<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000203060</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.75166"
                        y3="-0.89317"
                        z3="-1.90399"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.77844"
                        y3="1.86483"
                        z3="0.82123"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.69437"
                        y3="-0.69379"
                        z3="1.06444"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.94301"
                        y3="0.13754"
                        z3="-0.49975"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.62173"
                        y3="0.0408"
                        z3="0.18653"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.54903"
                        y3="0.16136"
                        z3="-0.9443"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.04506"
                        y3="-0.64996"
                        z3="0.13489"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.8530"
                        y3="-0.04547"
                        z3="-0.41698"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.40831"
                        y3="1.10492"
                        z3="1.26582"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.17904"
                        y3="-0.76736"
                        z3="-0.89305"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.56433"
                        y3="-0.03113"
                        z3="1.44281"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.63215"
                        y3="1.07124"
                        z3="-0.06531"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.36855"
                        y3="-1.3403"
                        z3="-0.28448"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.91558"
                        y3="0.85835"
                        z3="0.42918"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.6590"
                        y3="-1.55434"
                        z3="0.21115"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.43711"
                        y3="-0.45273"
                        z3="0.57417"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.51992"
                        y3="-0.97875"
                        z3="0.64392"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.64573"
                        y3="1.12663"
                        z3="-1.49022"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.22004"
                        y3="1.11469"
                        z3="-0.62734"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.64598"
                        y3="-1.6764"
                        z3="0.35327"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.43924"
                        y3="0.97491"
                        z3="1.76538"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.43359"
                        y3="2.12183"
                        z3="0.86244"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.18363"
                        y3="1.03744"
                        z3="2.04221"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.97355"
                        y3="-1.42606"
                        z3="-0.52773"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.63323"
                        y3="0.2022"
                        z3="-1.12285"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.80965"
                        y3="-1.18254"
                        z3="-1.83963"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.75202"
                        y3="0.12354"
                        z3="2.16497"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.30738"
                        y3="-0.68039"
                        z3="1.91802"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.04495"
                        y3="0.93831"
                        z3="1.27654"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.24248"
                        y3="2.07802"
                        z3="-0.1819"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.75414"
                        y3="-2.18992"
                        z3="-0.59573"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.71398"
                        y3="-0.95303"
                        z3="-2.12873"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.06861"
                        y3="-2.55825"
                        z3="0.31377"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.40624"
                        y3="2.75667"
                        z3="0.62302"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.16407"
                        y3="0.16371"
                        z3="1.26746"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <formula concise="C 12 H 19 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.1332999999999</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/C12H19NO3/c1-7(2)13-8(3)12(16)9-4-5-10(14)11(15)6-9/h4-8,12-16H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,13,15,12,7,5,8,16,14,6,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:35OOONCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s5;s7;s7;s8;s8;s2s12;s13;s3s14s15;s5;s6;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;s15;s2;s3;/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-4642.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=000203060.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">000203060</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 14 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="35">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 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="35">0 0 0 2 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="35">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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">6 32 14 34 16 35 5 7 19 6 9 17 8 18 10 11 20 12 13 21 22 23 24 25 26 27 28 29 14 30 15 31 16 16 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4402 0.99 1.3825 0.9865 1.3708 0.9986 1.492 1.4958 1.0236 1.5633 1.5306 1.1221 1.5121 1.1132 1.535 1.5373 1.1227 1.4063 1.4 1.098 1.0943 1.0993 1.0948 1.095 1.0977 1.0979 1.0952 1.0947 1.3918 1.0858 1.3988 1.0937 1.4184 1.3967 1.0891</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">6 14 16 5 5 7 4 4 4 6 6 9 1 1 1 5 5 8 4 4 4 10 10 11 6 6 12 5 5 5 21 21 22 7 7 7 24 24 25 7 7 7 27 27 28 8 8 14 8 8 15 2 2 12 13 13 16 3 3 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">32 34 35 7 19 19 6 9 17 9 17 17 5 8 18 8 18 18 10 11 20 11 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 15 31 31 12 16 16 16 33 33 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">109.4086 111.4511 110.6777 115.0334 111.0318 110.8584 105.6597 113.7496 109.0726 111.1472 107.618 109.3673 109.2088 105.2293 107.2119 111.9259 111.2241 111.7265 107.4818 113.4474 107.5754 110.548 108.8398 108.8208 119.4906 120.0635 120.4457 111.1963 112.5147 110.9153 107.3467 107.0899 107.5234 111.0179 112.2853 110.9657 107.5623 107.7224 107.0677 111.496 111.081 112.0588 107.4628 107.4572 107.0379 118.5735 120.7019 120.7239 120.983 118.9903 120.0135 124.3988 114.4852 121.1152 119.0351 121.4251 119.5389 122.4331 117.7239 119.843</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">32 32 32 34 34 35 35 7 7 7 19 19 19 5 5 5 19 19 19 4 4 4 9 9 9 17 17 17 4 4 4 6 6 6 17 17 17 1 1 5 5 18 18 4 4 4 11 11 11 20 20 20 4 4 4 10 10 10 20 20 20 6 6 13 13 6 6 12 12 8 8 30 30 8 8 31 31 2 2 12 12 13 13 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">6 6 6 14 14 16 16 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 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 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">5 8 18 12 16 14 15 6 9 17 6 9 17 10 11 20 10 11 20 1 8 18 1 8 18 1 8 18 21 22 23 21 22 23 21 22 23 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 30 14 30 15 31 15 31 2 16 2 16 16 33 16 33 3 15 3 15 3 14 3 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">46.1739 166.4831 -74.4409 -5.6837 174.6273 -1.47 178.5609 147.8714 -89.9418 32.4345 -85.2163 36.9706 159.3469 -163.8571 73.6151 -46.7989 69.1423 -53.3855 -173.7995 -58.6959 -174.8063 59.4332 177.4623 61.3519 -64.4086 57.7329 -58.3775 175.862 178.1207 -61.4204 59.0666 -62.7758 57.6831 178.1701 55.9069 176.3658 -63.1472 146.0504 -33.8003 -95.4496 84.6997 30.0351 -149.8157 173.8719 -65.6766 54.1067 -61.8247 58.6268 178.41 57.6426 178.0941 -62.1226 -55.2947 -175.1274 65.2009 -176.1094 64.0579 -55.6138 64.4118 -55.4208 -175.0926 179.4361 -0.8715 -0.7137 178.9787 -179.4891 1.8325 0.6616 -178.0168 -179.4344 0.235 0.8732 -179.4574 -0.1087 -179.7705 178.5563 -1.1056 0.0393 -179.9921 -179.6609 0.3076 179.6006 -0.3694 -0.7311 179.299</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">190</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9045 NPrTT= 45543 LenC2= 8069 LenP2D= 26406.</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= 198 RedAO= T EigKep= 4.70D-04 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 10 out of a maximum of 190</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="99">0.00187 0.00293 0.00315 0.00378 0.00461 0.00601 0.00698 0.01478 0.01897 0.01928 0.01957 0.02017 0.02021 0.02075 0.02077 0.02097 0.02107 0.02119 0.02133 0.02934 0.03812 0.04125 0.04630 0.04898 0.05225 0.05450 0.05455 0.05502 0.05521 0.05533 0.05600 0.05929 0.06031 0.06325 0.08272 0.12510 0.15243 0.15487 0.15954 0.15968 0.15988 0.15999 0.15999 0.16000 0.16000 0.16003 0.16005 0.16023 0.16029 0.16050 0.16312 0.16776 0.17553 0.18233 0.19326 0.20236 0.22404 0.22686 0.23717 0.23937 0.24681 0.24934 0.25000 0.25115 0.28669 0.29135 0.29375 0.31061 0.31220 0.31373 0.32236 0.32750 0.32962 0.33807 0.33860 0.33946 0.34058 0.34231 0.34246 0.34295 0.34302 0.34401 0.34432 0.34904 0.35228 0.38268 0.39296 0.40702 0.41756 0.43467 0.44028 0.45059 0.45429 0.46027 0.46897 0.48009 0.48356 0.50141 0.50935</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.45104563D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00093750 0.00000043</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000025 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">2.75201 1.92634 2.68054 1.86428 2.64643 1.87723 2.81973 2.82309 1.94715 3.00084 2.91106 2.09218 2.87260 2.10944 2.91476 2.93061 2.09414 2.67962 2.67766 2.08778 2.09397 2.08641 2.08724 2.09368 2.08638 2.08821 2.08981 2.09205 2.65829 2.07685 2.66784 2.06762 2.68092 2.66135 2.06764 1.76548 1.95131 1.89487 2.06254 1.96089 1.94440 1.87522 1.98811 1.87067 1.94545 1.86306 1.91564 1.87469 1.92399 1.92332 1.95976 1.87442 1.90691 1.89704 1.98751 1.85159 1.94068 1.89266 1.89024 2.10556 2.10073 2.07653 1.93070 1.93059 1.94479 1.88047 1.88808 1.88718 1.93288 1.93462 1.93417 1.87771 1.89473 1.88797 1.94371 1.93064 1.93275 1.87972 1.89010 1.88488 2.09248 2.09332 2.09726 2.11172 2.06859 2.10193 2.18388 1.98790 2.11140 2.09272 2.12190 2.06851 2.10141 2.10027 2.08142 0.50575 2.64603 -1.53096 -0.06730 3.06948 -0.00819 3.11884 2.28288 -1.83645 0.28606 -1.69813 0.46572 2.58823 -2.99680 1.11260 -0.96466 0.97689 -1.19690 3.00902 -0.58317 -2.70117 1.48538 -2.77276 1.39242 -0.70422 1.41874 -0.69926 -2.79590 -3.09711 -1.01487 1.08500 -0.97165 1.11059 -3.07273 1.08867 -3.11228 -1.01241 2.47429 -0.69653 -1.71939 1.39298 0.35829 -2.81253 3.08631 -1.11408 0.98244 -0.99567 1.08713 -3.09954 1.08073 -3.11965 -1.02314 -1.00838 -3.09815 1.09593 3.12460 1.03483 -1.05427 1.04675 -1.04303 -3.13213 3.10059 -0.05846 -0.01218 3.11196 -3.10249 0.08555 0.01036 -3.08479 3.13878 0.00232 0.01469 -3.12177 0.00150 -3.12810 3.09577 -0.03383 -0.00023 -3.12741 3.13677 0.00959 -3.13861 -0.01142 -0.00866 3.11854</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="180">-0.00004 0.00003 0.00003 0.00001 0.00006 0.00001 0.00002 -0.00004 0.00001 -0.00004 -0.00001 0.00001 -0.00004 0.00005 0.00003 0.00002 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00005 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00007 0.00000 0.00004 0.00005 -0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="180">0.00004 -0.00007 0.00004 0.00000 0.00004 0.00001 0.00000 -0.00004 -0.00001 -0.00014 0.00003 -0.00002 0.00007 0.00000 0.00003 0.00004 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00006 0.00004 0.00007 0.00004 -0.00009 -0.00005 -0.00008 0.00002 0.00000 0.00003 0.00000 0.00003 -0.00022 0.00006 -0.00003 0.00016 -0.00008 0.00009 0.00006 0.00002 -0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00003 0.00000 -0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00012 -0.00002 0.00011 -0.00006 -0.00006 0.00000 0.00000 0.00041 0.00040 0.00046 0.00029 0.00027 0.00033 -0.00030 -0.00034 -0.00029 -0.00015 -0.00019 -0.00015 -0.00048 -0.00051 -0.00068 -0.00047 -0.00050 -0.00066 -0.00052 -0.00055 -0.00072 -0.00029 -0.00026 -0.00030 -0.00036 -0.00033 -0.00038 -0.00033 -0.00030 -0.00034 0.00007 0.00003 -0.00006 -0.00010 0.00001 -0.00003 0.00007 0.00007 0.00005 0.00012 0.00013 0.00011 0.00008 0.00008 0.00006 -0.00006 -0.00008 -0.00008 -0.00015 -0.00016 -0.00017 -0.00011 -0.00013 -0.00013 -0.00003 -0.00002 0.00000 0.00001 0.00004 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="180">-0.00017 0.00022 0.00002 0.00001 0.00006 0.00000 0.00008 0.00000 0.00006 0.00019 -0.00010 0.00005 -0.00026 0.00014 0.00004 0.00000 -0.00005 0.00003 0.00000 0.00000 0.00002 -0.00004 -0.00002 -0.00003 -0.00004 0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00031 -0.00003 -0.00025 -0.00011 -0.00022 0.00015 -0.00023 0.00014 -0.00013 -0.00004 0.00007 0.00018 -0.00001 -0.00005 0.00040 -0.00015 -0.00026 0.00008 0.00006 -0.00033 -0.00026 0.00013 0.00028 0.00014 -0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 -0.00005 -0.00002 -0.00006 -0.00002 -0.00012 -0.00001 0.00003 0.00014 -0.00001 0.00013 0.00019 -0.00021 0.00009 -0.00004 -0.00017 -0.00002 0.00007 -0.00004 -0.00003 0.00001 0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00010 -0.00032 0.00000 0.00078 0.00069 -0.00004 -0.00003 -0.00131 -0.00144 -0.00121 -0.00144 -0.00157 -0.00135 -0.00016 -0.00014 0.00005 0.00013 0.00016 0.00035 0.00017 0.00034 0.00050 0.00019 0.00035 0.00052 -0.00005 0.00011 0.00028 -0.00009 -0.00013 -0.00012 -0.00032 -0.00036 -0.00035 -0.00015 -0.00018 -0.00018 0.00141 0.00136 0.00127 0.00122 0.00090 0.00085 0.00008 0.00002 -0.00008 -0.00021 -0.00027 -0.00037 0.00021 0.00015 0.00005 -0.00031 -0.00064 -0.00042 -0.00024 -0.00058 -0.00035 -0.00075 -0.00108 -0.00086 -0.00017 -0.00008 -0.00012 -0.00002 0.00010 -0.00004 0.00005 -0.00009 0.00002 0.00012 -0.00008 0.00002 0.00003 -0.00003 0.00017 0.00011 0.00006 0.00005 -0.00002 -0.00004 -0.00005 -0.00003 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="180">-0.00013 0.00015 0.00005 0.00002 0.00010 0.00001 0.00009 -0.00003 0.00004 0.00005 -0.00007 0.00003 -0.00019 0.00014 0.00007 0.00004 -0.00007 0.00007 0.00001 0.00000 0.00003 -0.00004 0.00000 -0.00003 -0.00004 0.00002 0.00001 0.00003 0.00001 0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00025 0.00001 -0.00018 -0.00007 -0.00031 0.00010 -0.00031 0.00016 -0.00013 -0.00001 0.00007 0.00022 -0.00023 0.00001 0.00037 0.00001 -0.00034 0.00017 0.00012 -0.00031 -0.00030 0.00012 0.00027 0.00011 -0.00002 0.00002 0.00000 0.00003 0.00004 0.00005 -0.00004 0.00000 -0.00008 0.00000 -0.00014 -0.00002 0.00003 0.00015 -0.00001 0.00013 0.00022 -0.00023 0.00009 -0.00004 -0.00017 0.00001 0.00005 -0.00006 -0.00002 -0.00001 0.00004 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 -0.00004 0.00003 0.00002 -0.00022 -0.00035 0.00012 0.00072 0.00063 -0.00004 -0.00002 -0.00089 -0.00104 -0.00076 -0.00115 -0.00130 -0.00102 -0.00046 -0.00048 -0.00024 -0.00002 -0.00004 0.00020 -0.00031 -0.00017 -0.00017 -0.00028 -0.00014 -0.00014 -0.00057 -0.00044 -0.00044 -0.00038 -0.00039 -0.00043 -0.00068 -0.00069 -0.00073 -0.00047 -0.00048 -0.00052 0.00148 0.00140 0.00121 0.00112 0.00091 0.00082 0.00015 0.00009 -0.00003 -0.00009 -0.00014 -0.00026 0.00029 0.00023 0.00012 -0.00038 -0.00073 -0.00050 -0.00039 -0.00074 -0.00052 -0.00086 -0.00121 -0.00099 -0.00020 -0.00010 -0.00012 -0.00001 0.00014 -0.00003 0.00006 -0.00011 0.00002 0.00011 -0.00009 0.00000 0.00002 -0.00004 0.00019 0.00013 0.00006 0.00004 -0.00002 -0.00004 -0.00004 -0.00003 0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="180">2.75188 1.92649 2.68059 1.86429 2.64653 1.87724 2.81982 2.82305 1.94719 3.00089 2.91099 2.09221 2.87242 2.10958 2.91483 2.93065 2.09407 2.67969 2.67766 2.08778 2.09399 2.08637 2.08724 2.09365 2.08634 2.08823 2.08982 2.09208 2.65830 2.07687 2.66787 2.06761 2.68094 2.66134 2.06765 1.76523 1.95132 1.89470 2.06247 1.96058 1.94450 1.87490 1.98827 1.87054 1.94544 1.86312 1.91586 1.87446 1.92400 1.92369 1.95977 1.87408 1.90709 1.89716 1.98720 1.85130 1.94079 1.89293 1.89035 2.10554 2.10075 2.07653 1.93073 1.93064 1.94484 1.88042 1.88807 1.88710 1.93288 1.93447 1.93415 1.87774 1.89488 1.88797 1.94384 1.93086 1.93252 1.87981 1.89006 1.88471 2.09249 2.09336 2.09720 2.11170 2.06858 2.10197 2.18387 1.98792 2.11138 2.09274 2.12190 2.06848 2.10136 2.10030 2.08143 0.50553 2.64568 -1.53085 -0.06657 3.07012 -0.00823 3.11882 2.28199 -1.83749 0.28530 -1.69929 0.46442 2.58721 -2.99725 1.11212 -0.96490 0.97687 -1.19694 3.00922 -0.58347 -2.70134 1.48520 -2.77304 1.39228 -0.70436 1.41817 -0.69970 -2.79634 -3.09749 -1.01526 1.08457 -0.97233 1.10990 -3.07346 1.08820 -3.11276 -1.01293 2.47577 -0.69513 -1.71818 1.39409 0.35920 -2.81171 3.08646 -1.11399 0.98241 -0.99575 1.08698 -3.09980 1.08103 -3.11942 -1.02302 -1.00875 -3.09888 1.09543 3.12421 1.03409 -1.05479 1.04589 -1.04424 -3.13311 3.10039 -0.05856 -0.01229 3.11194 -3.10235 0.08552 0.01042 -3.08491 3.13880 0.00243 0.01460 -3.12177 0.00152 -3.12814 3.09596 -0.03370 -0.00016 -3.12737 3.13675 0.00955 -3.13866 -0.01145 -0.00864 3.11858</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">0.000066 0.000018 0.003523 0.000938</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.495678e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">6 32 14 34 16 35 5 7 19 6 9 17 8 18 10 11 20 12 13 21 22 23 24 25 26 27 28 29 14 30 15 31 16 16 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4563 1.0194 1.4185 0.9865 1.4004 0.9934 1.4921 1.4939 1.0304 1.588 1.5405 1.1071 1.5201 1.1163 1.5424 1.5508 1.1082 1.418 1.417 1.1048 1.1081 1.1041 1.1045 1.1079 1.1041 1.105 1.1059 1.1071 1.4067 1.099 1.4118 1.0941 1.4187 1.4083 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">6 14 16 5 5 7 4 4 4 6 6 9 1 1 1 5 5 8 4 4 4 10 10 11 6 6 12 5 5 5 21 21 22 7 7 7 24 24 25 7 7 7 27 27 28 8 8 14 8 8 15 2 2 12 13 13 16 3 3 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">32 34 35 7 19 19 6 9 17 9 17 17 5 8 18 8 18 18 10 11 20 11 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 15 31 31 12 16 16 16 33 33 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">101.1546 111.8017 108.5683 118.1748 112.3509 111.4059 107.442 113.9106 107.1817 111.4662 106.7452 109.7582 107.4117 110.2367 110.198 112.2858 107.3965 109.258 108.6925 113.8762 106.0884 111.1926 108.4415 108.3026 120.6397 120.3631 118.9764 110.6211 110.6149 111.4282 107.7428 108.1788 108.1273 110.7461 110.8453 110.82 107.5847 108.56 108.1728 111.3665 110.6175 110.7386 107.6998 108.2949 107.9956 119.8901 119.9382 120.1641 120.9926 118.5216 120.4319 125.1269 113.8981 120.9744 119.9039 121.576 118.5167 120.4017 120.3366 119.2565</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">32 32 32 34 34 35 35 7 7 7 19 19 19 5 5 5 19 19 19 4 4 4 9 9 9 17 17 17 4 4 4 6 6 6 17 17 17 1 1 5 5 18 18 4 4 4 11 11 11 20 20 20 4 4 4 10 10 10 20 20 20 6 6 13 13 6 6 12 12 8 8 30 30 8 8 31 31 2 2 12 12 13 13 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">6 6 6 14 14 16 16 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 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 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">5 8 18 12 16 14 15 6 9 17 6 9 17 10 11 20 10 11 20 1 8 18 1 8 18 1 8 18 21 22 23 21 22 23 21 22 23 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 30 14 30 15 31 15 31 2 16 2 16 16 33 16 33 3 15 3 15 3 14 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">28.9774 151.6064 -87.7177 -3.8557 175.8684 -0.469 178.6966 130.7993 -105.2211 16.3898 -97.2958 26.6838 148.2947 -171.7037 63.7472 -55.271 55.9717 -68.5774 172.4043 -33.413 -154.7655 85.1058 -158.8676 79.7799 -40.3488 81.288 -40.0646 -160.1932 -177.4514 -58.1479 62.1658 -55.6713 63.6321 -176.0542 62.3763 -178.3202 -58.0065 141.7665 -39.9081 -98.5138 79.8116 20.5287 -161.1459 176.8326 -63.832 56.2896 -57.0476 62.2879 -177.5906 61.9215 -178.743 -58.6215 -57.7758 -177.5112 62.7922 179.0267 59.2912 -60.4054 59.9743 -59.7611 -179.4577 177.6508 -3.3497 -0.6976 178.302 -177.7595 4.9014 0.5936 -176.7455 179.8387 0.1329 0.8414 -178.8644 0.0858 -179.2267 177.3743 -1.9382 -0.0129 -179.1875 179.7239 0.5493 -179.8293 -0.6541 -0.4959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.75166"
                                 y3="-0.893165"
                                 z3="-1.903993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.778442"
                                 y3="1.864829"
                                 z3="0.821226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.694369"
                                 y3="-0.69379"
                                 z3="1.064442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.94301"
                                 y3="0.137544"
                                 z3="-0.499754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.621732"
                                 y3="0.040798"
                                 z3="0.186533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.54903"
                                 y3="0.161358"
                                 z3="-0.944297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.045058"
                                 y3="-0.649964"
                                 z3="0.134894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.852995"
                                 y3="-0.045472"
                                 z3="-0.416982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.408309"
                                 y3="1.104924"
                                 z3="1.265816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.17904"
                                 y3="-0.767355"
                                 z3="-0.893051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.564325"
                                 y3="-0.031125"
                                 z3="1.442807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.632147"
                                 y3="1.071237"
                                 z3="-0.065308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.368546"
                                 y3="-1.340299"
                                 z3="-0.284476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.915582"
                                 y3="0.858348"
                                 z3="0.429178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.659004"
                                 y3="-1.554341"
                                 z3="0.21115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.437113"
                                 y3="-0.452734"
                                 z3="0.574165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.519921"
                                 y3="-0.978749"
                                 z3="0.643921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.645727"
                                 y3="1.126627"
                                 z3="-1.490224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.220036"
                                 y3="1.114693"
                                 z3="-0.627342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.645976"
                                 y3="-1.676398"
                                 z3="0.353272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.439239"
                                 y3="0.974907"
                                 z3="1.76538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.433594"
                                 y3="2.121834"
                                 z3="0.862435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.183631"
                                 y3="1.037442"
                                 z3="2.042212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.97355"
                                 y3="-1.426061"
                                 z3="-0.52773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.633225"
                                 y3="0.202198"
                                 z3="-1.122855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.809649"
                                 y3="-1.182537"
                                 z3="-1.839634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.752022"
                                 y3="0.123536"
                                 z3="2.164971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.30738"
                                 y3="-0.68039"
                                 z3="1.918021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.044946"
                                 y3="0.938309"
                                 z3="1.27654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.242482"
                                 y3="2.078017"
                                 z3="-0.181899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.754136"
                                 y3="-2.189917"
                                 z3="-0.59573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.71398"
                                 y3="-0.953029"
                                 z3="-2.128728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.068609"
                                 y3="-2.558254"
                                 z3="0.313766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.406244"
                                 y3="2.756671"
                                 z3="0.623016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.164069"
                                 y3="0.16371"
                                 z3="1.267457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 19 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1332999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO3/c1-7(2)13-8(3)12(16)9-4-5-10(14)11(15)6-9/h4-8,12-16H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,13,15,12,7,5,8,16,14,6,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:35OOONCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s5;s7;s7;s8;s8;s2s12;s13;s3s14s15;s5;s6;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.962816 0.000000 6.205690 2.728481 0.000000 2.799333 7.064448 7.840114 0.000000 2.449410 5.735138 6.418993 1.492021 0.000000 1.440172 4.974525 5.679749 2.435021 1.563330 0.000000 3.881067 8.246356 8.788832 1.495813 2.520382 3.747680 0.000000 2.346210 3.706838 4.167864 3.801316 2.548715 1.512122 4.965974 0.000000 3.804108 5.260941 6.365422 2.531476 1.530609 2.552112 3.363192 3.044457 0.000000 4.543074 9.492293 10.065853 2.444045 3.804347 4.722513 1.535046 6.093702 4.731231 0.000000 5.145930 8.578040 9.290086 2.535874 3.200352 4.675244 1.537282 5.727685 3.358924 2.525102 0.000000 3.594742 2.454040 3.710641 4.689626 3.422420 2.521514 5.935762 1.406340 3.319247 7.103369 6.471930 0.000000 2.705187 4.159690 3.646732 4.562881 3.327317 2.523378 5.473531 1.399974 4.011664 6.600720 6.316360 2.435780 0.000000 4.686166 1.382474 2.444745 5.975414 4.616761 3.791539 7.128262 2.405648 4.410986 8.361465 7.600501 1.391777 2.781487 0.000000 4.067384 3.649117 2.368832 5.894949 4.568345 3.817088 6.765217 2.435755 4.972630 7.954467 7.484227 2.832759 1.398836 2.436070 0.000000 4.886826 2.355556 1.370829 6.496745 5.097622 4.309544 7.497649 2.797481 5.136418 8.745845 8.059485 2.447308 2.409150 1.418433 1.396700 0.000000 2.662596 6.015814 6.235017 2.139926 1.122072 2.182867 2.596830 2.761748 2.177362 3.974434 3.287036 3.826353 3.055467 4.805697 4.240520 4.985353 0.000000 2.064458 5.045891 6.193292 2.690135 2.223314 1.113163 4.165661 2.184452 2.859678 4.949213 5.029759 2.687408 3.405414 4.054504 4.582959 4.840007 3.122723 0.000000 3.428442 7.186080 8.292801 1.023642 2.090507 2.853696 2.091812 4.240261 2.620400 2.729543 2.721310 4.884818 5.215326 6.231192 6.510754 6.943924 2.981443 2.715101 0.000000 3.753101 8.239008 8.428086 2.124194 2.659723 3.827807 1.122730 4.847056 3.684514 2.174848 2.176551 5.965173 5.066075 7.034539 6.307763 7.191404 2.256391 4.500769 2.988849 0.000000 4.129358 4.412734 5.443326 3.478632 2.182569 2.831301 4.277923 2.733815 1.097982 5.706877 4.258226 2.766105 3.581923 3.613011 4.290902 4.299216 2.498463 3.265672 3.671170 4.393931 0.000000 4.148298 5.218531 6.746886 2.841004 2.196122 2.808950 3.877103 3.400384 1.094286 5.045544 3.843636 3.370939 4.599322 4.549664 5.539656 5.516819 3.109472 2.673233 2.534787 4.424980 1.766209 0.000000 4.620640 6.141799 7.159615 2.801440 2.180040 3.515491 3.154380 4.054804 1.099304 4.565691 2.677466 4.359237 4.866733 5.351255 5.789753 5.997379 2.541801 3.853726 2.864720 3.515096 1.767329 1.769275 0.000000 5.426437 10.380317 10.810908 3.410252 4.647598 5.667349 2.181852 6.965630 5.519431 1.094806 2.795492 8.018538 7.346625 9.227723 8.665067 9.524816 4.626842 5.985675 3.747958 2.501286 6.453805 5.927168 5.199705 0.000000 5.063563 9.753116 10.594634 2.762190 4.222869 5.087493 2.197814 6.529215 4.936657 1.095047 2.789195 7.393190 7.218516 8.713291 8.580563 9.250937 4.629838 5.085732 2.627101 3.107609 5.993035 5.026259 4.755521 1.766698 0.000000 4.068802 9.493257 9.949819 2.649950 3.970481 4.556375 2.183345 5.948310 5.142510 1.097654 3.487170 7.051558 6.372872 8.306137 7.754014 8.623695 4.126970 4.774157 3.045289 2.531180 6.062275 5.442223 5.185847 1.770611 1.763389 0.000000 5.156774 7.845103 8.556910 2.784862 2.908470 4.464094 2.192119 5.282161 2.695291 3.490210 1.097851 5.904368 5.861981 6.928915 6.908975 7.385554 2.917345 4.900583 3.010384 2.556025 3.443695 3.326395 1.819380 3.819303 3.788788 4.342956 0.000000 5.950433 9.499119 10.038115 3.479209 4.135476 5.616342 2.184931 6.618578 4.337680 2.815344 1.095219 7.426899 7.060769 8.497145 8.193929 8.850081 4.007143 6.050823 3.749427 2.490127 5.144133 4.896217 3.567097 2.642254 3.183090 3.823592 1.768168 0.000000 5.648220 8.883576 9.877398 2.866109 3.702977 5.074350 2.196757 6.214624 3.640468 2.763041 1.094734 6.811886 6.982958 8.005899 8.166958 8.624016 4.062157 5.200344 2.643137 3.105839 4.631721 3.822836 2.963647 3.115757 2.577795 3.776757 1.767715 1.760840 0.000000 3.971163 2.735471 4.599109 4.624371 3.534081 2.732096 5.958214 2.171674 3.173245 7.059591 6.388048 1.085835 3.422177 2.158766 3.918552 3.434056 4.201984 2.486401 4.586990 6.187007 2.799452 2.872966 4.215177 8.029276 7.188841 7.071604 5.854303 7.410747 6.554215 0.000000 2.379189 5.253109 4.529901 4.369803 3.351533 2.710763 5.092890 2.154151 4.358612 6.108573 6.091145 3.418680 1.093723 3.874817 2.164147 3.403649 2.859195 3.709340 5.168703 4.530485 4.124936 5.050109 5.099516 6.771252 6.840940 5.789457 5.768795 6.733468 6.849857 4.315669 0.000000 0.990025 6.841729 7.164529 2.313746 2.521237 2.000461 3.263397 3.216068 3.981399 3.683478 4.661570 4.421755 3.612923 5.590779 4.995958 5.838637 2.779551 2.423597 2.966115 3.227413 4.528353 4.298890 4.645351 4.575029 4.207946 3.117598 4.873239 5.418767 5.125265 4.660263 3.157780 0.000000 4.720745 4.508330 2.585118 6.638426 5.363819 4.697481 7.367349 3.428850 5.862428 8.525693 8.119285 3.921776 2.175206 3.421974 1.089104 2.153327 4.863995 5.534349 7.343247 6.772362 5.186078 6.517215 6.595649 9.151536 9.241531 8.282311 7.559098 8.732537 8.887219 5.007538 2.513889 5.604969 0.000000 6.082371 0.986509 3.709421 6.959416 5.731233 4.983604 8.207638 3.930990 5.130437 9.403421 8.483739 2.542026 4.664860 1.970267 4.394636 3.209925 6.182305 4.851937 6.940250 8.334187 4.389467 4.887164 6.018020 10.334408 9.554339 9.438374 7.781504 9.456092 8.669264 2.406309 5.743496 6.895699 5.334610 0.000000 6.794919 2.238948 0.998569 8.297497 6.872452 6.126284 9.314117 4.633190 6.639431 10.607289 9.731925 3.882569 4.367669 2.498185 3.216028 1.960366 6.809532 6.502749 8.647997 9.046470 5.683575 6.894015 7.439916 11.392832 11.058781 10.532875 8.961240 10.525540 10.238363 4.598266 5.334654 7.751692 3.565048 3.198234 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2650006 0.2169652 0.2054365</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.390792"
                                 y3="-1.68425"
                                 z3="0.30992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.338534"
                                 y3="-0.700379"
                                 z3="0.65222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.460641"
                                 y3="-0.437773"
                                 z3="0.817105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.499928"
                                 y3="1.499632"
                                 z3="-1.357274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.484749"
                                 y3="1.116189"
                                 z3="-0.63853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.288708"
                                 y3="-1.758382"
                                 z3="0.08052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.585789"
                                 y3="1.856451"
                                 z3="1.476343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.822254"
                                 y3="2.621434"
                                 z3="0.436853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.320151"
                                 y3="1.686006"
                                 z3="1.88087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.733588"
                                 y3="-1.817537"
                                 z3="-0.541294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.679854"
                                 y3="-0.078876"
                                 z3="-0.942608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.721363"
                                 y3="-1.245799"
                                 z3="-1.906485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.512644"
                                 y3="-0.426209"
                                 z3="2.214548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.99063"
                                 y3="-1.373345"
                                 z3="1.889558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.969954"
                                 y3="0.385725"
                                 z3="1.557493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.559395"
                                 y3="2.113288"
                                 z3="-0.265759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.41455"
                                 y3="-2.060143"
                                 z3="-0.531608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.992939"
                                 y3="-0.412583"
                                 z3="-1.89189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.65357"
                                 y3="-2.736178"
                                 z3="0.456742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.841748"
                                 y3="2.493658"
                                 z3="0.58959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.116603"
                                 y3="-0.24655"
                                 z3="1.335257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 19 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1332999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO3/c1-7(2)13-8(3)12(16)9-4-5-10(14)11(15)6-9/h4-8,12-16H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,13,15,12,7,5,8,16,14,6,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:35OOONCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s5;s7;s7;s8;s8;s2s12;s13;s3s14s15;s5;s6;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 6.113150 0.000000 6.428339 2.703493 0.000000 2.600169 7.281454 7.848554 0.000000 2.454888 5.864282 6.500324 1.492137 0.000000 1.456299 5.059724 5.763398 2.483665 1.587975 0.000000 3.575986 8.327263 8.538408 1.493913 2.561887 3.712688 0.000000 2.441932 3.780468 4.243928 3.801088 2.581329 1.520117 4.807751 0.000000 3.794406 5.669456 6.782871 2.542203 1.540468 2.585559 3.557276 3.280411 0.000000 4.271854 9.641037 9.873927 2.467353 3.862541 4.754273 1.542427 6.005496 4.825297 0.000000 4.874746 8.716669 8.969431 2.551916 3.174604 4.653346 1.550811 5.568637 3.608378 2.552163 0.000000 3.676656 2.507420 3.735972 4.843769 3.503174 2.553143 5.965128 1.417996 3.627327 7.199040 6.549362 0.000000 2.882188 4.219449 3.723767 4.402510 3.328013 2.548735 5.052329 1.416954 4.274426 6.255379 5.824177 2.442380 0.000000 4.818790 1.418479 2.446369 6.088067 4.696038 3.841759 7.073415 2.444916 4.779331 8.374195 7.564653 1.406708 2.805566 0.000000 4.256814 3.683624 2.436575 5.754820 4.579561 3.852095 6.334431 2.461900 5.297757 7.589120 6.957350 2.831046 1.411762 2.439047 0.000000 5.066256 2.378069 1.400433 6.483953 5.149382 4.363009 7.242821 2.843513 5.512815 8.555999 7.753258 2.458792 2.441086 1.418683 1.408328 0.000000 2.845526 5.876048 6.087191 2.104335 1.107135 2.181854 2.560033 2.643354 2.179883 4.033763 2.989299 3.681102 2.931642 4.635037 4.079765 4.809182 0.000000 2.118820 5.053975 6.234063 2.917943 2.197196 1.116266 4.342759 2.162436 2.653254 5.233803 5.231883 2.647261 3.439089 4.044241 4.612256 4.859208 3.066664 0.000000 3.255485 7.700889 8.553616 1.030388 2.111281 3.023131 2.101686 4.436229 2.604784 2.660121 2.859361 5.294674 5.235819 6.614162 6.577537 7.177963 2.937802 3.093990 0.000000 3.358519 8.100748 7.977559 2.092218 2.746969 3.673071 1.108172 4.522045 3.992537 2.165303 2.170816 5.798807 4.463013 6.773338 5.684614 6.735470 2.372424 4.523185 2.969617 0.000000 4.188576 4.708891 5.946910 3.488696 2.189161 2.798787 4.471066 2.965869 1.104807 5.822265 4.474784 2.950784 3.980372 3.939922 4.770444 4.755720 2.542326 2.857285 3.663966 4.724522 0.000000 4.014634 5.995000 7.429576 2.805591 2.191546 2.864777 4.027262 3.776309 1.108079 5.045710 4.198972 3.965941 4.960526 5.226475 6.025345 6.141218 3.103885 2.495171 2.487188 4.632521 1.787340 0.000000 4.624944 6.476772 7.465866 2.846616 2.198810 3.556141 3.462095 4.218598 1.104081 4.740801 3.043910 4.594726 5.032916 5.628532 6.001624 6.262997 2.526022 3.719344 2.833435 4.005393 1.789051 1.791120 0.000000 5.149795 10.452293 10.485502 3.436317 4.719703 5.677404 2.192259 6.818611 5.674607 1.104520 2.784670 8.056253 6.900778 9.157244 8.169937 9.218238 4.691169 6.249850 3.697767 2.523408 6.638439 5.996647 5.458318 0.000000 4.830630 10.036382 10.526292 2.759841 4.209815 5.158447 2.196085 6.521522 4.888642 1.107927 2.829644 7.593985 6.966481 8.845888 8.323543 9.179383 4.585537 5.430954 2.517763 3.095983 5.962073 4.906697 4.730163 1.785184 0.000000 3.823236 9.615241 9.803817 2.696691 4.078715 4.607850 2.192854 5.883443 5.227719 1.104066 3.516355 7.131246 6.099154 8.317580 7.462401 8.473866 4.324714 5.065524 2.952273 2.502685 6.178224 5.371365 5.357738 1.793106 1.791500 0.000000 4.906551 7.959283 8.186955 2.823070 2.883981 4.424909 2.207898 5.095320 3.108660 3.520192 1.105031 5.960021 5.325408 6.861477 6.329362 7.032402 2.482679 5.054031 3.243428 2.525650 3.784437 3.912256 2.448434 3.803032 3.845137 4.372144 0.000000 5.651862 9.580446 9.604753 3.498459 4.162472 5.581216 2.199043 6.416232 4.672771 2.803263 1.105880 7.460379 6.485251 8.397105 7.554953 8.447418 3.806084 6.241980 3.854437 2.513446 5.477678 5.301624 4.060931 2.580374 3.189333 3.807718 1.785253 0.000000 5.405067 9.142418 9.670520 2.852107 3.584177 5.082333 2.201474 6.127159 3.665841 2.814523 1.107063 6.981204 6.584538 8.077418 7.747375 8.427937 3.679891 5.451402 2.749896 3.099231 4.624989 4.020229 2.969303 3.137261 2.640136 3.837031 1.792962 1.790258 0.000000 4.007560 2.783093 4.621300 4.915342 3.650721 2.764919 6.189912 2.184964 3.439986 7.353987 6.732046 1.099024 3.441167 2.177234 3.929876 3.453222 4.098917 2.410143 5.155245 6.214003 2.775373 3.491049 4.454375 8.289445 7.594105 7.309129 6.190843 7.726890 6.995792 0.000000 2.569913 5.312486 4.612964 4.095290 3.334344 2.732029 4.510582 2.164589 4.568395 5.598903 5.418156 3.426650 1.094139 3.898840 2.180596 3.435126 2.822667 3.766960 5.030412 3.765618 4.513563 5.278103 5.228027 6.152930 6.421533 5.378758 5.062999 5.962357 6.272120 4.335766 0.000000 1.019373 6.920137 7.286821 1.840510 2.275089 1.932435 2.755280 3.208366 3.657173 3.292281 4.156881 4.430530 3.659985 5.638547 5.067760 5.914383 2.760910 2.484242 2.476601 2.716725 4.298090 3.828503 4.329533 4.217874 3.821759 2.852852 4.378643 4.920220 4.625814 4.652246 3.218823 0.000000 4.932250 4.534443 2.649599 6.434527 5.368899 4.739799 6.819306 3.460656 6.189956 8.031045 7.429914 3.924921 2.192694 3.423600 1.094149 2.156819 4.726443 5.583663 7.329346 6.033929 5.711854 6.981218 6.806008 8.496140 8.858069 7.886426 6.815279 7.895826 8.311200 5.023599 2.539109 5.701334 0.000000 6.216265 0.986534 3.686704 7.262768 5.881787 5.077876 8.419154 4.008206 5.510788 9.688842 8.798306 2.605774 4.729036 2.006184 4.431524 3.234040 6.063034 4.860918 7.555346 8.317595 4.560202 5.667501 6.347338 10.561835 9.981306 9.671649 8.077944 9.729056 9.111877 2.466868 5.808603 6.974779 5.364755 0.000000 6.946153 2.153696 0.993388 8.308540 6.907509 6.150705 9.102922 4.653330 7.002111 10.456019 9.487311 3.852717 4.398954 2.450986 3.247822 1.958068 6.600393 6.468717 8.929510 8.631874 6.079457 7.561759 7.703101 11.122773 11.035410 10.406391 8.675790 10.184944 10.108798 4.559147 5.374347 7.809457 3.610619 3.112879 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1633295 0.2163258 0.2089726</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= 191 192 192 192 192 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9045 NPrTT= 45543 LenC2= 8064 LenP2D= 26319.</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= 198 RedAO= T EigKep= 4.98D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 192 193 193 193 193 MxSgAt= 35 MxSgA2= 35.</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">-747.740595881229</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-747.832859676337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092263795108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.079055848576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246196172238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.100807121080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021751272505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.112694864348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011887743267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.114123382966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001428518618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.114159120433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035737466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.114169089931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009969498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.114200558024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031468093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.114200799364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000241340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.114200918898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.114201135364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000216466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.114201147046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.114201147300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.114201147398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.114201147419</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">-748.114201147</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.450050724898e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.994768134807e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.377722725674e+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=198153359.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138608 IEndB=      138608 NGot=   939524096 MDV=   745310938</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310938 LenY=   745271293</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=  19701 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">-1.31782065e+00 1.50632365e+00 6.12275637e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 7 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">-0.001230625 -0.015727203 -0.013908309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015927902 0.018887692 0.006335080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026290191 0.006974779 0.010079821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003147954 -0.019376435 0.008135761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001864095 0.006145177 -0.007926430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002586053 -0.008208471 0.001516561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000452216 -0.000483992 -0.008316647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007846147 0.011258235 -0.006266307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001759629 -0.002007639 0.011781338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000313603 -0.007267840 -0.001643742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001095190 -0.003876802 0.007139230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000347849 -0.006713002 -0.000558454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006206697 -0.011791356 -0.000652365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000454951 -0.013984203 -0.000149148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002287700 -0.001561938 -0.000469823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010726851 0.000058150 -0.003590777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001947231 0.007635105 -0.006549765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000522269 0.005136559 0.008588371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002050956 0.006236057 -0.001746897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001464926 0.009197682 -0.003238247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003794135 -0.000543614 0.001238296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000709919 0.007354127 -0.005450395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000371900 0.001622263 0.001194066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005908152 -0.003612851 0.003001856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001831763 0.008025921 0.000408168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002962545 -0.002074727 -0.002890620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000047297 -0.001883612 0.002807938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005171608 -0.004837168 0.002702243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002716988 0.007260003 -0.003785138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002859474 0.007585328 -0.001179773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000125951 0.001409434 -0.001103974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006111191 0.004893752 0.003963906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002415160 -0.002030002 0.000795527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001813726 0.000658735 0.001054050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003484410 -0.004358146 -0.001315399</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026290191</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006637620</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">-748.128318073384</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128358650677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040577292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128306917416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000051733261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128304342373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002575043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128308023596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003681223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128308027782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128308054263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128308056634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128308056705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128308056714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128308056716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-748.128308057</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.444376684574e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.977192637972e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.369173559513e+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=198153359.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138608 IEndB=      138608 NGot=   939524096 MDV=   745310938</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310938 LenY=   745271293</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=  19701 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="198">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-18.803802 -18.779947 -18.723961 -14.000221 -9.965137 -9.958100 -9.941923 -9.939855 -9.936564 -9.907852 -9.903970 -9.897432 -9.895234 -9.892535 -9.892133 -9.892111 -0.982531 -0.953136 -0.905531 -0.832836 -0.772199 -0.719436 -0.687064 -0.671859 -0.659895 -0.625432 -0.602634 -0.575919 -0.553795 -0.538832 -0.519231 -0.494142 -0.473416 -0.447814 -0.432224 -0.425305 -0.416178 -0.403655 -0.389492 -0.384089 -0.376569 -0.372005 -0.365792 -0.361477 -0.352396 -0.346402 -0.344408 -0.330045 -0.323675 -0.311917 -0.308401 -0.306146 -0.304787 -0.298688 -0.291788 -0.277733 -0.253996 -0.210417 -0.200517 -0.194120 -0.173895 -0.028745 -0.018973 0.013447 0.058355 0.068826 0.076771 0.081908 0.089262 0.100884 0.102252 0.113015 0.115648 0.120875 0.125439 0.130511 0.139326 0.149457 0.152248 0.159180 0.159717 0.166118 0.171132 0.174723 0.179627 0.184217 0.189197 0.195537 0.196834 0.210006 0.225884 0.230742 0.240465 0.243916 0.259853 0.262401 0.273237 0.278250 0.286453 0.298665 0.299320 0.319675 0.322608 0.327544 0.338246 0.347816 0.353595 0.357332 0.365380 0.373871 0.374445 0.390987 0.394369 0.402483 0.408508 0.410674 0.415480 0.429507 0.434070 0.434867 0.452319 0.459027 0.485005 0.504559 0.511797 0.513797 0.523105 0.543587 0.559752 0.577021 0.588495 0.624216 0.640258 0.645360 0.667643 0.682316 0.695631 0.712997 0.720694 0.742887 0.761346 0.770041 0.798544 0.825879 0.851675 0.858575 0.878784 0.889294 0.910105 0.937675 0.946939 0.954343 0.958196 0.980320 0.983853 1.007030 1.023619 1.031670 1.052871 1.056163 1.076271 1.082926 1.094037 1.103350 1.108804 1.124128 1.129397 1.147005 1.165643 1.184873 1.189535 1.206477 1.254796 1.273618 1.334004 1.364200 1.384557 1.465574 1.499778 1.698609 1.756309 1.807538 22.294520 22.486062 22.527761 22.558020 22.586498 22.623219 22.629955 22.642991 22.659892 22.678662 22.719433 22.791652 31.503384 41.504761 41.535576 41.591139</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">29.117470 29.117019 29.117498 22.048970 15.955777 15.955842 15.961044 15.958702 15.959306 15.953957 15.954669 15.954709 15.956296 15.956489 15.954772 15.956743 2.508048 2.670739 2.367337 1.825531 1.592695 1.471320 1.651028 1.727338 1.593911 1.352391 1.662193 1.594284 1.536636 1.293522 1.591643 1.655597 1.677711 1.226207 1.293713 1.418739 1.300910 1.235500 1.193945 1.260003 1.493789 1.298696 1.215364 1.230754 1.262785 1.018971 1.692693 1.546984 1.575047 1.403327 1.493460 1.880940 1.240062 1.525114 1.953567 1.488645 2.008934 1.441673 1.990826 2.003394 1.873604 1.519537 1.713504 1.549067 1.295587 1.650308 1.259763 1.138817 1.173526 1.453517 1.438187 1.486245 1.239653 1.446696 1.322749 1.384651 1.500911 0.956543 1.473481 1.285035 1.453333 1.327094 1.655290 1.399860 1.444037 1.271468 1.636853 1.354745 1.381950 1.608899 1.291427 1.593545 1.400879 1.728622 1.483350 1.446170 1.375596 1.386542 1.481894 1.550199 1.688213 1.429904 1.454108 1.471392 1.720801 1.743541 1.547150 1.953868 2.186158 1.868535 1.690742 2.247736 1.765104 2.105833 2.333243 1.851607 2.131029 2.033062 1.979427 2.072369 1.929693 2.180225 2.308199 2.101831 1.984641 1.961528 1.944581 2.186346 2.117932 2.225004 2.526885 2.518543 2.526451 2.873284 2.460925 2.165257 2.273984 2.427728 2.402821 2.220555 2.594210 2.602827 2.420411 2.896422 2.841887 3.031560 3.062071 2.677620 2.854598 2.963253 2.745828 2.920871 2.823943 2.895719 2.839699 2.818526 2.838619 2.716361 2.834626 2.905025 2.827010 2.694467 2.678439 2.845626 2.725713 2.823898 2.721576 2.838794 2.726811 2.746247 2.749122 2.640416 2.626862 2.796170 2.872183 2.828113 2.907613 3.157867 3.608571 5.001918 5.096674 4.986567 57.407752 57.414846 57.414875 57.408687 57.408035 57.371183 57.398340 57.394847 57.382966 57.394931 57.398177 57.384437 80.071768 105.845990 105.844986 105.845630</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.444376684574D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2291.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Nov  7 00:05:18 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O N 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="35">-0.468548 -0.476328 -0.425930 -0.325209 -0.147901 -0.225740 -0.060711 0.549783 -0.745111 -0.702916 -0.691341 -0.619372 -0.378993 0.172645 -0.327054 0.126478 0.243139 0.210739 0.245515 0.212193 0.258970 0.200041 0.226722 0.210500 0.205140 0.233864 0.223034 0.218679 0.207701 0.235148 0.268940 0.346109 0.252504 0.368814 0.378495</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="56">-9.95810 -9.94192 -9.93985 -9.93656 -9.90785 -9.90397 -9.89743 -9.89523 -9.89253 -9.89213 -9.89211 -0.98253 -0.95314 -0.90553 -0.83284 -0.77220 -0.71944 -0.68706 -0.67186 -0.65989 -0.62543 -0.60263 -0.57592 -0.55380 -0.53883 -0.51923 -0.49414 -0.47342 -0.44781 -0.43222 -0.42530 -0.41618 -0.40366 -0.38949 -0.38409 -0.37657 -0.37201 -0.36579 -0.36148 -0.35240 -0.34640 -0.34441 -0.33005 -0.32368 -0.31192 -0.30840 -0.30615 -0.30479 -0.29869 -0.29179 -0.27773 -0.25400 -0.21042 -0.20052 -0.19412 -0.17389</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.02875 -0.01897 0.01345 0.05835 0.06883 0.07677 0.08191 0.08926 0.10088 0.10225 0.11301 0.11565 0.12088 0.12544 0.13051 0.13933 0.14946 0.15225 0.15918 0.15972 0.16612 0.17113 0.17472 0.17963 0.18422 0.18920 0.19554 0.19683 0.21001 0.22588 0.23074 0.24046 0.24392 0.25985 0.26240 0.27324 0.27825 0.28645 0.29866 0.29932 0.31967 0.32261 0.32754 0.33825 0.34782 0.35360 0.35733 0.36538 0.37387 0.37444 0.39099 0.39437 0.40248 0.40851 0.41067 0.41548 0.42951 0.43407 0.43487 0.45232 0.45903 0.48500 0.50456 0.51180 0.51380 0.52311 0.54359 0.55975 0.57702 0.58849 0.62422 0.64026 0.64536 0.66764 0.68232 0.69563 0.71300 0.72069 0.74289 0.76135 0.77004 0.79854 0.82588 0.85167 0.85857 0.87878 0.88929 0.91010 0.93767 0.94694 0.95434 0.95820 0.98032 0.98385 1.00703 1.02362 1.03167 1.05287 1.05616 1.07627 1.08293 1.09404 1.10335 1.10880 1.12413 1.12940 1.14700 1.16564 1.18487 1.18954 1.20648 1.25480 1.27362 1.33400 1.36420 1.38456 1.46557 1.49978 1.69861 1.75631 1.80754 22.29452 22.48606 22.52776 22.55802 22.58650 22.62322 22.62996 22.64299 22.65989 22.67866 22.71943 22.79165 31.50338 41.50476 41.53558 41.59114</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.13236 0.85941 0.94243 0.93514 1.07405 1.19385 1.16795 0.28297 0.44352 0.43079 1.13226 0.85954 0.93963 0.90251 1.16305 1.00347 1.29810 0.43210 0.24026 0.52353 1.13230 0.85945 0.94781 0.89989 1.02988 1.15838 1.26805 0.27690 0.36960 0.49167 1.15935 0.83105 0.82246 0.78353 0.92802 0.96495 1.15341 0.14870 0.16754 0.45228 1.17442 0.81407 0.73396 0.55503 0.78631 0.91591 0.86799 0.00592 0.17214 0.09100 1.17443 0.81395 0.73532 0.63479 0.87990 0.86591 0.80434 0.06820 0.14724 0.09859 1.17442 0.81419 0.73577 0.52875 0.85896 0.84795 0.85904 0.06777 0.13461 0.03507 1.17437 0.81397 0.75545 0.38445 0.88279 0.91053 0.80060 -0.14544 -0.30347 0.15482 1.17424 0.81430 0.72355 0.70364 0.93076 0.87608 0.90620 0.25737 0.16001 0.20194 1.17425 0.81429 0.72531 0.69287 0.88602 0.91662 0.90393 0.16529 0.21877 0.19587 1.17427 0.81432 0.72631 0.68128 0.91219 0.91465 0.87560 0.21126 0.21894 0.14355 1.17430 0.81406 0.74016 0.55682 0.88712 0.92667 0.83027 0.15910 0.24895 0.26606 1.17436 0.81405 0.74884 0.55788 0.90339 0.92578 0.78923 0.15626 0.11375 0.21325 1.17438 0.81400 0.76420 0.31644 0.84325 0.84617 0.86226 0.05089 -0.05008 0.19585 1.17434 0.81411 0.74892 0.53616 0.89304 0.93275 0.80306 0.04103 0.14888 0.22275 1.17439 0.81401 0.76964 0.33158 0.79432 0.92917 0.82717 0.01525 0.04055 0.17467 0.51696 0.23543 0.51769 0.30317 0.50186 0.23504 0.51775 0.25785 0.50940 0.24128 0.50956 0.28520 0.51122 0.25419 0.50980 0.27535 0.50947 0.29047 0.50946 0.25557 0.51246 0.26322 0.50925 0.27513 0.50928 0.28851 0.51298 0.26129 0.51194 0.22439 0.45986 0.17868 0.51141 0.24184 0.47989 0.15070 0.47371 0.14549</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O N 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="35">-0.462470 -0.494439 -0.433916 -0.411293 -0.116729 -0.222661 -0.056529 0.571925 -0.748095 -0.693227 -0.672379 -0.603519 -0.396791 0.182663 -0.315037 0.129248 0.247606 0.179145 0.263104 0.224402 0.249319 0.205236 0.234593 0.214847 0.200059 0.234969 0.224324 0.215621 0.202204 0.225731 0.263673 0.361458 0.246751 0.369411 0.380799</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">-1.43715391e+00 1.51150308e+00 8.12268411e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.6529 3.8419 2.0646</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6891</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.0684 -86.9676 -107.3258</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.0625 -1.7628 -0.9271</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.0522 7.1530 -13.2052 11.0625 -1.7628 -0.9271</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.0401 38.1808 -14.3715 25.7480 50.9488 -13.0723 12.7126 12.8095 -11.7297 10.3439</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5400.2222 -691.7849 -676.5018 108.9849 -164.4279 -15.0142 -37.0880 -197.7372 -42.4132 -995.9537 -1060.1416 -249.8853 10.3888 -68.5976 -21.8124</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-748.1283081</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.936E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.51E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.4996384,5.3181031,-9.8177414,8.2246856,-1.3105933,-0.6892544</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H19N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4371539 1.5115031 0.8122684</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.97943117"
                        y3="-0.46570419"
                        z3="-1.98729842">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013084 0.000000417 0.000038695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000027458 0.000012860 -0.000009309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000049796 -0.000019245 0.000025614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000022291 -0.000060399 -0.000023674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003440 0.000053463 0.000046993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000070273 -0.000055704 -0.000035255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000978 -0.000025559 -0.000069237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000074007 -0.000019067 -0.000028825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000021505 -0.000026159 -0.000005307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000044720 -0.000034190 -0.000035501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000052318 -0.000029240 0.000021860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000013663 0.000015154 0.000003389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000008390 -0.000012062 -0.000018164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000011428 -0.000005093 0.000011831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000013982 0.000010867 0.000008827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000051756 0.000003304 -0.000014319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000014247 -0.000020392 -0.000009294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000034094 0.000054793 0.000011541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000014834 0.000021233 0.000017669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000022471 0.000042097 -0.000003322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004980 0.000008339 0.000001814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001527 0.000013808 -0.000002704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005213 0.000008267 -0.000022862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000397 0.000000363 0.000009108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000013588 -0.000006229 0.000004449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006895 0.000007870 0.000013570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000316 0.000008184 0.000005404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000021254 0.000014211 0.000010145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000010449 0.000006891 -0.000012249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003960 0.000005858 -0.000000693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000194 0.000009481 0.000006846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000025164 -0.000023171 0.000037034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003683 0.000003210 0.000004446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000007216 0.000015149 0.000009801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001148 0.000020691 0.000001682</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.06599051"
                        y3="1.5582765"
                        z3="0.80873801"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.58291149"
                        y3="-1.06951583"
                        z3="1.17802867"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.97750527"
                        y3="0.23386004"
                        z3="-0.47759983"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.65897131"
                        y3="0.45036342"
                        z3="0.18652807"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.54980245"
                        y3="0.46158385"
                        z3="-0.94981897"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.88012419"
                        y3="-0.82124598"
                        z3="0.07358566"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.81936838"
                        y3="0.06347524"
                        z3="-0.42290716"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.59592495"
                        y3="1.72557375"
                        z3="1.04844788"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.07221747"
                        y3="-1.00370109"
                        z3="-0.8880294"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.36436452"
                        y3="-0.54024934"
                        z3="1.51981071"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.78112934"
                        y3="1.05115797"
                        z3="-0.09092521"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.14053496"
                        y3="-1.30202229"
                        z3="-0.22283773"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.02510294"
                        y3="0.66717037"
                        z3="0.44190685"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.39079187"
                        y3="-1.6842501"
                        z3="0.30991952"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.33853444"
                        y3="-0.70037886"
                        z3="0.65221957"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.46064111"
                        y3="-0.43777269"
                        z3="0.81710478"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.49992824"
                        y3="1.49963183"
                        z3="-1.35727395"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.48474906"
                        y3="1.11618932"
                        z3="-0.63852993"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.28870773"
                        y3="-1.75838237"
                        z3="0.08052006"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.58578885"
                        y3="1.85645098"
                        z3="1.47634278"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.82225361"
                        y3="2.62143426"
                        z3="0.43685329"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.32015056"
                        y3="1.68600563"
                        z3="1.88086988"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.73358763"
                        y3="-1.81753696"
                        z3="-0.54129385"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.67985384"
                        y3="-0.07887629"
                        z3="-0.94260844"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.72136297"
                        y3="-1.24579905"
                        z3="-1.90648499"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.5126437"
                        y3="-0.42620869"
                        z3="2.21454787"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.99063014"
                        y3="-1.37334487"
                        z3="1.8895577"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.96995398"
                        y3="0.38572544"
                        z3="1.55749258"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.5593946"
                        y3="2.11328798"
                        z3="-0.26575901"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.41454967"
                        y3="-2.06014276"
                        z3="-0.53160795"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.9929385"
                        y3="-0.4125828"
                        z3="-1.8918896"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.65357008"
                        y3="-2.73617811"
                        z3="0.45674248"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.84174788"
                        y3="2.49365774"
                        z3="0.58959036"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.11660307"
                        y3="-0.24655003"
                        z3="1.33525675"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.1332999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H19NO3/c1-7(2)13-8(3)12(16)9-4-5-10(14)11(15)6-9/h4-8,12-16H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,13,15,12,7,5,8,16,14,6,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:35OOONCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s5;s7;s7;s8;s8;s2s12;s13;s3s14s15;s5;s6;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;s15;s2;s3;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000203060</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H19NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.97943"
                        y3="-0.4657"
                        z3="-1.9873"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.06599"
                        y3="1.55828"
                        z3="0.80874"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.58291"
                        y3="-1.06952"
                        z3="1.17803"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.97751"
                        y3="0.23386"
                        z3="-0.4776"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.65897"
                        y3="0.45036"
                        z3="0.18653"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.5498"
                        y3="0.46158"
                        z3="-0.94982"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.88012"
                        y3="-0.82125"
                        z3="0.07359"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.81937"
                        y3="0.06348"
                        z3="-0.42291"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.59593"
                        y3="1.72557"
                        z3="1.04845"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.07222"
                        y3="-1.0037"
                        z3="-0.88803"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.36437"
                        y3="-0.54025"
                        z3="1.51981"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.78113"
                        y3="1.05116"
                        z3="-0.09093"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.14054"
                        y3="-1.30202"
                        z3="-0.22284"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.0251"
                        y3="0.66717"
                        z3="0.44191"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.39079"
                        y3="-1.68425"
                        z3="0.30992"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.33853"
                        y3="-0.70038"
                        z3="0.65222"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.46064"
                        y3="-0.43777"
                        z3="0.81711"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.49993"
                        y3="1.49963"
                        z3="-1.35727"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.48475"
                        y3="1.11619"
                        z3="-0.63853"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.28871"
                        y3="-1.75838"
                        z3="0.08052"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.58579"
                        y3="1.85645"
                        z3="1.47634"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.82225"
                        y3="2.62143"
                        z3="0.43685"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.32015"
                        y3="1.68601"
                        z3="1.88087"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.73359"
                        y3="-1.81754"
                        z3="-0.54129"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.67985"
                        y3="-0.07888"
                        z3="-0.94261"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.72136"
                        y3="-1.2458"
                        z3="-1.90649"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.51264"
                        y3="-0.42621"
                        z3="2.21455"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.99063"
                        y3="-1.37335"
                        z3="1.88956"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.96995"
                        y3="0.38573"
                        z3="1.55749"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.5594"
                        y3="2.11329"
                        z3="-0.26576"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.41455"
                        y3="-2.06014"
                        z3="-0.53161"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.99294"
                        y3="-0.41258"
                        z3="-1.89189"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.65357"
                        y3="-2.73618"
                        z3="0.45674"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.84175"
                        y3="2.49366"
                        z3="0.58959"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.1166"
                        y3="-0.24655"
                        z3="1.33526"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <formula concise="C 12 H 19 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.1332999999999</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/C12H19NO3/c1-7(2)13-8(3)12(16)9-4-5-10(14)11(15)6-9/h4-8,12-16H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,13,15,12,7,5,8,16,14,6,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:35OOONCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s5;s7;s7;s8;s8;s2s12;s13;s3s14s15;s5;s6;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;s15;s2;s3;/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-18744.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=000203060-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">000203060</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 14 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="35">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 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="35">0 0 0 2 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="35">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">0.000226 0.000061 0.064341 0.020783</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.744031e-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">1115.4531226718</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">460</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-0.979431"
                                 y3="-0.465704"
                                 z3="-1.987298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.065991"
                                 y3="1.558276"
                                 z3="0.808738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.582911"
                                 y3="-1.069516"
                                 z3="1.178029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.977505"
                                 y3="0.23386"
                                 z3="-0.4776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.658971"
                                 y3="0.450363"
                                 z3="0.186528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.549802"
                                 y3="0.461584"
                                 z3="-0.949819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.880124"
                                 y3="-0.821246"
                                 z3="0.073586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.819368"
                                 y3="0.063475"
                                 z3="-0.422907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.595925"
                                 y3="1.725574"
                                 z3="1.048448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.072217"
                                 y3="-1.003701"
                                 z3="-0.888029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.364365"
                                 y3="-0.540249"
                                 z3="1.519811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.781129"
                                 y3="1.051158"
                                 z3="-0.090925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.140535"
                                 y3="-1.302022"
                                 z3="-0.222838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.025103"
                                 y3="0.66717"
                                 z3="0.441907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.390792"
                                 y3="-1.68425"
                                 z3="0.30992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.338534"
                                 y3="-0.700379"
                                 z3="0.65222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.460641"
                                 y3="-0.437773"
                                 z3="0.817105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.499928"
                                 y3="1.499632"
                                 z3="-1.357274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.484749"
                                 y3="1.116189"
                                 z3="-0.63853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.288708"
                                 y3="-1.758382"
                                 z3="0.08052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.585789"
                                 y3="1.856451"
                                 z3="1.476343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.822254"
                                 y3="2.621434"
                                 z3="0.436853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.320151"
                                 y3="1.686006"
                                 z3="1.88087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.733588"
                                 y3="-1.817537"
                                 z3="-0.541294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.679854"
                                 y3="-0.078876"
                                 z3="-0.942608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.721363"
                                 y3="-1.245799"
                                 z3="-1.906485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.512644"
                                 y3="-0.426209"
                                 z3="2.214548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.99063"
                                 y3="-1.373345"
                                 z3="1.889558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.969954"
                                 y3="0.385725"
                                 z3="1.557493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.559395"
                                 y3="2.113288"
                                 z3="-0.265759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.41455"
                                 y3="-2.060143"
                                 z3="-0.531608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.992939"
                                 y3="-0.412583"
                                 z3="-1.89189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.65357"
                                 y3="-2.736178"
                                 z3="0.456742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.841748"
                                 y3="2.493658"
                                 z3="0.58959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.116603"
                                 y3="-0.24655"
                                 z3="1.335257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 19 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1332999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO3/c1-7(2)13-8(3)12(16)9-4-5-10(14)11(15)6-9/h4-8,12-16H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,13,15,12,7,5,8,16,14,6,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:35OOONCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s5;s7;s7;s8;s8;s2s12;s13;s3s14s15;s5;s6;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 6.113149 0.000000 6.428338 2.703493 0.000000 2.600169 7.281454 7.848553 0.000000 2.454888 5.864282 6.500323 1.492137 0.000000 1.456299 5.059723 5.763397 2.483665 1.587976 0.000000 3.575986 8.327263 8.538407 1.493913 2.561887 3.712688 0.000000 2.441931 3.780468 4.243927 3.801088 2.581329 1.520116 4.807750 0.000000 3.794406 5.669457 6.782871 2.542203 1.540469 2.585559 3.557276 3.280411 0.000000 4.271853 9.641037 9.873926 2.467352 3.862541 4.754273 1.542426 6.005496 4.825297 0.000000 4.874746 8.716670 8.969431 2.551916 3.174604 4.653346 1.550811 5.568638 3.608379 2.552163 0.000000 3.676655 2.507420 3.735972 4.843768 3.503173 2.553142 5.965128 1.417996 3.627327 7.199040 6.549362 0.000000 2.882187 4.219449 3.723767 4.402510 3.328013 2.548734 5.052329 1.416954 4.274426 6.255379 5.824178 2.442380 0.000000 4.818790 1.418479 2.446369 6.088066 4.696038 3.841759 7.073415 2.444917 4.779332 8.374194 7.564653 1.406708 2.805566 0.000000 4.256814 3.683624 2.436575 5.754819 4.579561 3.852095 6.334431 2.461900 5.297758 7.589119 6.957350 2.831046 1.411762 2.439046 0.000000 5.066256 2.378069 1.400433 6.483953 5.149382 4.363009 7.242821 2.843513 5.512815 8.555998 7.753258 2.458792 2.441086 1.418683 1.408327 0.000000 2.845526 5.876048 6.087190 2.104336 1.107135 2.181855 2.560033 2.643354 2.179883 4.033762 2.989299 3.681101 2.931642 4.635037 4.079764 4.809182 0.000000 2.118820 5.053975 6.234062 2.917943 2.197196 1.116266 4.342759 2.162436 2.653254 5.233803 5.231884 2.647261 3.439088 4.044241 4.612256 4.859208 3.066665 0.000000 3.255484 7.700890 8.553615 1.030388 2.111282 3.023131 2.101686 4.436228 2.604784 2.660120 2.859361 5.294674 5.235819 6.614162 6.577537 7.177963 2.937803 3.093991 0.000000 3.358519 8.100748 7.977559 2.092217 2.746968 3.673071 1.108172 4.522045 3.992537 2.165303 2.170817 5.798806 4.463013 6.773338 5.684614 6.735469 2.372424 4.523185 2.969617 0.000000 4.188576 4.708892 5.946910 3.488696 2.189161 2.798787 4.471066 2.965869 1.104807 5.822264 4.474785 2.950784 3.980372 3.939922 4.770444 4.755720 2.542327 2.857285 3.663966 4.724522 0.000000 4.014633 5.995001 7.429576 2.805591 2.191546 2.864777 4.027262 3.776309 1.108079 5.045709 4.198972 3.965941 4.960526 5.226475 6.025345 6.141218 3.103885 2.495171 2.487187 4.632521 1.787340 0.000000 4.624944 6.476773 7.465866 2.846616 2.198810 3.556142 3.462095 4.218599 1.104081 4.740801 3.043910 4.594726 5.032916 5.628533 6.001624 6.262997 2.526023 3.719345 2.833435 4.005393 1.789051 1.791120 0.000000 5.149795 10.452294 10.485502 3.436318 4.719703 5.677405 2.192260 6.818611 5.674608 1.104521 2.784671 8.056253 6.900778 9.157244 8.169938 9.218238 4.691170 6.249850 3.697767 2.523408 6.638440 5.996646 5.458319 0.000000 4.830630 10.036383 10.526292 2.759842 4.209815 5.158448 2.196086 6.521521 4.888642 1.107927 2.829644 7.593985 6.966481 8.845888 8.323544 9.179383 4.585538 5.430955 2.517763 3.095983 5.962073 4.906696 4.730163 1.785184 0.000000 3.823236 9.615241 9.803816 2.696691 4.078715 4.607851 2.192854 5.883443 5.227719 1.104066 3.516355 7.131246 6.099154 8.317580 7.462402 8.473865 4.324715 5.065524 2.952272 2.502685 6.178224 5.371365 5.357738 1.793106 1.791500 0.000000 4.906550 7.959283 8.186955 2.823070 2.883981 4.424910 2.207898 5.095320 3.108661 3.520192 1.105031 5.960021 5.325408 6.861477 6.329363 7.032402 2.482679 5.054031 3.243428 2.525650 3.784437 3.912256 2.448435 3.803032 3.845136 4.372144 0.000000 5.651862 9.580447 9.604753 3.498459 4.162472 5.581217 2.199043 6.416231 4.672771 2.803263 1.105880 7.460379 6.485252 8.397105 7.554953 8.447417 3.806084 6.241980 3.854437 2.513446 5.477678 5.301624 4.060931 2.580375 3.189333 3.807718 1.785253 0.000000 5.405067 9.142418 9.670520 2.852108 3.584178 5.082333 2.201474 6.127159 3.665841 2.814523 1.107062 6.981204 6.584538 8.077418 7.747375 8.427937 3.679891 5.451402 2.749896 3.099231 4.624989 4.020229 2.969303 3.137261 2.640136 3.837032 1.792961 1.790258 0.000000 4.007560 2.783093 4.621300 4.915342 3.650721 2.764919 6.189912 2.184964 3.439986 7.353987 6.732047 1.099024 3.441167 2.177234 3.929876 3.453222 4.098917 2.410143 5.155245 6.214004 2.775374 3.491049 4.454376 8.289445 7.594105 7.309129 6.190844 7.726890 6.995793 0.000000 2.569913 5.312486 4.612964 4.095290 3.334344 2.732029 4.510582 2.164589 4.568396 5.598903 5.418157 3.426650 1.094139 3.898840 2.180596 3.435126 2.822668 3.766961 5.030413 3.765618 4.513563 5.278103 5.228028 6.152930 6.421534 5.378759 5.063000 5.962358 6.272121 4.335767 0.000000 1.019374 6.920138 7.286821 1.840509 2.275089 1.932436 2.755280 3.208366 3.657174 3.292280 4.156881 4.430531 3.659986 5.638548 5.067761 5.914383 2.760911 2.484243 2.476601 2.716725 4.298090 3.828503 4.329534 4.217874 3.821759 2.852851 4.378644 4.920220 4.625814 4.652247 3.218823 0.000000 4.932249 4.534443 2.649599 6.434526 5.368898 4.739798 6.819306 3.460655 6.189956 8.031044 7.429915 3.924921 2.192694 3.423600 1.094149 2.156818 4.726443 5.583663 7.329346 6.033929 5.711854 6.981218 6.806009 8.496140 8.858069 7.886426 6.815279 7.895826 8.311200 5.023599 2.539108 5.701334 0.000000 6.216264 0.986534 3.686705 7.262768 5.881787 5.077875 8.419154 4.008207 5.510789 9.688842 8.798306 2.605774 4.729036 2.006185 4.431524 3.234041 6.063034 4.860917 7.555346 8.317596 4.560203 5.667502 6.347338 10.561835 9.981306 9.671649 8.077945 9.729056 9.111877 2.466868 5.808604 6.974780 5.364755 0.000000 6.946152 2.153696 0.993389 8.308539 6.907508 6.150705 9.102922 4.653331 7.002111 10.456019 9.487311 3.852717 4.398954 2.450986 3.247821 1.958068 6.600393 6.468717 8.929510 8.631874 6.079457 7.561759 7.703102 11.122773 11.035410 10.406391 8.675790 10.184944 10.108798 4.559146 5.374347 7.809458 3.610619 3.112879 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H19NO3</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="-1.025924"
                                 y3="-0.932833"
                                 z3="-1.803429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.336157"
                                 y3="1.452914"
                                 z3="-0.092615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.762642"
                                 y3="-0.986571"
                                 z3="0.991772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.847307"
                                 y3="0.309774"
                                 z3="-0.425253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.466304"
                                 y3="0.615683"
                                 z3="0.049848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.463434"
                                 y3="0.221584"
                                 z3="-1.116602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.744754"
                                 y3="-0.476087"
                                 z3="0.474073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.927489"
                                 y3="-0.102564"
                                 z3="-0.596012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.268205"
                                 y3="2.077446"
                                 z3="0.493751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.02489"
                                 y3="-0.843999"
                                 z3="-0.303727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.084813"
                                 y3="0.242677"
                                 z3="1.805521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.959358"
                                 y3="0.869144"
                                 z3="-0.637771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.202126"
                                 y3="-1.371529"
                                 z3="-0.028509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.226892"
                                 y3="0.568937"
                                 z3="-0.106676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.475985"
                                 y3="-1.670516"
                                 z3="0.501549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.49465"
                                 y3="-0.698497"
                                 z3="0.471751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.253603"
                                 y3="-0.064788"
                                 z3="0.896882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.402417"
                                 y3="1.092149"
                                 z3="-1.812622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.325795"
                                 y3="1.141558"
                                 z3="-0.800597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.198754"
                                 y3="-1.410453"
                                 z3="0.712586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.219025"
                                 y3="2.255089"
                                 z3="0.79084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.506718"
                                 y3="2.772717"
                                 z3="-0.335433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.916447"
                                 y3="2.330029"
                                 z3="1.351061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.689433"
                                 y3="-1.475177"
                                 z3="0.312684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.591839"
                                 y3="0.066021"
                                 z3="-0.582898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.777653"
                                 y3="-1.39308"
                                 z3="-1.229116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.170252"
                                 y3="0.492168"
                                 z3="2.373348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.713261"
                                 y3="-0.402722"
                                 z3="2.446991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.641453"
                                 y3="1.180223"
                                 z3="1.613835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.771964"
                                 y3="1.848692"
                                 z3="-1.099531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.41746"
                                 y3="-2.133782"
                                 z3="-0.048774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.023388"
                                 y3="-0.783786"
                                 z3="-1.655196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.70219"
                                 y3="-2.651257"
                                 z3="0.930664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.136496"
                                 y3="2.298821"
                                 z3="-0.559335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.345462"
                                 y3="-0.192595"
                                 z3="0.862375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 19 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1332999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO3/c1-7(2)13-8(3)12(16)9-4-5-10(14)11(15)6-9/h4-8,12-16H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,9,13,15,12,7,5,8,16,14,6,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:35OOONCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s5;s7;s7;s8;s8;s2s12;s13;s3s14s15;s5;s6;s4;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1633296 0.2163259 0.2089727</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= 9045 NPrTT= 45543 LenC2= 8064 LenP2D= 26319.</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= 198 RedAO= T EigKep= 4.98D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 192 192 192 193 193 MxSgAt= 35 MxSgA2= 35.</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">-747.778553257358</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-747.859517301888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080964044530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.091228251819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.231710949931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.115180487826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023952236007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.126762004964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011581517138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128135230171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001373225207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128183784065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048553894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128192159085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008375020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128193753287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001594202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128302198189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108444902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128302536722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000338533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128302509893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000026829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128302603668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128302608035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128302608281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128302608290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.128302608288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-748.128302608</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.444377095645e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.977192833260e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.369173698416e+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=198153691.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138940 IEndB=      138940 NGot=   939524096 MDV=   745310606</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310606 LenY=   745270961</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=  19701 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523544 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=198025019.</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= 19701 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 8.36D-15 1.00D-09 XBig12= 3.06D+02 9.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 8.36D-15 1.00D-09 XBig12= 9.62D+01 2.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 8.36D-15 1.00D-09 XBig12= 3.33D-01 6.24D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 8.36D-15 1.00D-09 XBig12= 2.64D-04 1.40D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 8.36D-15 1.00D-09 XBig12= 2.28D-08 2.61D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 8.36D-15 1.00D-09 XBig12= 1.59D-12 1.62D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.36D-15 1.00D-09 XBig12= 1.03D-15 3.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 484 with 108 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 151.07 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">203.812 6.466 141.602 11.321 -10.364 107.803</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">324.598 15.847 271.453 38.647 -34.859 182.710</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">PT2162S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Nov  7 00:14:40 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.80381 -18.77994 -18.72397 -14.00023 -9.96512 -9.95809 -9.94192 -9.93985 -9.93657 -9.90784 -9.90397 -9.89743 -9.89524 -9.89253 -9.89213 -9.89211 -0.98253 -0.95313 -0.90553 -0.83284 -0.77219 -0.71944 -0.68706 -0.67186 -0.65990 -0.62543 -0.60263 -0.57592 -0.55380 -0.53883 -0.51923 -0.49414 -0.47342 -0.44781 -0.43222 -0.42530 -0.41618 -0.40365 -0.38949 -0.38409 -0.37657 -0.37200 -0.36579 -0.36148 -0.35240 -0.34640 -0.34441 -0.33005 -0.32367 -0.31192 -0.30840 -0.30615 -0.30479 -0.29869 -0.29178 -0.27773 -0.25400 -0.21041 -0.20052 -0.19412 -0.17389</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.02874 -0.01897 0.01344 0.05835 0.06883 0.07676 0.08191 0.08926 0.10088 0.10225 0.11301 0.11564 0.12087 0.12544 0.13051 0.13932 0.14945 0.15225 0.15917 0.15972 0.16612 0.17113 0.17472 0.17964 0.18422 0.18920 0.19554 0.19683 0.21000 0.22588 0.23074 0.24045 0.24391 0.25985 0.26239 0.27325 0.27825 0.28646 0.29867 0.29932 0.31968 0.32260 0.32755 0.33823 0.34783 0.35365 0.35734 0.36539 0.37387 0.37445 0.39099 0.39436 0.40248 0.40852 0.41071 0.41550 0.42952 0.43412 0.43491 0.45229 0.45904 0.48499 0.50456 0.51182 0.51374 0.52304 0.54360 0.55973 0.57703 0.58850 0.62419 0.64029 0.64538 0.66766 0.68237 0.69561 0.71302 0.72064 0.74288 0.76134 0.77002 0.79853 0.82587 0.85166 0.85857 0.87878 0.88929 0.91010 0.93767 0.94693 0.95434 0.95820 0.98032 0.98386 1.00702 1.02362 1.03167 1.05285 1.05617 1.07627 1.08292 1.09404 1.10335 1.10881 1.12413 1.12940 1.14700 1.16563 1.18487 1.18954 1.20647 1.25479 1.27361 1.33401 1.36422 1.38455 1.46559 1.49979 1.69862 1.75632 1.80752 22.29453 22.48606 22.52776 22.55802 22.58651 22.62322 22.62995 22.64300 22.65989 22.67866 22.71944 22.79166 31.50337 41.50476 41.53558 41.59113</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O N 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="35">-0.462437 -0.494424 -0.433941 -0.411278 -0.116959 -0.222575 -0.056493 0.571977 -0.748176 -0.693152 -0.672402 -0.603531 -0.396835 0.182524 -0.314917 0.129258 0.247719 0.179069 0.263110 0.224429 0.249358 0.205269 0.234619 0.214827 0.200022 0.234945 0.224330 0.215624 0.202209 0.225701 0.263710 0.361483 0.246731 0.369415 0.380793</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.100954 -0.125009 -0.053148 -0.148169 0.130760 -0.043506 0.167935 0.571977 -0.058930 -0.043358 -0.030239 -0.377831 -0.133125 0.182524 -0.068185 0.129258</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">-1.28806724e+00 1.77824769e+00 4.35051571e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.03811974e+02 6.46633685e+00 1.41602371e+02 1.13210391e+01 -1.03635346e+01 1.07802514e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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