.875341 5.677937 4.343220 6.142384 3.339403 5.485749 4.106763 1.100337 9.070580 8.474309 9.032930 10.965827 11.064766 11.793297 10.336952 10.804019 10.479354 8.452608 6.342289 6.672696 4.288191 7.230343 6.221514 4.810122 1.811780 1.806362 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9928758 0.1555867 0.1410190</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 211 212 212 212 212 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 10731 NPrTT= 54391 LenC2= 9119 LenP2D= 29250.</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= 218 RedAO= T EigKep= 4.63D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 210 210 210 210 210 MxSgAt= 37 MxSgA2= 37.</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">-823.854491731868</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-823.894083311891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039591580024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.132170965630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.238087653738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.148524236360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016353270731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.206007971135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057483734774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.208161873150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002153902015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.208344542060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182668911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.208426815183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082273123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.208434101315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007286131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.208558458707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124357392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.208558806527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000347821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.208558819535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.208559005901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.208559030408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.208559030888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.208559030941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.208559030936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.208559030961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-824.208559031</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.208716195547e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.496100979646e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.564825943289e+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=290339688.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163812 IEndB=      163812 NGot=   939524096 MDV=   654436029</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654436029 LenY=   654388064</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=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.39054900e+00 -1.86921034e-02 1.22513110e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 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">0.027692657 0.071067461 -0.014209490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001438526 -0.004069372 -0.000593644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027452056 0.009207455 0.005580132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006882181 0.011004253 0.003986084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005586984 -0.008903571 -0.002047699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004070719 0.005688612 -0.001040210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002613457 0.004137519 0.005459608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004137280 -0.002864610 0.001487094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001105565 -0.012276621 0.001781860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012087538 -0.008331014 0.002236131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032262815 -0.059203741 0.012131200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011943727 0.001377632 -0.002165124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000903741 0.002390153 0.000951087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002266958 0.015546705 0.000446666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013693739 0.001194443 -0.002624885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007667741 0.002340837 -0.001397471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007016509 -0.005526875 -0.001615087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001707039 -0.017030591 -0.000698737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000430787 -0.001615207 0.003756704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000243594 -0.003162654 -0.001025225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000878817 -0.001042994 -0.001467366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000503647 0.000327105 0.001078617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000202802 0.000118336 -0.002459753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002051918 0.000208870 -0.001581170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001541525 -0.000081733 -0.001147842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000395676 0.004313994 -0.001874242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000331251 0.003126900 -0.000050118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003669925 -0.003865612 -0.002958433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000731569 0.002215802 -0.002079120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000117288 0.000717024 -0.001832792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000747441 -0.001626553 0.000325272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001559814 -0.001269085 -0.000361246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005051464 0.004812198 0.001364735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001383694 -0.002073830 -0.000359285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005867427 -0.001420751 -0.000716466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005190769 -0.001561115 0.002615657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007084583 -0.003869368 0.001104556</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071067461</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011144273</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-824.221618564889</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.221902825312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000284260424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.221899393019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003432293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.221905151730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005758712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.222025131677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119979946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.222024901846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000229831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.222025422416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000520570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.222025514369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.222025554083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.222025556649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.222025556750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.222025556742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-824.222025557</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.201601939714e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.466662796684e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.550500271540e+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=290339688.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163812 IEndB=      163812 NGot=   939524096 MDV=   654436029</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654436029 LenY=   654388064</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=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                     <array dataType="xsd:string" dictRef="x:label" size="218">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="218">-18.816086 -18.787672 -18.747610 -13.969672 -9.988402 -9.985238 -9.974018 -9.941443 -9.925333 -9.920289 -9.918846 -9.916661 -9.916305 -9.907702 -9.900670 -9.879310 -9.879021 -9.873724 -0.995410 -0.959336 -0.942392 -0.817847 -0.789902 -0.711706 -0.696779 -0.695770 -0.690792 -0.638697 -0.629658 -0.594140 -0.564630 -0.555211 -0.531060 -0.512129 -0.495562 -0.481422 -0.454133 -0.441852 -0.439335 -0.427360 -0.409778 -0.404313 -0.401690 -0.392605 -0.387717 -0.382494 -0.371869 -0.366210 -0.354965 -0.348992 -0.344040 -0.342031 -0.329769 -0.324594 -0.321716 -0.312196 -0.302622 -0.286020 -0.284523 -0.270517 -0.263128 -0.257584 -0.254268 -0.226550 -0.201266 -0.197648 -0.159324 -0.089461 -0.047119 -0.002181 0.010381 0.044985 0.072185 0.077451 0.096585 0.101497 0.110736 0.112284 0.119433 0.127218 0.127994 0.138706 0.140232 0.148496 0.151899 0.162141 0.164561 0.173205 0.175599 0.180707 0.182028 0.184970 0.192593 0.197327 0.208151 0.215069 0.216554 0.220206 0.220931 0.225082 0.232202 0.234288 0.248688 0.255915 0.258713 0.260997 0.271975 0.280772 0.290540 0.293539 0.304612 0.308187 0.316460 0.323568 0.329890 0.331532 0.336848 0.346386 0.353077 0.357813 0.363720 0.379503 0.382205 0.387421 0.399453 0.405524 0.408260 0.416846 0.421463 0.428482 0.437253 0.444789 0.458468 0.462473 0.475489 0.481552 0.490992 0.504858 0.509116 0.514788 0.525129 0.533000 0.552140 0.575955 0.589804 0.611073 0.613595 0.628551 0.640583 0.653715 0.685880 0.702491 0.720651 0.741935 0.746159 0.755401 0.804746 0.824455 0.834266 0.842484 0.853896 0.879709 0.883028 0.889794 0.902424 0.935833 0.953060 0.963111 0.964619 0.978977 0.987780 0.999775 1.016386 1.029210 1.041926 1.052484 1.067596 1.074592 1.095109 1.106571 1.119660 1.124907 1.152128 1.155408 1.177789 1.188143 1.200802 1.206823 1.217765 1.245458 1.276406 1.327637 1.370979 1.426686 1.439720 1.480223 1.579093 1.686804 1.710061 1.739579 22.290909 22.501748 22.508461 22.517590 22.556679 22.587405 22.601747 22.616368 22.669928 22.684912 22.690542 22.695475 22.715125 22.778626 31.541069 41.497722 41.548997 41.559000</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="218">29.116809 29.117253 29.117049 22.048807 15.956103 15.955930 15.955691 15.958533 15.954251 15.953034 15.953180 15.959453 15.954383 15.959181 15.954515 15.958538 15.957849 15.957112 2.552017 2.575491 2.610018 1.679524 1.595018 1.611203 1.707145 1.449887 1.602454 1.577353 1.637080 1.620164 1.538452 1.444901 1.593453 1.651812 1.620443 1.177808 1.467165 1.174378 1.628866 1.382317 1.200537 1.180313 1.177322 1.357999 1.351000 1.199932 1.418863 1.333698 1.491265 1.314473 1.453438 1.515265 1.846665 1.637773 1.565821 1.399699 1.705998 1.514812 1.393925 1.107592 1.436611 1.397894 1.882677 1.620150 2.080580 2.135217 1.675956 1.855814 1.497687 1.905052 1.592453 1.942117 1.203814 1.573912 1.220511 1.678921 1.362479 1.194517 1.181565 1.193720 1.227496 1.273337 1.426221 1.505689 1.205216 1.664505 1.745957 1.455440 1.158526 1.599654 1.078887 1.433289 1.544111 1.311699 1.230296 1.295279 1.751284 1.452070 1.336208 1.430030 1.298737 1.570887 1.459385 1.430388 1.814506 1.474194 1.304929 1.709216 1.310910 1.507449 1.780687 1.554688 1.834627 1.930328 1.504820 1.571240 1.554791 1.574821 1.640512 1.819658 1.837659 1.698452 1.599191 1.970035 1.745873 1.982845 2.096281 2.216648 1.685938 2.180129 2.267765 2.263952 1.997179 2.292580 1.980637 2.320507 2.078189 1.965400 2.258539 2.181208 2.228660 1.995721 2.020588 2.696560 2.100972 2.098902 2.790151 2.381742 2.388616 2.156112 2.576925 2.609463 2.344233 1.985578 2.300335 2.414132 2.549232 2.605036 2.905371 2.803637 2.752519 2.782087 2.601341 2.885891 3.043730 2.927583 2.799624 2.869437 2.814398 3.016571 2.797418 2.856313 2.946185 2.901057 2.876900 2.824778 2.688838 2.836607 2.923762 2.697409 2.640378 2.615921 2.725311 2.757260 2.771397 2.667582 2.844866 2.688552 2.855182 2.802177 2.829068 2.768595 2.745030 2.884695 2.864644 3.098948 3.606744 5.148663 5.065348 5.395665 57.409514 57.416388 57.414301 57.391481 57.408375 57.414764 57.400664 57.402638 57.393980 57.380676 57.393157 57.376149 57.397240 57.382283 80.072003 105.845916 105.842596 105.843269</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.201601939714D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9428.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-13T07:50:54.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O 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="37">-0.191322 -0.258718 -0.452835 -0.317975 -0.029794 -0.421440 -0.429956 -0.353189 -0.432094 -0.617866 0.115285 0.347630 -0.472367 -0.387032 0.199154 -0.384480 0.184772 -0.502341 0.215634 0.195606 0.237596 0.212525 0.198592 0.189545 0.202963 0.180804 0.207139 0.239273 0.260346 0.227222 0.278183 0.273151 0.227137 0.367884 0.233764 0.233803 0.223398</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.98524 -9.97402 -9.94144 -9.92533 -9.92029 -9.91885 -9.91666 -9.91631 -9.90770 -9.90067 -9.87931 -9.87902 -9.87372 -0.99541 -0.95934 -0.94239 -0.81785 -0.78990 -0.71171 -0.69678 -0.69577 -0.69079 -0.63870 -0.62966 -0.59414 -0.56463 -0.55521 -0.53106 -0.51213 -0.49556 -0.48142 -0.45413 -0.44185 -0.43934 -0.42736 -0.40978 -0.40431 -0.40169 -0.39261 -0.38772 -0.38249 -0.37187 -0.36621 -0.35496 -0.34899 -0.34404 -0.34203 -0.32977 -0.32459 -0.32172 -0.31220 -0.30262 -0.28602 -0.28452 -0.27052 -0.26313 -0.25758 -0.25427 -0.22655 -0.20127 -0.19765 -0.15932</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.08946 -0.04712 -0.00218 0.01038 0.04499 0.07218 0.07745 0.09658 0.10150 0.11074 0.11228 0.11943 0.12722 0.12799 0.13871 0.14023 0.14850 0.15190 0.16214 0.16456 0.17320 0.17560 0.18071 0.18203 0.18497 0.19259 0.19733 0.20815 0.21507 0.21655 0.22021 0.22093 0.22508 0.23220 0.23429 0.24869 0.25592 0.25871 0.26100 0.27198 0.28077 0.29054 0.29354 0.30461 0.30819 0.31646 0.32357 0.32989 0.33153 0.33685 0.34639 0.35308 0.35781 0.36372 0.37950 0.38221 0.38742 0.39945 0.40552 0.40826 0.41685 0.42146 0.42848 0.43725 0.44479 0.45847 0.46247 0.47549 0.48155 0.49099 0.50486 0.50912 0.51479 0.52513 0.53300 0.55214 0.57595 0.58980 0.61107 0.61359 0.62855 0.64058 0.65371 0.68588 0.70249 0.72065 0.74193 0.74616 0.75540 0.80475 0.82446 0.83427 0.84248 0.85390 0.87971 0.88303 0.88979 0.90242 0.93583 0.95306 0.96311 0.96462 0.97898 0.98778 0.99978 1.01639 1.02921 1.04193 1.05248 1.06760 1.07459 1.09511 1.10657 1.11966 1.12491 1.15213 1.15541 1.17779 1.18814 1.20080 1.20682 1.21776 1.24546 1.27641 1.32764 1.37098 1.42669 1.43972 1.48022 1.57909 1.68680 1.71006 1.73958 22.29091 22.50175 22.50846 22.51759 22.55668 22.58741 22.60175 22.61637 22.66993 22.68491 22.69054 22.69547 22.71512 22.77863 31.54107 41.49772 41.54900 41.55900</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="218">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="218">-18.81609 -18.78767 -18.74761 -13.96967 -9.98840 -9.98524 -9.97402 -9.94144 -9.92533 -9.92029 -9.91885 -9.91666 -9.91631 -9.90770 -9.90067 -9.87931 -9.87902 -9.87372 -0.99541 -0.95934 -0.94239 -0.81785 -0.78990 -0.71171 -0.69678 -0.69577 -0.69079 -0.63870 -0.62966 -0.59414 -0.56463 -0.55521 -0.53106 -0.51213 -0.49556 -0.48142 -0.45413 -0.44185 -0.43934 -0.42736 -0.40978 -0.40431 -0.40169 -0.39261 -0.38772 -0.38249 -0.37187 -0.36621 -0.35496 -0.34899 -0.34404 -0.34203 -0.32977 -0.32459 -0.32172 -0.31220 -0.30262 -0.28602 -0.28452 -0.27052 -0.26313 -0.25758 -0.25427 -0.22655 -0.20127 -0.19765 -0.15932 -0.08946 -0.04712 -0.00218 0.01038 0.04499 0.07218 0.07745 0.09658 0.10150 0.11074 0.11228 0.11943 0.12722 0.12799 0.13871 0.14023 0.14850 0.15190 0.16214 0.16456 0.17320 0.17560 0.18071 0.18203 0.18497 0.19259 0.19733 0.20815 0.21507 0.21655 0.22021 0.22093 0.22508 0.23220 0.23429 0.24869 0.25592 0.25871 0.26100 0.27198 0.28077 0.29054 0.29354 0.30461 0.30819 0.31646 0.32357 0.32989 0.33153 0.33685 0.34639 0.35308 0.35781 0.36372 0.37950 0.38221 0.38742 0.39945 0.40552 0.40826 0.41685 0.42146 0.42848 0.43725 0.44479 0.45847 0.46247 0.47549 0.48155 0.49099 0.50486 0.50912 0.51479 0.52513 0.53300 0.55214 0.57595 0.58980 0.61107 0.61359 0.62855 0.64058 0.65371 0.68588 0.70249 0.72065 0.74193 0.74616 0.75540 0.80475 0.82446 0.83427 0.84248 0.85390 0.87971 0.88303 0.88979 0.90242 0.93583 0.95306 0.96311 0.96462 0.97898 0.98778 0.99978 1.01639 1.02921 1.04193 1.05248 1.06760 1.07459 1.09511 1.10657 1.11966 1.12491 1.15213 1.15541 1.17779 1.18814 1.20080 1.20682 1.21776 1.24546 1.27641 1.32764 1.37098 1.42669 1.43972 1.48022 1.57909 1.68680 1.71006 1.73958 22.29091 22.50175 22.50846 22.51759 22.55668 22.58741 22.60175 22.61637 22.66993 22.68491 22.69054 22.69547 22.71512 22.77863 31.54107 41.49772 41.54900 41.55900</array>
                        <matrix cols="218"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="218">0.00000 0.00000 0.58055 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 -0.00155 -0.11863 0.00711 0.01552 0.03248 -0.00937 0.00270 0.00110 0.01664 -0.01086 0.01754 0.00893 0.00626 -0.00779 -0.01193 0.02629 -0.00750 -0.00938 -0.01030 -0.02921 0.01057 0.00298 0.01297 -0.00266 -0.01314 0.02320 0.00422 0.01385 -0.00705 -0.02340 -0.01007 -0.02100 0.00910 0.00763 0.01569 0.01123 -0.00478 -0.00492 -0.00040 -0.00230 0.00084 0.00329 0.00120 -0.00038 -0.00007 -0.00052 -0.00039 0.00234 -0.00018 0.00002 -0.00053 -0.00219 -0.00266 0.00991 -0.00215 -0.00852 -0.00276 -0.01354 0.00381 0.00284 -0.00533 -0.01702 -0.01899 -0.00424 0.01013 -0.00473 0.01282 -0.00090 -0.00977 -0.00280 0.00565 0.00048 -0.00105 0.01396 -0.00265 0.01569 -0.01182 -0.00888 -0.00439 -0.00678 0.01857 -0.00812 -0.00140 0.00988 -0.00771 0.02353 -0.01510 0.00233 -0.00594 0.00445 -0.00484 -0.00048 -0.00086 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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O 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="37">-0.228783 -0.289302 -0.440170 -0.325091 -0.016986 -0.414950 -0.425258 -0.347170 -0.424570 -0.604415 0.114413 0.342404 -0.464355 -0.374105 0.212603 -0.364788 0.184009 -0.520503 0.211932 0.188923 0.238258 0.211943 0.194372 0.186018 0.203138 0.174265 0.208039 0.242750 0.252460 0.225405 0.273833 0.279698 0.220543 0.366059 0.262992 0.213238 0.233150</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.32126173e+00 -1.13815310e-01 2.38741666e-01</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-824.2220256</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.559E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.128E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.8279871,-6.8098314,-5.0181557,-7.1674576,-6.3456708,-0.7239643</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H19N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3212617 -0.1138153 0.2387417</array>
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        id="a1"
                        x3="0.91002818"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000016193 0.000003063 0.000012542</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000030232 -0.000024701 -0.000000138</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000531 -0.000006779 -0.000000543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001370 0.000001889 0.000000081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000503 -0.000002401 0.000001547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000479 -0.000001358 0.000001607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002507 -0.000003786 0.000003310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000372 -0.000002331 0.000002263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000863 -0.000002538 -0.000004729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001749 -0.000006082 0.000000206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001574 -0.000004198 -0.000002364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001786 0.000001792 -0.000009757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000014529 -0.000006373 -0.000004886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004207 -0.000001462 0.000000157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004291 -0.000001109 -0.000004698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000006961 0.000000550 0.000003675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000497 -0.000000957 -0.000001558</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001114 -0.000005457 0.000014589</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000004683 0.000007343 -0.000006204</array>
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                        id="a2"
                        x3="-3.42230679"
                        y3="-2.16696096"
                        z3="-0.07471236"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.22150314"
                        y3="0.08329875"
                        z3="0.07817811"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.65420426"
                        y3="-1.16876595"
                        z3="-0.67929874"/>
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                        x3="2.8916455"
                        y3="0.04544391"
                        z3="-0.27857797"/>
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                        id="a6"
                        x3="3.36841924"
                        y3="0.49364982"
                        z3="1.12399869"/>
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                        x3="4.89906403"
                        y3="0.71754045"
                        z3="1.14903122"/>
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                        y3="-0.54260059"
                        z3="0.65095848"/>
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                        id="a9"
                        x3="5.12024326"
                        y3="-0.95447466"
                        z3="-0.73998772"/>
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                        x3="1.39062623"
                        y3="-0.29899123"
                        z3="-0.29882533"/>
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                        x3="0.45777234"
                        y3="0.91057994"
                        z3="-0.1922182"/>
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                        x3="-1.01950305"
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                        z3="-0.09760456"/>
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                        z3="-0.07987106"/>
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                        z3="1.40592543"/>
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                        y3="0.98678083"
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                        x3="5.15301124"
                        y3="1.57591256"
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                        x3="6.73580914"
                        y3="-0.35738503"
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                        y3="-1.37901442"
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                        y3="-0.15625439"
                        z3="-1.47399843"/>
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                        y3="-1.89580195"
                        z3="-1.06858648"/>
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                        x3="1.17414208"
                        y3="-1.0204049"
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                        id="a33"
                        x3="-3.94741805"
                        y3="2.47268437"
                        z3="0.1037277"/>
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                        id="a34"
                        x3="-5.7085006"
                        y3="0.94488396"
                        z3="0.06907208"/>
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                        id="a35"
                        x3="-5.39675076"
                        y3="-2.07594239"
                        z3="0.74524608"/>
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                        id="a36"
                        x3="-4.08770156"
                        y3="-2.4792549"
                        z3="1.92793304"/>
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                        id="a37"
                        x3="-4.57649766"
                        y3="-3.69008076"
                        z3="0.67976575"/>
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               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" 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 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.15469999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H19NO3/c1-18-14-8-10(5-6-12(14)16)13(17)9-11-4-2-3-7-15-11/h5-6,8,11,15-16H,2-4,7,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,7,8,6,14,16,9,13,10,12,5,17,11,15,4,3,1,2/CRV:5.3,6.3,8.3,10.3,12.3,13.3,14.3,17.1/rA:37O1OONCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s1s10;s11;s12;s12;s2s13;s14;s3s15s16;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s13;s14;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255505</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-2018</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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H19NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        x3="0.91003"
                        y3="2.09627"
                        z3="-0.20286"/>
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                        id="a2"
                        x3="-3.42231"
                        y3="-2.16696"
                        z3="-0.07471"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.2215"
                        y3="0.0833"
                        z3="0.07818"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.6542"
                        y3="-1.16877"
                        z3="-0.6793"/>
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                        id="a5"
                        x3="2.89165"
                        y3="0.04544"
                        z3="-0.27858"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.36842"
                        y3="0.49365"
                        z3="1.1240"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.89906"
                        y3="0.71754"
                        z3="1.14903"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.64541"
                        y3="-0.5426"
                        z3="0.65096"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.12024"
                        y3="-0.95448"
                        z3="-0.73999"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.39063"
                        y3="-0.29899"
                        z3="-0.29883"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.45777"
                        y3="0.91058"
                        z3="-0.19222"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.0195"
                        y3="0.6668"
                        z3="-0.09761"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.58338"
                        y3="-0.63594"
                        z3="-0.07987"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.88855"
                        y3="1.78822"
                        z3="-0.02166"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.97628"
                        y3="-0.83918"
                        z3="-0.00087"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.27791"
                        y3="1.60307"
                        z3="0.05549"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.83422"
                        y3="0.30003"
                        z3="0.05245"/>
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                        id="a18"
                        x3="-4.44889"
                        y3="-2.61771"
                        z3="0.89065"/>
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                        id="a19"
                        x3="3.06944"
                        y3="0.89949"
                        z3="-0.97883"/>
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                        id="a20"
                        x3="3.10077"
                        y3="-0.2990"
                        z3="1.85196"/>
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                        id="a21"
                        x3="2.83686"
                        y3="1.41958"
                        z3="1.40593"/>
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                        id="a22"
                        x3="5.22933"
                        y3="0.98678"
                        z3="2.17041"/>
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                        id="a23"
                        x3="5.15301"
                        y3="1.57591"
                        z3="0.49266"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.73581"
                        y3="-0.35739"
                        z3="0.59782"/>
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                        id="a25"
                        x3="5.47605"
                        y3="-1.37901"
                        z3="1.35639"/>
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                        id="a26"
                        x3="5.40349"
                        y3="-0.15625"
                        z3="-1.4740"/>
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                        id="a27"
                        x3="5.5990"
                        y3="-1.8958"
                        z3="-1.06859"/>
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                        x3="3.29272"
                        y3="-1.5661"
                        z3="-1.55869"/>
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                        id="a29"
                        x3="1.17414"
                        y3="-1.02041"
                        z3="0.51364"/>
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                        id="a30"
                        x3="1.13751"
                        y3="-0.83047"
                        z3="-1.24315"/>
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                        id="a31"
                        x3="-0.95985"
                        y3="-1.53326"
                        z3="-0.13054"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.4468"
                        y3="2.78916"
                        z3="-0.02894"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.94742"
                        y3="2.47268"
                        z3="0.10373"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.7085"
                        y3="0.94488"
                        z3="0.06907"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.39675"
                        y3="-2.07594"
                        z3="0.74525"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.0877"
                        y3="-2.47926"
                        z3="1.92793"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.5765"
                        y3="-3.69008"
                        z3="0.67977"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" 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 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <formula concise="C14H19NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.15469999999988</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/C14H19NO3/c1-18-14-8-10(5-6-12(14)16)13(17)9-11-4-2-3-7-15-11/h5-6,8,11,15-16H,2-4,7,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,7,8,6,14,16,9,13,10,12,5,17,11,15,4,3,1,2/CRV:5.3,6.3,8.3,10.3,12.3,13.3,14.3,17.1/rA:37O1OONCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s1s10;s11;s12;s12;s2s13;s14;s3s15s16;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s13;s14;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7591.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=000255505-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000255505</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 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="37">15.9949146 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="37">0 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="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000235 0.000056 0.026527 0.005896</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">-1.454364e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1271.7803375865</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">508</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="0.910028"
                                 y3="2.096272"
                                 z3="-0.202856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.422307"
                                 y3="-2.166961"
                                 z3="-0.074712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.221503"
                                 y3="0.083299"
                                 z3="0.078178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.654204"
                                 y3="-1.168766"
                                 z3="-0.679299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.891646"
                                 y3="0.045444"
                                 z3="-0.278578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.368419"
                                 y3="0.49365"
                                 z3="1.123999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.899064"
                                 y3="0.71754"
                                 z3="1.149031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.645407"
                                 y3="-0.542601"
                                 z3="0.650958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.120243"
                                 y3="-0.954475"
                                 z3="-0.739988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.390626"
                                 y3="-0.298991"
                                 z3="-0.298825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.457772"
                                 y3="0.91058"
                                 z3="-0.192218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.019503"
                                 y3="0.666804"
                                 z3="-0.097605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.583379"
                                 y3="-0.635943"
                                 z3="-0.079871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.888548"
                                 y3="1.788222"
                                 z3="-0.021664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.97628"
                                 y3="-0.839178"
                                 z3="-0.000873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.277906"
                                 y3="1.603065"
                                 z3="0.055494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.834215"
                                 y3="0.300031"
                                 z3="0.052451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.448887"
                                 y3="-2.617708"
                                 z3="0.890652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.069439"
                                 y3="0.899487"
                                 z3="-0.978831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.100771"
                                 y3="-0.299002"
                                 z3="1.851962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.836864"
                                 y3="1.419575"
                                 z3="1.405925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.229332"
                                 y3="0.986781"
                                 z3="2.170409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.153011"
                                 y3="1.575913"
                                 z3="0.492655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.735809"
                                 y3="-0.357385"
                                 z3="0.597824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.47605"
                                 y3="-1.379014"
                                 z3="1.356391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.403492"
                                 y3="-0.156254"
                                 z3="-1.473998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.598997"
                                 y3="-1.895802"
                                 z3="-1.068586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.292722"
                                 y3="-1.566101"
                                 z3="-1.558686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.174142"
                                 y3="-1.020405"
                                 z3="0.513639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.13751"
                                 y3="-0.830465"
                                 z3="-1.243145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.959852"
                                 y3="-1.533264"
                                 z3="-0.130542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.446799"
                                 y3="2.789162"
                                 z3="-0.028941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.947418"
                                 y3="2.472684"
                                 z3="0.103728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.708501"
                                 y3="0.944884"
                                 z3="0.069072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.396751"
                                 y3="-2.075942"
                                 z3="0.745246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.087702"
                                 y3="-2.479255"
                                 z3="1.927933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.576498"
                                 y3="-3.690081"
                                 z3="0.679766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" 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 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C14H19NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.15469999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO3/c1-18-14-8-10(5-6-12(14)16)13(17)9-11-4-2-3-7-15-11/h5-6,8,11,15-16H,2-4,7,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,7,8,6,14,16,9,13,10,12,5,17,11,15,4,3,1,2/CRV:5.3,6.3,8.3,10.3,12.3,13.3,14.3,17.1/rA:37O1OONCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s1s10;s11;s12;s12;s2s13;s14;s3s15s16;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s13;s14;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 6.079531 0.000000 6.459622 2.885161 0.000000 4.291617 7.172094 8.995533 0.000000 2.852795 6.693452 8.121077 1.488750 0.000000 3.220656 7.391192 8.663076 2.469248 1.547716 0.000000 4.431806 8.891744 10.196807 2.906995 2.553333 1.547135 0.000000 5.487847 9.240594 10.899980 2.475188 2.965305 2.546028 1.546952 0.000000 5.226995 8.653778 10.425837 1.482860 2.485836 2.939456 2.532380 1.542779 0.000000 2.444886 5.167578 6.633892 2.454599 1.540164 2.562103 3.929219 4.366302 3.812391 0.000000 1.269060 4.953794 5.745579 3.844230 2.584504 3.221510 4.643413 5.452911 5.051447 1.531223 0.000000 2.403653 3.715402 4.245961 5.054822 3.964332 4.558087 6.048645 6.814986 6.382608 2.604222 1.500240 0.000000 3.700973 2.392843 3.711904 5.298631 4.530963 5.219731 6.735294 7.266235 6.743572 3.001030 2.563328 1.419655 0.000000 2.821303 4.242488 3.745039 6.316515 5.094461 5.533910 6.970550 7.914900 7.560524 3.896955 2.510889 1.420769 2.443991 0.000000 4.874531 1.402640 2.428629 6.673246 5.940727 6.580044 8.109667 8.651377 8.131007 4.410266 3.858883 2.471096 1.409865 2.843734 0.000000 4.224783 3.775037 2.467341 7.501808 6.371904 6.822473 8.297157 9.196955 8.814914 5.053568 3.807386 2.449573 2.811210 1.403764 2.461444 0.000000 5.079321 2.504374 1.404351 7.666110 6.738813 7.284479 8.811751 9.535800 9.076567 5.270786 4.342095 2.842471 2.441274 2.450679 1.427128 1.416823 0.000000 7.220480 1.479516 2.924464 8.379992 7.895752 8.416963 9.928486 10.308166 9.848532 6.394624 6.139766 4.850293 3.616690 5.176860 2.475188 4.459104 3.097354 0.000000 2.587950 7.236249 8.397806 2.170101 1.118639 2.162403 2.812193 3.372157 2.774891 2.171905 2.727579 4.189290 4.981404 5.127149 6.366324 6.469439 7.005950 8.508281 0.000000 3.841740 7.053502 8.517788 2.733141 2.168312 1.108992 2.182047 2.824345 3.350540 2.747814 3.553478 4.659426 5.078067 5.723660 6.376154 6.894395 7.189653 7.955995 3.074207 0.000000 2.599768 7.364289 8.275616 3.422822 2.174578 1.104251 2.193517 3.508279 3.931269 2.819795 2.910879 4.206998 5.096204 4.950094 6.393253 6.264802 6.898447 8.345497 2.451865 1.795022 0.000000 5.051707 9.478265 10.696432 3.904900 3.514033 2.191152 1.106698 2.195645 3.500112 4.741939 5.324997 6.655390 7.355952 7.490775 8.682204 8.787819 9.333020 10.406635 3.819747 2.507074 2.548656 0.000000 4.330983 9.373745 10.489529 3.339635 2.837412 2.180518 1.110010 2.180737 2.814844 4.277528 4.791345 6.266962 7.113300 7.063508 8.494799 8.442287 9.088008 10.485290 2.638957 3.094303 2.494602 1.779820 0.000000 6.371911 10.339932 11.976708 3.433027 3.963324 3.512896 2.198391 1.107296 2.180897 5.420182 6.453344 7.853499 8.351392 8.908812 9.742445 10.218218 10.604482 11.414562 4.184237 3.845747 4.360320 2.559156 2.500790 0.000000 5.946211 9.047081 10.872434 2.739956 3.373625 2.828955 2.184365 1.107206 2.168326 4.538378 5.729184 6.963597 7.242275 8.134355 8.577615 9.338997 9.549895 10.012774 4.054208 2.655931 3.847058 2.514057 3.095479 1.790570 0.000000 5.184679 9.159458 10.740445 2.171805 2.789100 3.363553 2.810382 2.173298 1.120784 4.183838 5.219314 6.620177 7.140732 7.685318 8.535635 8.988950 9.374085 10.426874 2.609134 4.047828 4.167106 3.823423 2.632654 2.471430 3.084073 0.000000 6.218728 9.079936 11.059617 2.112426 3.423784 3.936037 3.498183 2.188638 1.106019 4.566478 5.922499 7.163400 7.358759 8.410197 8.705851 9.607551 9.750072 10.262540 3.770989 4.161791 4.974365 4.351669 3.832647 2.536925 2.482478 1.796833 0.000000 4.574766 6.903247 8.825637 1.030469 2.096811 3.383061 3.889355 3.386031 2.093845 2.609748 4.004763 5.071085 5.179619 6.360777 6.500430 7.471435 7.541316 8.187652 2.542678 3.643474 4.232137 4.916687 4.188189 4.238676 3.646861 2.539723 2.380715 0.000000 3.208862 4.773687 6.504772 2.756051 2.171051 2.734914 4.159233 4.498818 4.140971 1.107881 2.177182 2.834144 2.846750 4.189869 4.186116 5.187796 5.199989 5.857642 3.083116 2.454268 3.084529 4.818532 4.751074 5.601680 4.398323 4.752353 4.780073 3.013419 0.000000 3.114440 4.893198 6.558804 2.601176 2.185086 3.511923 4.718910 4.898125 4.016305 1.112777 2.144232 2.864748 2.965515 4.184085 4.297276 5.206192 5.260669 6.241407 2.606712 3.703584 3.868857 5.630075 4.992785 5.912184 5.087379 4.325096 4.590237 2.299057 1.767402 0.000000 4.083529 2.543300 4.562730 4.660848 4.165126 4.941273 6.405492 6.724701 6.137913 2.660168 2.825922 2.201123 1.093864 3.450594 2.136481 3.904426 3.414150 3.793708 4.782579 4.684270 5.049261 7.067602 6.886396 7.818977 6.607238 6.647795 6.635500 4.486096 2.287340 2.476033 0.000000 2.462717 5.335530 4.645596 6.489098 5.139301 5.457561 6.778585 7.865259 7.592526 4.202441 2.680134 2.166033 3.428205 1.094110 3.937633 2.183325 3.449950 6.252394 4.986940 5.809901 4.720633 7.256476 6.730641 8.789122 8.198700 7.595403 8.524845 6.616003 4.655806 4.610276 4.350955 0.000000 4.881645 4.672675 2.707971 8.465102 7.267080 7.647156 9.079286 10.070437 9.730352 6.028179 4.683316 3.445929 3.909725 2.173283 3.452894 1.098549 2.176204 5.175211 7.272081 7.772743 6.987935 9.523225 9.152774 11.062765 10.257022 9.840734 10.563713 8.455473 6.212896 6.211389 5.002804 2.524055 0.000000 6.723434 3.864057 0.989737 9.627451 8.654038 9.149151 10.664822 11.465707 11.023785 7.216660 6.171902 4.700193 4.420162 3.912990 3.263863 2.518170 1.982186 3.866999 8.840384 9.073545 8.662319 11.137934 10.888070 12.523431 11.495733 11.272531 11.714234 9.485603 7.171525 7.193166 5.360105 4.644682 2.331692 0.000000 7.621137 2.139870 2.266719 9.207176 8.616613 9.141907 10.675692 11.148510 10.680392 7.093386 6.638794 5.233866 4.158873 5.275168 2.818680 4.301204 2.926898 1.101408 9.137942 8.751584 8.969256 11.150112 11.166796 12.254558 10.912241 11.191760 11.145802 9.004165 6.659162 6.942728 4.554951 6.314327 4.816857 3.111236 0.000000 7.103029 2.133276 3.357645 8.273581 7.743003 8.067107 9.570170 10.005734 9.707163 6.302704 6.053706 4.838836 3.701447 5.181560 2.765032 4.563675 3.362457 1.107057 8.431479 7.512218 7.963855 9.943808 10.192899 11.109451 9.643783 10.346605 10.156362 8.213466 5.640521 6.330646 3.862080 6.209665 5.279120 4.219844 1.809701 0.000000 8.022647 2.054577 3.875092 8.714846 8.405102 8.990142 10.461052 10.695551 10.174774 6.932799 6.875341 5.677937 4.343221 6.142384 3.339403 5.485750 4.106763 1.100337 9.070581 8.474309 9.032930 10.965827 11.064766 11.793298 10.336952 10.804019 10.479354 8.452608 6.342289 6.672696 4.288192 7.230344 6.221514 4.810123 1.811780 1.806362 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H19NO3</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="-0.897354"
                                 y3="-2.139206"
                                 z3="-0.28109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.615828"
                                 y3="1.932901"
                                 z3="-0.181941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.315909"
                                 y3="-0.392257"
                                 z3="-0.016054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.497804"
                                 y3="1.23872"
                                 z3="-0.776312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.788266"
                                 y3="-0.004902"
                                 z3="-0.368466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.282853"
                                 y3="-0.423314"
                                 z3="1.037143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.821743"
                                 y3="-0.580473"
                                 z3="1.064432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.513171"
                                 y3="0.70773"
                                 z3="0.558941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.971804"
                                 y3="1.087819"
                                 z3="-0.834839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.273743"
                                 y3="0.2740"
                                 z3="-0.391704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.394114"
                                 y3="-0.974194"
                                 z3="-0.278092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.092419"
                                 y3="-0.794113"
                                 z3="-0.185831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.712254"
                                 y3="0.483047"
                                 z3="-0.176529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.912095"
                                 y3="-1.951662"
                                 z3="-0.103397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.112722"
                                 y3="0.626187"
                                 z3="-0.099583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.308237"
                                 y3="-1.82644"
                                 z3="-0.028177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.920509"
                                 y3="-0.548794"
                                 z3="-0.039649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.661787"
                                 y3="2.344691"
                                 z3="0.780018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.003499"
                                 y3="-0.854757"
                                 z3="-1.063287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.980488"
                                 y3="0.361485"
                                 z3="1.760005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.791703"
                                 y3="-1.369649"
                                 z3="1.324531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.162522"
                                 y3="-0.828807"
                                 z3="2.087653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.11321"
                                 y3="-1.43108"
                                 z3="0.413558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.610621"
                                 y3="0.569637"
                                 z3="0.507576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.307126"
                                 y3="1.54037"
                                 z3="1.259055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.290002"
                                 y3="0.298096"
                                 z3="-1.563704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.409575"
                                 y3="2.046963"
                                 z3="-1.169023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.12017"
                                 y3="1.614552"
                                 z3="-1.65836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.025512"
                                 y3="0.990372"
                                 z3="0.416129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.998612"
                                 y3="0.788138"
                                 z3="-1.339458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.128171"
                                 y3="1.406226"
                                 z3="-0.232436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.427364"
                                 y3="-2.932535"
                                 z3="-0.104191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.939461"
                                 y3="-2.723953"
                                 z3="0.025095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.765091"
                                 y3="-1.274186"
                                 z3="-0.020068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.585153"
                                 y3="1.761448"
                                 z3="0.637455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.295804"
                                 y3="2.228458"
                                 z3="1.818345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.835591"
                                 y3="3.409195"
                                 z3="0.562386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" 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 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C14H19NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.15469999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO3/c1-18-14-8-10(5-6-12(14)16)13(17)9-11-4-2-3-7-15-11/h5-6,8,11,15-16H,2-4,7,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,7,8,6,14,16,9,13,10,12,5,17,11,15,4,3,1,2/CRV:5.3,6.3,8.3,10.3,12.3,13.3,14.3,17.1/rA:37O1OONCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s1s10;s11;s12;s12;s2s13;s14;s3s15s16;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s13;s14;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9928758 0.1555867 0.1410190</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= 10731 NPrTT= 54391 LenC2= 9119 LenP2D= 29250.</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= 218 RedAO= T EigKep= 4.63D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 210 210 210 210 210 MxSgAt= 37 MxSgA2= 37.</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">-823.875780505979</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-823.877763532634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001983026655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.123350850791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.245587318157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.080719777901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.042631072890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.206787633928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126067856027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.220890012556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014102378628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.221646524026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000756511470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.221871206388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000224682362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.221887736105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016529717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.222040584363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152848259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.222040518405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000065959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.222040966446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000448041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.222040998070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.222041023963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.222041025815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.222041025967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.222041025947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.222041025968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-824.222041026</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.201600990159e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.466662689273e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.550500211645e+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=290340052.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164176 IEndB=      164176 NGot=   939524096 MDV=   654435665</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654435665 LenY=   654387700</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=  23871 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523504 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=290186794.</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= 23871 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 4.96D+02 1.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.97D+02 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 4.51D-01 5.79D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.89D-04 1.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 2.80D-08 1.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 2.47D-12 9.94D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.09D-15 2.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 516 with 114 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 174.84 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">249.403 7.410 168.758 5.487 -1.526 106.345</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">411.674 38.663 342.065 13.294 -2.858 170.491</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">PT2414.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-13T08:01:06.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.81609 -18.78767 -18.74761 -13.96968 -9.98840 -9.98524 -9.97402 -9.94144 -9.92533 -9.92029 -9.91885 -9.91666 -9.91631 -9.90771 -9.90067 -9.87931 -9.87902 -9.87372 -0.99541 -0.95934 -0.94239 -0.81785 -0.78991 -0.71171 -0.69678 -0.69577 -0.69079 -0.63870 -0.62966 -0.59414 -0.56463 -0.55521 -0.53106 -0.51213 -0.49556 -0.48142 -0.45413 -0.44186 -0.43934 -0.42736 -0.40978 -0.40432 -0.40169 -0.39261 -0.38772 -0.38249 -0.37187 -0.36621 -0.35496 -0.34899 -0.34404 -0.34203 -0.32977 -0.32460 -0.32172 -0.31220 -0.30262 -0.28602 -0.28452 -0.27052 -0.26313 -0.25758 -0.25427 -0.22655 -0.20127 -0.19765 -0.15932</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.08946 -0.04712 -0.00218 0.01038 0.04498 0.07218 0.07745 0.09658 0.10150 0.11074 0.11228 0.11943 0.12722 0.12799 0.13870 0.14023 0.14850 0.15190 0.16214 0.16457 0.17321 0.17560 0.18071 0.18203 0.18497 0.19259 0.19732 0.20815 0.21507 0.21655 0.22020 0.22093 0.22508 0.23221 0.23429 0.24869 0.25592 0.25871 0.26100 0.27198 0.28077 0.29054 0.29354 0.30461 0.30819 0.31646 0.32357 0.32989 0.33153 0.33685 0.34638 0.35307 0.35781 0.36372 0.37951 0.38220 0.38741 0.39944 0.40553 0.40826 0.41684 0.42146 0.42848 0.43725 0.44479 0.45846 0.46247 0.47548 0.48155 0.49099 0.50486 0.50911 0.51478 0.52513 0.53301 0.55214 0.57595 0.58980 0.61107 0.61359 0.62855 0.64058 0.65371 0.68588 0.70249 0.72063 0.74193 0.74615 0.75539 0.80474 0.82446 0.83427 0.84248 0.85390 0.87971 0.88303 0.88979 0.90243 0.93584 0.95305 0.96311 0.96463 0.97899 0.98778 0.99978 1.01639 1.02922 1.04193 1.05248 1.06760 1.07459 1.09513 1.10658 1.11966 1.12491 1.15213 1.15541 1.17780 1.18815 1.20081 1.20682 1.21777 1.24546 1.27641 1.32764 1.37098 1.42669 1.43972 1.48023 1.57909 1.68680 1.71006 1.73958 22.29091 22.50175 22.50846 22.51759 22.55668 22.58740 22.60175 22.61637 22.66993 22.68491 22.69054 22.69548 22.71512 22.77862 31.54107 41.49772 41.54900 41.55900</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O 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="37">-0.228759 -0.289304 -0.440171 -0.325175 -0.016886 -0.414955 -0.425160 -0.347177 -0.424604 -0.604462 0.114397 0.342417 -0.464451 -0.374029 0.212626 -0.364786 0.183983 -0.520448 0.211914 0.188924 0.238250 0.211914 0.194341 0.186027 0.203138 0.174279 0.208057 0.242764 0.252464 0.225414 0.273836 0.279676 0.220552 0.366058 0.262976 0.213224 0.233137</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.228759 -0.289304 -0.074113 -0.082411 0.195028 0.012219 -0.018905 0.041987 -0.042268 -0.126584 0.114397 0.342417 -0.190616 -0.094354 0.212626 -0.144234 0.183983 0.188889</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">1.32519193e+00 5.78793259e-02 2.37248305e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.49403207e+02 7.41036665e+00 1.68757710e+02 5.48689624e+00 -1.52575557e+00 1.06344562e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">0.0004 0.0006 0.0007 1.9775 4.6384 10.3965 25.6968 35.7749 50.9800</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="105">25.6091 35.5704 50.9685 57.8543 88.8623 105.2865 122.9320 130.2382 182.4027 198.2047 230.9116 234.3368 266.8556 297.0683 307.6472 332.5537 346.2991 370.0337 373.3897 420.4750 436.1636 451.6597 459.5708 493.0713 511.2326 559.5980 580.5123 620.8091 637.1894 676.4032 722.8688 730.8008 758.8368 801.2117 812.8194 828.7325 851.6889 863.8688 877.6652 905.7042 930.4289 953.6112 964.4980 968.3151 989.3375 1015.8040 1063.7099 1071.7770 1074.9653 1097.3673 1112.6080 1115.5429 1133.8434 1153.3670 1155.4005 1156.8407 1175.0995 1187.4854 1215.5757 1238.1345 1258.1941 1261.6048 1264.8950 1277.0312 1304.8872 1309.6832 1327.7857 1335.4242 1343.0855 1361.2178 1372.9337 1394.7586 1403.1618 1426.9453 1438.7029 1448.0240 1455.2327 1456.8823 1458.1884 1464.3222 1475.2730 1479.5807 1497.4458 1566.9154 1597.3875 1612.1230 2847.0915 2873.6942 2946.8913 2967.5336 2979.1427 2979.3651 2984.3929 3018.0614 3027.0281 3032.9275 3050.1697 3063.7695 3089.5459 3109.7434 3132.1442 3165.3551 3168.1544 3415.5801 3573.8595</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">4.3553 3.5558 3.0221 2.6086 4.0584 5.5029 2.9468 1.9968 2.6139 2.8985 2.7370 2.8586 4.1851 5.1621 2.8864 2.0408 3.5756 1.2978 5.4863 4.2279 3.2474 2.7386 3.3069 2.0696 3.5382 2.0820 3.9527 5.8336 3.5842 1.9087 4.5794 3.7061 4.3245 2.3656 1.5321 1.5558 2.6289 4.7824 1.6397 1.6027 2.1662 1.8179 2.5696 1.7308 3.0322 2.1969 2.0859 1.6904 1.9777 1.6535 1.2381 1.9469 2.7487 1.3239 1.4736 1.2056 1.5921 1.6188 1.8281 1.7766 1.2864 1.9562 1.4364 1.4114 1.6684 1.2986 1.3765 1.4091 1.5050 1.7508 1.4651 3.1068 6.7587 1.1144 1.3018 1.1356 1.2816 1.0640 1.0903 1.0938 1.0893 1.0544 3.1715 7.2509 7.0739 7.2039 1.0709 1.0808 1.0650 1.0624 1.0356 1.0629 1.0612 1.0921 1.0903 1.0957 1.1029 1.0997 1.0972 1.0900 1.1048 1.0920 1.0932 1.0745 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0017 0.0027 0.0046 0.0051 0.0189 0.0359 0.0262 0.0200 0.0512 0.0671 0.0860 0.0925 0.1756 0.2684 0.1610 0.1330 0.2526 0.1047 0.4507 0.4404 0.3640 0.3292 0.4115 0.2965 0.5448 0.3841 0.7848 1.3246 0.8574 0.5145 1.4099 1.1662 1.4672 0.8947 0.5964 0.6296 1.1235 2.1028 0.7441 0.7746 1.1049 0.9740 1.4084 0.9561 1.7486 1.3356 1.3906 1.1441 1.3464 1.1732 0.9030 1.4275 2.0820 1.0376 1.1590 0.9506 1.2953 1.3450 1.5915 1.6046 1.1998 1.8345 1.3540 1.3561 1.6738 1.3124 1.4299 1.4806 1.5996 1.9113 1.6271 3.5609 7.8403 1.3370 1.5875 1.4029 1.5990 1.3306 1.3659 1.3818 1.3968 1.3600 4.1901 10.4889 10.6347 11.0310 5.1146 5.2586 5.4492 5.5124 5.4156 5.5588 5.5690 5.8612 5.8863 5.9383 6.0457 6.0818 6.1704 6.2106 6.3860 6.4464 6.4650 7.3853 8.0220</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">1.8704 1.0472 1.7512 3.9755 2.5353 0.5734 1.9199 7.0390 1.4289 4.2596 0.7733 3.6811 4.5701 8.3071 6.5585 1.5798 15.8956 114.9180 15.6766 4.1677 1.9923 9.6997 4.5829 6.6514 3.5220 30.7500 8.9991 30.3560 9.8972 48.1948 28.6504 2.6896 1.8074 10.1660 35.6492 3.8449 3.1162 12.8713 16.0411 12.8783 9.8785 1.6966 58.1848 28.9770 37.8964 18.9484 13.4253 76.4141 109.1847 12.1762 5.6238 4.7870 17.6937 13.0892 11.0946 17.4092 22.0044 15.4447 162.7388 51.3713 3.7734 102.0677 111.2812 138.8979 64.7994 49.7804 58.1288 2.7640 10.2979 67.9768 1.0139 28.6163 0.7470 23.4149 16.4372 12.7167 2.4097 13.3168 9.2464 9.1605 5.2956 26.8530 21.5953 248.0180 11.1126 41.2216 121.1820 51.6681 36.9311 36.7764 62.2993 45.7757 39.3935 17.8897 66.9061 64.5675 60.5053 34.2332 35.6396 19.4503 14.4030 4.9582 1.6641 5.8567 59.0943</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">8 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>
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                        z3="-1.068586"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.292722"
                        y3="-1.566101"
                        z3="-1.558686"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.174142"
                        y3="-1.020405"
                        z3="0.513639"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.13751"
                        y3="-0.830465"
                        z3="-1.243145"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.959852"
                        y3="-1.533264"
                        z3="-0.130542"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.446799"
                        y3="2.789162"
                        z3="-0.028941"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.947418"
                        y3="2.472684"
                        z3="0.103728"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.708501"
                        y3="0.944884"
                        z3="0.069072"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.396751"
                        y3="-2.075942"
                        z3="0.745246"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.087702"
                        y3="-2.479255"
                        z3="1.927933"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.576498"
                        y3="-3.690081"
                        z3="0.679766"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" 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 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.15469999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H19NO3/c1-18-14-8-10(5-6-12(14)16)13(17)9-11-4-2-3-7-15-11/h5-6,8,11,15-16H,2-4,7,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,7,8,6,14,16,9,13,10,12,5,17,11,15,4,3,1,2/CRV:5.3,6.3,8.3,10.3,12.3,13.3,14.3,17.1/rA:37O1OONCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s1s10;s11;s12;s12;s2s13;s14;s3s15s16;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s13;s14;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
