<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000265981</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.88343"
                        y3="-0.1613"
                        z3="1.3931"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.27614"
                        y3="0.0680"
                        z3="-0.29276"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.12878"
                        y3="0.13279"
                        z3="0.25101"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.14814"
                        y3="-0.93689"
                        z3="0.40262"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.2989"
                        y3="1.02339"
                        z3="0.66113"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.0267"
                        y3="1.37083"
                        z3="-0.16384"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.17125"
                        y3="-1.54768"
                        z3="-0.57403"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.48824"
                        y3="0.61624"
                        z3="-0.22165"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.92434"
                        y3="1.19033"
                        z3="-0.54821"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.79175"
                        y3="-1.25396"
                        z3="0.08092"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.07501"
                        y3="-0.48181"
                        z3="-1.21817"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.38906"
                        y3="1.22817"
                        z3="-0.09495"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.25554"
                        y3="-1.21745"
                        z3="0.53632"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.0512"
                        y3="-0.14995"
                        z3="-0.22681"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.13353"
                        y3="0.41094"
                        z3="1.33626"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.5985"
                        y3="-1.70205"
                        z3="0.9865"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.55658"
                        y3="1.76145"
                        z3="1.43739"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.43634"
                        y3="2.16475"
                        z3="0.32855"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.26905"
                        y3="1.71858"
                        z3="-1.18664"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.64092"
                        y3="-2.11394"
                        z3="-1.36165"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.79038"
                        y3="-2.27183"
                        z3="-0.01056"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.29683"
                        y3="0.23809"
                        z3="0.4348"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.89792"
                        y3="1.4889"
                        z3="-0.75749"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.86331"
                        y3="0.95569"
                        z3="-1.62927"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.47079"
                        y3="2.19104"
                        z3="-0.42855"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.23986"
                        y3="-2.02027"
                        z3="0.65789"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.72902"
                        y3="-1.56443"
                        z3="-0.98069"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.53722"
                        y3="-0.02278"
                        z3="-2.07205"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.97569"
                        y3="-0.96256"
                        z3="-1.64111"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.94562"
                        y3="1.97236"
                        z3="-0.69487"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.44992"
                        y3="1.57426"
                        z3="0.95482"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.3069"
                        y3="-1.01761"
                        z3="1.62406"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.71757"
                        y3="-2.21119"
                        z3="0.38615"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.08962"
                        y3="-0.10944"
                        z3="0.15006"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.12187"
                        y3="-0.42965"
                        z3="-1.29568"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
               </bondArray>
               <formula concise="C12H21NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.13449999999995</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/C12H21NO/c1-2-5-10(6-3-1)13-9-11-7-4-8-12(13)14-11/h10-12H,1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,11,9,10,8,7,6,3,5,4,2,1/E:(2,3)(5,6)/rA:35ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s2s5;s4;s5;s3;s3;s7s8;s9;s10;s12s13;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/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-32443.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=000265981.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">000265981</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 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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 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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">4 5 3 4 6 9 10 15 7 16 6 8 17 18 19 11 20 21 11 22 23 12 24 25 13 26 27 28 29 14 30 31 14 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4571 1.4532 1.5079 1.5012 1.5091 1.546 1.5465 1.1203 1.5407 1.1084 1.5556 1.5361 1.1017 1.1051 1.1071 1.5388 1.1055 1.1069 1.5393 1.108 1.103 1.5337 1.1079 1.1052 1.5334 1.1067 1.1079 1.1086 1.1051 1.5346 1.1061 1.107 1.5346 1.1071 1.1061 1.1054 1.1071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">4 3 3 4 2 2 2 9 9 10 1 1 1 2 2 7 1 1 1 6 6 8 2 2 2 5 5 18 4 4 4 11 11 20 5 5 5 11 11 22 3 3 3 12 12 24 3 3 3 13 13 26 7 7 7 8 8 28 9 9 9 14 14 30 10 10 10 14 14 32 12 12 12 13 13 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">5 4 6 6 9 10 15 10 15 15 2 7 16 7 16 16 6 8 17 8 17 17 5 18 19 18 19 19 11 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 8 28 29 28 29 29 14 30 31 30 31 31 14 32 33 32 33 33 13 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">103.6391 113.7609 113.2972 104.4431 108.8101 108.7379 111.3426 109.6299 109.1934 109.1081 104.5771 107.8675 105.0469 110.9447 114.712 112.9271 102.4378 107.1418 104.9582 112.8075 114.5406 113.6664 105.0252 113.1157 107.525 111.165 112.3993 107.6315 112.382 109.6405 107.9454 109.7732 109.7395 107.2108 110.6871 108.3605 110.9205 109.6331 110.4626 106.6659 110.8271 109.3426 110.6242 110.2554 109.7294 105.9501 110.8067 110.4749 109.4156 109.7368 110.2014 106.0995 112.382 108.9242 109.7287 109.4803 109.8333 106.3037 111.3773 109.6849 109.9053 109.9062 109.786 106.041 111.3344 109.8994 109.6951 109.8135 109.9288 106.0314 110.9924 110.0665 109.7169 110.0599 109.7222 106.1674</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="123">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">5 5 5 4 4 4 4 4 4 6 6 6 3 3 3 6 6 6 3 3 3 4 4 4 2 2 2 10 10 10 15 15 15 2 2 2 9 9 9 15 15 15 1 1 1 2 2 2 16 16 16 1 1 1 8 8 8 17 17 17 1 1 1 6 6 6 17 17 17 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">4 4 4 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">2 7 16 6 8 17 9 10 15 9 10 15 1 7 16 1 7 16 5 18 19 5 18 19 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 11 20 21 11 20 21 11 20 21 2 18 19 2 18 19 2 18 19 11 22 23 11 22 23 11 22 23 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 14 30 31 14 30 31 14 30 31 14 32 33 14 32 33 14 32 33 13 34 35 13 34 35 13 34 35 12 34 35 12 34 35 12 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">-44.3744 73.7836 -165.5197 42.0131 -76.8969 161.9578 -179.639 -60.2783 59.965 61.2646 -179.3747 -59.1315 -96.5314 147.4292 17.9857 27.4981 -88.5413 142.0152 122.5918 1.1892 -117.5065 -1.735 -123.1376 118.1666 176.2081 54.4657 -61.8486 57.4054 -64.337 179.3487 -62.0778 176.1799 59.8656 -176.3281 61.8347 -54.6179 -57.4808 -179.318 64.2294 62.0547 -59.7825 -176.2352 -55.5892 -177.9619 65.5627 58.3981 -63.9746 179.5499 -171.2165 66.4108 -50.0646 -24.4161 98.2549 -141.0223 90.4292 -146.8999 -26.177 -137.4496 -14.7786 105.9443 60.7862 -59.4616 -176.2292 -51.1896 -171.4374 71.7951 176.2599 56.0121 -60.7555 39.4835 -82.013 161.9963 161.7811 40.2847 -75.7061 -80.6345 157.869 41.8783 -41.6643 79.5141 -164.118 77.8205 -161.0011 -44.6331 -164.9141 -43.7357 72.6323 -56.7313 -178.6266 65.1632 64.4742 -57.4211 -173.6313 -179.1967 58.908 -57.3022 56.8578 -65.0386 178.7603 179.1265 57.2301 -58.9711 -64.3901 173.7135 57.5123 55.2189 177.3119 -66.2126 176.9859 -60.921 55.5545 -66.7447 55.3484 171.8239 -55.2814 -177.3782 66.147 66.6649 -55.432 -171.9067 -177.0482 60.855 -55.6198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">210</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= 8001 NPrTT= 39697 LenC2= 7545 LenP2D= 25445.</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= 182 RedAO= T EigKep= 1.44D-03 NBF= 182</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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 8 out of a maximum of 210</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">0.00291 0.00424 0.00471 0.00491 0.00583 0.00725 0.00939 0.01399 0.01809 0.01923 0.02211 0.03182 0.03652 0.03675 0.03858 0.03890 0.03985 0.04127 0.04264 0.04440 0.04721 0.04794 0.04815 0.04869 0.04916 0.05161 0.05297 0.05481 0.05495 0.05560 0.05736 0.05913 0.06016 0.06684 0.07628 0.07704 0.07793 0.07891 0.07941 0.07966 0.08031 0.08078 0.08105 0.08128 0.08181 0.08496 0.08570 0.08714 0.09085 0.09383 0.10070 0.11946 0.12006 0.12168 0.13802 0.15078 0.16000 0.16842 0.17786 0.18431 0.20773 0.21535 0.24812 0.26164 0.26716 0.27158 0.27236 0.27785 0.28057 0.28267 0.28562 0.28809 0.29312 0.29657 0.31030 0.31602 0.31701 0.32690 0.32764 0.32820 0.32851 0.32852 0.32895 0.32900 0.32915 0.32915 0.32926 0.33013 0.33031 0.33042 0.33069 0.33105 0.33137 0.33323 0.33404 0.33531 0.33926 0.34626 0.38013</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.20893827D-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">0.00134794 0.00000093</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000154 0.00000142</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="236">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="236">2.83112 2.81610 2.82557 2.81657 2.84318 2.93104 2.92935 2.12198 2.91932 2.08019 2.93854 2.91902 2.08268 2.09772 2.08972 2.92969 2.09062 2.09312 2.93291 2.09169 2.09362 2.92345 2.09637 2.09051 2.92488 2.09056 2.09555 2.09095 2.08989 2.92112 2.09238 2.09756 2.92089 2.09755 2.09216 2.09253 2.09702 1.74893 2.04997 2.00547 1.84007 1.91461 1.93674 1.93308 1.90146 1.88461 1.89223 1.84573 1.87684 1.85597 1.94712 1.96588 1.96356 1.77850 1.90007 1.86179 1.98780 1.96479 1.95669 1.82062 1.93337 1.95221 1.90436 1.95718 1.89537 1.91787 1.91324 1.88670 1.92395 1.93476 1.88665 1.92729 1.87962 1.92385 1.92480 1.93010 1.87689 1.95381 1.88144 1.92769 1.91832 1.91290 1.86747 1.95130 1.93548 1.88399 1.90404 1.91952 1.86763 1.93985 1.88675 1.92856 1.90968 1.92596 1.87124 1.94269 1.91377 1.90999 1.92716 1.90591 1.86253 1.94515 1.90799 1.91310 1.90515 1.92742 1.86312 1.93037 1.92663 1.90598 1.92616 1.90650 1.86693 -0.75459 1.32781 -2.84833 0.80123 -1.30408 2.86431 -3.09958 -0.99765 1.10492 1.00416 3.10609 -1.07452 -1.86840 2.37939 0.15169 0.39130 -1.64410 2.41138 2.39945 0.35270 -1.76450 0.11388 -1.93286 2.23311 3.11062 0.99884 -1.03580 0.98741 -1.12437 3.12417 -1.06429 3.10711 1.07247 -3.09536 1.05866 -0.98195 -0.98565 -3.11481 1.12776 1.06122 -1.06795 -3.10856 -1.11729 3.04894 0.99625 0.89910 -1.21785 3.01264 3.12805 1.01110 -1.04159 -0.57619 1.49049 -2.69213 1.46674 -2.74977 -0.64920 -2.56412 -0.49745 1.60312 1.06428 -1.03832 -3.08110 -0.90683 -3.00944 1.23096 3.11994 1.01733 -1.02545 0.81252 -1.28353 2.95691 2.92304 0.82699 -1.21576 -1.27188 2.91525 0.87251 -0.78313 1.29927 -2.92901 1.29220 -2.90858 -0.85368 -2.91726 -0.83486 1.22004 -0.99003 -3.12759 1.11822 1.10027 -1.03729 -3.07467 -3.13519 1.01043 -1.02695 0.98990 -1.11765 3.12897 3.13701 1.02946 -1.00710 -1.10278 3.07286 1.03630 0.95615 3.09294 -1.14243 3.08597 -1.06042 0.98738 -1.15449 0.98230 3.03011 -0.95729 -3.09435 1.14098 1.15193 -0.98514 -3.03299 -3.08811 1.05801 -0.98984</array>
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                     </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">0.000147 0.000021 0.006877 0.001348</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">-3.639687e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">4 5 3 4 6 9 10 15 7 16 6 8 17 18 19 11 20 21 11 22 23 12 24 25 13 26 27 28 29 14 30 31 14 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4982 1.4902 1.4952 1.4905 1.5045 1.551 1.5501 1.1229 1.5448 1.1008 1.555 1.5447 1.1021 1.1101 1.1058 1.5503 1.1063 1.1076 1.552 1.1069 1.1079 1.547 1.1094 1.1062 1.5478 1.1063 1.1089 1.1065 1.1059 1.5458 1.1072 1.11 1.5457 1.11 1.1071 1.1073 1.1097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">4 3 3 4 2 2 2 9 9 10 1 1 1 2 2 7 1 1 1 6 6 8 2 2 2 5 5 18 4 4 4 11 11 20 5 5 5 11 11 22 3 3 3 12 12 24 3 3 3 13 13 26 7 7 7 8 8 28 9 9 9 14 14 30 10 10 10 14 14 32 12 12 12 13 13 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">5 4 6 6 9 10 15 10 15 15 2 7 16 7 16 16 6 8 17 8 17 17 5 18 19 18 19 19 11 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 8 28 29 28 29 29 14 30 31 30 31 31 14 32 33 32 33 33 13 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">100.2065 117.4544 114.9048 105.4283 109.6992 110.9672 110.7574 108.9458 107.9801 108.417 105.7528 107.535 106.3392 111.5615 112.6364 112.5036 101.9003 108.8662 106.6727 113.8923 112.5742 112.11 104.3136 110.7738 111.8536 109.1115 112.1382 108.5966 109.8859 109.6206 108.0997 110.2342 110.8536 108.097 110.4255 107.6945 110.2283 110.2831 110.5866 107.538 111.9452 107.7986 110.4483 109.9114 109.6014 106.9984 111.801 110.8946 107.9445 109.0934 109.9802 107.0074 111.1451 108.1029 110.4986 109.4169 110.3494 107.2142 111.3077 109.6509 109.4342 110.4183 109.2004 106.715 111.4488 109.3198 109.6123 109.1569 110.433 106.749 110.6023 110.3876 109.2044 110.3609 109.2343 106.9672</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="122">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">5 5 5 4 4 4 4 4 4 6 6 6 3 3 3 6 6 6 3 3 3 4 4 4 2 2 2 10 10 10 15 15 15 2 2 2 9 9 9 15 15 15 1 1 1 2 2 2 16 16 16 1 1 1 8 8 8 17 17 17 1 1 1 6 6 6 17 17 17 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">4 4 4 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">2 7 16 6 8 17 9 10 15 9 10 15 1 7 16 1 7 16 5 18 19 5 18 19 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 11 20 21 11 20 21 11 20 21 2 18 19 2 18 19 2 18 19 11 22 23 11 22 23 11 22 23 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 14 30 31 14 30 31 14 30 31 14 32 33 14 32 33 14 32 33 13 34 35 13 34 35 13 34 35 12 34 35 12 34 35 12 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">-43.235 76.0779 -163.1972 45.9072 -74.7185 164.1131 -177.5929 -57.1612 63.3071 57.5343 177.9661 -61.5657 -107.0512 136.3292 8.6914 22.4196 -94.2 138.1621 137.4783 20.2085 -101.0985 6.5248 -110.745 127.9481 178.2256 57.2296 -59.3468 56.5742 -64.4218 179.0017 -60.9795 178.0245 61.448 -177.3509 60.6568 -56.2618 -56.4734 -178.4657 64.6157 60.8033 -61.1889 -178.1076 -64.0159 174.6915 57.0809 51.5149 -69.7777 172.6117 179.2243 57.9316 -59.6789 -33.0132 85.3986 -154.2476 84.038 -157.5501 -37.1964 -146.9134 -28.5016 91.8522 60.979 -59.4916 -176.5343 -51.9577 -172.4283 70.529 178.7595 58.2889 -58.7538 46.5541 -73.5411 169.4183 167.4781 47.3828 -69.6577 -72.8732 167.0315 49.9909 -44.8702 74.4428 -167.8202 74.0379 -166.6492 -48.9122 -167.1467 -47.8337 69.9033 -56.7245 -179.1976 64.0691 63.0407 -59.4323 -176.1656 -179.6334 57.8935 -58.8398 56.7168 -64.0369 179.2768 179.7376 58.9839 -57.7025 -63.1845 176.0618 59.3754 54.7833 177.2125 -65.4566 176.8129 -60.7579 56.573 -66.1475 56.2818 173.6126 -54.8485 -177.2933 65.3736 66.0006 -56.4442 -173.7774 -176.9358 60.6194</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.883431"
                                 y3="-0.161304"
                                 z3="1.393097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.276141"
                                 y3="0.067996"
                                 z3="-0.292757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.128778"
                                 y3="0.132788"
                                 z3="0.251005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.148144"
                                 y3="-0.936887"
                                 z3="0.402621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.298902"
                                 y3="1.023393"
                                 z3="0.661134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.026699"
                                 y3="1.370826"
                                 z3="-0.163841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.171253"
                                 y3="-1.547681"
                                 z3="-0.574028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.488244"
                                 y3="0.616238"
                                 z3="-0.221654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.924338"
                                 y3="1.190328"
                                 z3="-0.548211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.791752"
                                 y3="-1.253962"
                                 z3="0.080916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.075012"
                                 y3="-0.481813"
                                 z3="-1.218173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.389059"
                                 y3="1.228173"
                                 z3="-0.094947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.255537"
                                 y3="-1.217448"
                                 z3="0.536324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.0512"
                                 y3="-0.149949"
                                 z3="-0.22681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.133533"
                                 y3="0.410937"
                                 z3="1.336264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.598498"
                                 y3="-1.702054"
                                 z3="0.986497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.556578"
                                 y3="1.76145"
                                 z3="1.437388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.436341"
                                 y3="2.164747"
                                 z3="0.328545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.269053"
                                 y3="1.718577"
                                 z3="-1.186636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.640921"
                                 y3="-2.113935"
                                 z3="-1.361647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.790384"
                                 y3="-2.271834"
                                 z3="-0.010563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.296829"
                                 y3="0.238094"
                                 z3="0.4348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.89792"
                                 y3="1.488901"
                                 z3="-0.757494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.863306"
                                 y3="0.955692"
                                 z3="-1.629271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.470787"
                                 y3="2.191044"
                                 z3="-0.428551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.239856"
                                 y3="-2.020272"
                                 z3="0.657894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.729015"
                                 y3="-1.56443"
                                 z3="-0.980691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.537217"
                                 y3="-0.02278"
                                 z3="-2.072051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.975693"
                                 y3="-0.962558"
                                 z3="-1.641106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.94562"
                                 y3="1.972358"
                                 z3="-0.694868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.449919"
                                 y3="1.574257"
                                 z3="0.95482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.306902"
                                 y3="-1.017612"
                                 z3="1.624062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.71757"
                                 y3="-2.21119"
                                 z3="0.386149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.089622"
                                 y3="-0.10944"
                                 z3="0.150062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.121868"
                                 y3="-0.429648"
                                 z3="-1.29568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                        </bondArray>
                        <formula concise="C12H21NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.13449999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21NO/c1-2-5-10(6-3-1)13-9-11-7-4-8-12(13)14-11/h10-12H,1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,11,9,10,8,7,6,3,5,4,2,1/E:(2,3)(5,6)/rA:35ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s2s5;s4;s5;s3;s3;s7s8;s9;s10;s12s13;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.340526 0.000000 3.234852 1.507870 0.000000 1.457127 1.501243 2.520231 0.000000 1.453235 2.431924 3.565161 2.287744 0.000000 2.346373 1.509080 2.520102 2.379321 1.555569 0.000000 2.423729 2.506187 3.794056 1.540670 2.855230 3.161636 0.000000 2.405705 3.259330 4.666264 2.877149 1.536107 2.575257 2.557573 0.000000 4.482710 2.483343 1.545980 3.856069 4.396150 2.981432 4.926584 5.452730 0.000000 4.052492 2.482617 1.546461 2.974394 4.717674 3.859156 4.027484 5.609595 2.527436 0.000000 2.888135 2.998727 4.495339 2.558688 2.529780 2.956260 1.538758 1.539327 5.313982 5.096002 0.000000 5.651909 3.849523 2.535433 5.051858 5.741646 4.418599 6.233134 6.905637 1.533717 2.956909 6.780111 0.000000 5.315872 3.848700 2.535281 4.414634 5.990721 5.052419 5.549053 7.029617 2.957312 1.533426 6.610240 2.529307 0.000000 6.151754 4.333328 2.974693 5.296096 6.518356 5.301111 6.386950 7.578277 2.534400 2.533505 7.202488 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6683201 0.3870337 0.3569775</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="128">0.06799 0.08181 0.09233 0.09824 0.10228 0.10864 0.10906 0.11489 0.11907 0.12134 0.12693 0.12722 0.14376 0.14561 0.15479 0.15569 0.16749 0.17497 0.17632 0.18167 0.18710 0.19382 0.19699 0.20390 0.20850 0.20981 0.21106 0.21886 0.22126 0.23139 0.23404 0.23574 0.24662 0.26426 0.26847 0.27944 0.28340 0.29264 0.29953 0.30441 0.30916 0.31657 0.32066 0.33531 0.34155 0.35620 0.36242 0.37086 0.38048 0.38842 0.39434 0.39710 0.40543 0.42482 0.43432 0.44078 0.44156 0.44823 0.46540 0.47929 0.49038 0.49091 0.50000 0.51341 0.52346 0.54831 0.56022 0.58268 0.61087 0.65559 0.69233 0.70114 0.71468 0.71832 0.82220 0.83212 0.85157 0.87540 0.88336 0.90585 0.94591 0.95711 0.96234 0.97255 0.98526 0.99821 1.01698 1.02777 1.03855 1.05821 1.07652 1.08861 1.11211 1.11515 1.13045 1.13441 1.15399 1.16786 1.17086 1.18795 1.20152 1.20689 1.23264 1.24156 1.27520 1.28502 1.30335 1.36756 1.41420 1.47152 1.48490 1.49736 1.65240 1.80805 22.43995 22.50514 22.56994 22.59304 22.60742 22.61672 22.64450 22.66578 22.67840 22.68656 22.69932 22.71052 31.59049 41.58083</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="182">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                        <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="182">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="182">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|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="182">1.13238 0.85932 0.94545 0.91213 1.25118 1.03701 1.13485 0.39432 0.22442 0.33885 1.15953 0.83064 0.83566 0.81772 0.89897 0.88584 1.19131 0.08780 0.07965 0.38419 1.17442 0.81405 0.73325 0.54363 0.78526 0.88839 0.89704 -0.03276 0.04178 0.12792 1.17452 0.81393 0.75358 0.55602 0.84388 0.85652 0.81517 0.06472 0.07831 0.11915 1.17445 0.81398 0.74590 0.55513 0.88814 0.79175 0.87036 0.05130 0.08608 0.15316 1.17434 0.81414 0.73372 0.63113 0.86781 0.83503 0.93149 0.09848 0.14265 0.18988 1.17428 0.81418 0.72675 0.60432 0.88485 0.88645 0.89835 0.11581 0.15924 0.13955 1.17428 0.81422 0.72613 0.60465 0.88421 0.89471 0.89115 0.15039 0.16913 0.12385 1.17428 0.81416 0.72284 0.63335 0.87092 0.89704 0.89904 0.06838 0.17756 0.18187 1.17428 0.81416 0.72350 0.62841 0.87516 0.87384 0.91728 0.08707 0.13921 0.20877 1.17427 0.81427 0.72289 0.62608 0.90365 0.87259 0.89048 0.16126 0.10348 0.15936 1.17428 0.81424 0.72212 0.62299 0.86915 0.88379 0.91194 0.09518 0.11969 0.19379 1.17428 0.81424 0.72218 0.62411 0.86507 0.90047 0.89944 0.08528 0.14511 0.17870 1.17428 0.81427 0.72414 0.61517 0.89903 0.86121 0.90271 0.15258 0.06399 0.18475 0.51387 0.28093 0.51901 0.26064 0.51999 0.24636 0.51677 0.27160 0.51549 0.26724 0.51253 0.27585 0.51286 0.28539 0.51202 0.26838 0.51493 0.28026 0.51146 0.27893 0.51816 0.28837 0.51849 0.29218 0.51131 0.27551 0.51440 0.26208 0.51546 0.26909 0.51582 0.28469 0.51460 0.28989 0.51441 0.28942 0.51583 0.28469 0.51637 0.28477 0.51429 0.29259</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4002 0.6767 -0.8699</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1725</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.8895 -82.6432 -90.6696</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.7672 -3.5780 0.7341</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.8446 3.0909 -4.9355 1.7672 -3.5780 0.7341</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">25.0326 2.6603 -0.5614 10.6041 3.7538 -5.3409 -2.9028 3.1600 4.8903 2.7235</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3414.9747 -697.1826 -377.5115 3.2691 29.8272 6.3470 5.8816 30.5023 10.8901 -681.7204 -644.1888 -171.9090 11.5308 20.7222 7.1069</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.077002"
                                 y3="-0.124432"
                                 z3="1.50455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.32763"
                                 y3="0.10436"
                                 z3="-0.097253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.110966"
                                 y3="0.123538"
                                 z3="0.309903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.213632"
                                 y3="-0.899841"
                                 z3="0.557011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.424872"
                                 y3="1.044638"
                                 z3="0.648395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.043141"
                                 y3="1.420521"
                                 z3="0.042104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.145503"
                                 y3="-1.586736"
                                 z3="-0.465883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.46895"
                                 y3="0.602435"
                                 z3="-0.400603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.875108"
                                 y3="1.187889"
                                 z3="-0.520141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.770363"
                                 y3="-1.260784"
                                 z3="0.082316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.886869"
                                 y3="-0.515473"
                                 z3="-1.306285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.381798"
                                 y3="1.221157"
                                 z3="-0.170766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.27715"
                                 y3="-1.244844"
                                 z3="0.435809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.035333"
                                 y3="-0.165461"
                                 z3="-0.369909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.213766"
                                 y3="0.391274"
                                 z3="1.395567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.654029"
                                 y3="-1.623416"
                                 z3="1.169401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.817582"
                                 y3="1.823865"
                                 z3="1.321612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.505936"
                                 y3="2.087895"
                                 z3="0.747983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.141656"
                                 y3="1.940328"
                                 z3="-0.928955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.550947"
                                 y3="-2.246502"
                                 z3="-1.12553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.864913"
                                 y3="-2.216832"
                                 z3="0.092937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.357336"
                                 y3="0.230572"
                                 z3="0.144979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.790484"
                                 y3="1.469804"
                                 z3="-1.010293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.741505"
                                 y3="0.940987"
                                 z3="-1.593382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.435187"
                                 y3="2.190467"
                                 z3="-0.361734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.266116"
                                 y3="-2.04145"
                                 z3="0.682434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.634187"
                                 y3="-1.532916"
                                 z3="-0.984034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.162421"
                                 y3="-0.07364"
                                 z3="-2.016398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.690435"
                                 y3="-0.981762"
                                 z3="-1.906218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.891721"
                                 y3="1.98155"
                                 z3="-0.79347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.509021"
                                 y3="1.53631"
                                 z3="0.885902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.397785"
                                 y3="-1.04162"
                                 z3="1.520333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.713479"
                                 y3="-2.244904"
                                 z3="0.248133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.100421"
                                 y3="-0.136811"
                                 z3="-0.068376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.010833"
                                 y3="-0.429167"
                                 z3="-1.447538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                        </bondArray>
                        <formula concise="C12H21NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.13449999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21NO/c1-2-5-10(6-3-1)13-9-11-7-4-8-12(13)14-11/h10-12H,1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,11,9,10,8,7,6,3,5,4,2,1/E:(2,3)(5,6)/rA:35ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s2s5;s4;s5;s3;s3;s7s8;s9;s10;s12s13;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.382943 0.000000 3.413475 1.495227 0.000000 1.498165 1.490463 2.551886 0.000000 1.490214 2.416306 3.669490 2.292695 0.000000 2.365269 1.504544 2.528647 2.382913 1.555011 0.000000 2.454716 2.510051 3.759186 1.544837 2.871200 3.242969 0.000000 2.468899 3.194994 4.659377 2.874077 1.544680 2.598038 2.558954 0.000000 4.630414 2.490969 1.551041 3.880617 4.458231 2.981009 4.885367 5.377360 0.000000 4.256320 2.509470 1.550145 3.042999 4.820313 3.886749 3.967465 5.581684 2.523871 0.000000 2.951202 2.897525 4.359253 2.533641 2.543258 2.994254 1.550324 1.552030 5.118192 4.916657 0.000000 5.866497 3.874596 2.567584 5.113342 5.866822 4.434539 6.206643 6.882469 1.547024 2.969984 6.603141 0.000000 5.573551 3.885737 2.565283 4.505645 6.148169 5.091570 5.507732 7.044281 2.966101 1.547779 6.446860 2.541662 0.000000 6.393427 4.379793 3.016220 5.380532 6.650979 5.336289 6.342868 7.543531 2.553565 2.556233 6.994011 1.545793 1.545668 0.000000 3.332714 2.164887 1.122906 2.874441 3.771583 2.825746 4.319978 5.019825 2.177592 2.182596 4.993736 2.800441 2.802780 3.374626 0.000000 2.093832 2.167062 2.627888 1.100790 3.244356 3.269214 2.213593 3.917028 4.141802 2.681591 3.513137 5.116204 4.016920 5.146379 2.756590 0.000000 2.092316 3.342116 4.398654 3.252053 1.102106 2.224516 3.908840 2.209569 5.081128 5.665700 3.518970 6.404901 6.880944 7.333560 4.278966 4.072822 0.000000 2.816918 2.163475 2.581663 3.076340 2.186462 1.110064 4.202923 3.507889 2.843857 4.103450 4.082447 4.087763 5.051370 5.191379 2.501052 3.738095 2.396345 0.000000 3.325666 2.173740 3.147984 3.206218 2.221922 1.105830 3.696259 2.735947 3.135947 4.444057 3.036298 4.642595 5.615492 5.616769 3.653900 4.164271 2.808442 1.799454 0.000000 3.420122 2.842606 3.842309 2.181335 3.839551 3.881789 1.106310 3.510085 4.888700 3.669010 2.194042 6.104769 5.172197 6.009011 4.577929 2.541536 4.915359 4.836227 4.211378 0.000000 2.644162 3.444112 4.618660 2.162535 3.337567 4.068387 1.107632 2.925186 5.868201 4.732856 2.202936 7.135173 6.227942 7.213580 5.013450 2.529609 4.223638 4.952224 4.614743 1.792219 0.000000 2.678505 4.038952 5.471836 3.366078 2.156513 3.522847 2.927109 1.106876 6.340521 6.306883 2.196594 7.808659 7.781184 8.417770 5.712003 4.266286 2.508763 4.318164 3.796999 3.952962 2.867023 0.000000 3.435410 3.832679 5.251624 3.835600 2.190184 2.942424 3.513514 1.107896 5.693738 6.290701 2.201239 7.225528 7.707916 8.020448 5.656315 4.914918 2.551408 3.776482 2.691523 4.340476 3.957914 1.786525 0.000000 5.031232 2.686944 2.165248 4.092147 4.732336 3.264815 4.771737 5.355947 1.109350 2.767055 4.860611 2.189268 3.354651 2.825378 3.084560 4.466287 5.482877 3.442147 3.122941 4.606431 5.833916 6.381414 5.587713 0.000000 4.601874 2.743960 2.197365 4.172570 4.151306 2.626406 5.205714 5.154989 1.106249 3.495806 5.185986 2.182962 3.978727 3.508735 2.524724 4.610304 4.588474 2.238292 2.650364 5.402506 6.174291 6.136063 5.314849 1.781007 0.000000 3.940466 2.784321 2.202277 2.732792 4.811288 4.210455 3.628298 5.530276 3.499384 1.106276 4.850866 3.981038 2.177077 3.506469 2.535636 2.024561 5.659135 4.493991 4.924277 3.353599 4.176561 6.088855 6.384625 3.781570 4.362109 0.000000 4.685061 2.704770 2.166073 3.299345 5.077851 4.116288 3.815421 5.562564 2.770563 1.108919 4.645318 3.361617 2.190495 2.830651 3.088974 3.143470 6.033426 4.548657 4.446545 3.267156 4.676484 6.346882 6.200328 2.550102 3.780270 1.780786 0.000000 3.522351 2.661063 4.020649 2.864480 2.901818 2.778981 2.166529 2.185152 4.486857 4.613101 1.106482 5.985083 6.080623 6.413385 4.822477 3.850502 3.895135 3.880460 2.506104 2.426700 3.088052 3.095441 2.458669 4.055742 4.561455 4.786527 4.196367 0.000000 3.869305 3.969946 5.402438 3.494104 3.497712 4.071251 2.197129 2.196728 6.132199 5.818285 1.105922 7.607964 7.355376 7.919222 6.069448 4.369315 4.364895 5.158353 3.998740 2.605082 2.490685 2.474252 2.612061 5.770684 6.222577 5.691350 5.431924 1.780914 0.000000 6.733625 4.670277 3.521681 6.015883 6.546460 5.036447 7.020546 7.499052 2.184339 3.972392 7.242057 1.107240 3.506914 2.193099 3.806876 6.124744 7.036561 4.661199 5.035369 6.899951 8.004014 8.484902 7.702283 2.519139 2.502919 5.025597 4.181417 6.509377 8.216357 0.000000 5.860412 4.211527 2.842246 5.324138 5.958963 4.631153 6.599574 7.156765 2.183580 3.390046 7.065614 1.109979 2.826865 2.179469 2.615160 5.234044 6.348105 4.055015 5.008566 6.630143 7.439213 8.008339 7.542065 3.102478 2.507051 4.227575 4.053616 6.571189 8.122117 1.779041 0.000000 5.551105 4.220020 2.837653 4.713094 6.246285 5.288584 5.913565 7.317442 3.384196 2.182757 6.911112 2.824930 1.109974 2.178792 2.615089 4.108386 6.846991 5.062551 5.957982 5.739536 6.529928 7.978219 8.023872 4.045889 4.223785 2.499149 3.102177 6.660431 7.873226 3.838908 2.657179 0.000000 6.293223 4.687099 3.519433 5.116739 6.975719 6.008595 5.938912 7.753418 3.969121 2.184419 6.997981 3.507003 1.107125 2.193091 3.809804 4.506674 7.769299 6.068481 6.517211 5.440693 6.580282 8.442552 8.467122 4.174897 5.023452 2.493912 2.519646 6.660983 7.813751 4.356561 3.840069 1.779339 0.000000 7.347764 5.433483 4.015797 6.390664 7.651119 6.338836 7.400251 8.607611 3.515902 3.517855 8.091514 2.192767 2.192317 1.107319 4.186656 6.070896 8.274726 6.086625 6.634654 7.057554 8.234017 9.467294 9.083865 3.843126 4.351577 4.346637 3.847377 7.519817 9.020574 2.544440 2.498506 2.498328 2.543194 0.000000 6.772697 4.574952 3.435595 5.615584 6.927000 5.584176 6.340670 7.622822 2.834829 2.837560 6.899688 2.179313 2.179591 1.109697 4.071850 5.480469 7.705297 5.617572 5.694873 5.860016 7.269435 8.543865 8.041008 2.654891 3.830849 3.830106 2.661117 6.209594 7.734680 2.500710 3.091902 3.091793 2.502123 1.781787 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5983055 0.3851208 0.3564640</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= 180 180 180 180 180 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="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= 8001 NPrTT= 39697 LenC2= 7551 LenP2D= 25441.</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= 182 RedAO= T EigKep= 1.49D-03 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 179 179 179 179 179 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">-598.717438058222</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.797565770039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080127711817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.013959038200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216393268161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.013250637501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000708400699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.017608076249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004357438748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.017803573948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195497699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.017823166989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019593041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.017943229039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120062050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.017943845785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000616746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.017943982976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.017944145189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.017944151125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.017944151438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.017944151494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.017944151489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-599.017944151</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.961735853226e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.368363999945e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.185819692726e+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=141853859.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120176 IEndB=      120176 NGot=   939524096 MDV=   800734390</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734390 LenY=   800700825</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=  16653 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">-1.57451456e-01 2.66236757e-01 -3.42225689e-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 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002907454 -0.006802362 0.028683444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007629216 -0.002881788 0.009437436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006869689 -0.003625628 -0.011501071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000251543 -0.000864572 -0.008433615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003816141 0.004576584 -0.003318173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001237134 0.002610189 -0.011232570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002592178 -0.011231989 0.000764420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009178628 0.004454717 0.002850678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001499465 0.001719437 0.001652509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001389260 -0.000750563 0.002651308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001058205 0.002076425 -0.009098126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005233262 0.006092463 -0.002254835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004358724 -0.007208838 0.001217351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006643803 -0.000131049 0.000729521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000114566 0.000242225 -0.000429707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000668203 0.003632975 -0.007529861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001006575 0.003535997 -0.003729237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001269152 -0.003125587 0.002465199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002912519 0.003929374 0.002743144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000669593 -0.000386243 0.000422575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000115134 -0.000206146 0.001637592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001468332 0.000713457 0.001395177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000574265 0.002704872 -0.001963280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000659615 -0.002898466 0.000335082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000048467 0.000850060 0.000862194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002211083 0.000162875 0.000388787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000503839 0.002609935 -0.000976798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000074984 -0.000304991 0.001182560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000260068 -0.000003277 -0.000845902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000547497 0.001019043 -0.000605673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000380212 -0.000617439 0.002079287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000252781 0.001561099 0.001407450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000447129 -0.001192296 -0.000052701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001536115 0.000084871 0.000676413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001419779 -0.000345365 -0.001610575</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028683444</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004607701</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-599.024150564968</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.024168136160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017571191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.024167459583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000676577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.024168448163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000988580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.024168455531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.024168458069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.024168458243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.024168458242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-599.024168458</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.958575640861e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.357776867590e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.180717300854e+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=141853859.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120176 IEndB=      120176 NGot=   939524096 MDV=   800734390</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734390 LenY=   800700825</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=  16653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="182">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="182">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="182">-18.747715 -13.982653 -9.957389 -9.941363 -9.921440 -9.916277 -9.889033 -9.887833 -9.887419 -9.886317 -9.885871 -9.885837 -9.884440 -9.883172 -0.936538 -0.814374 -0.739791 -0.711474 -0.694727 -0.663195 -0.658333 -0.594735 -0.569922 -0.542990 -0.539464 -0.513733 -0.490749 -0.480192 -0.460201 -0.415909 -0.413746 -0.395332 -0.390000 -0.383796 -0.381620 -0.371750 -0.360791 -0.357898 -0.348004 -0.339694 -0.326448 -0.316251 -0.311557 -0.301639 -0.294479 -0.292849 -0.279409 -0.278058 -0.272122 -0.262348 -0.261147 -0.251409 -0.193413 -0.161259 0.064627 0.083034 0.088912 0.097873 0.099876 0.104534 0.108560 0.112899 0.120259 0.123203 0.125124 0.125741 0.140288 0.140860 0.153705 0.158177 0.167120 0.170823 0.173867 0.178325 0.185824 0.190630 0.195555 0.200821 0.201532 0.205296 0.207542 0.213834 0.216598 0.225056 0.227490 0.229996 0.244939 0.255252 0.266446 0.273398 0.276581 0.289314 0.294182 0.301070 0.306491 0.319724 0.320737 0.326523 0.336879 0.347561 0.358065 0.367692 0.381765 0.390043 0.394825 0.398861 0.407719 0.419075 0.428114 0.434336 0.437387 0.448422 0.464962 0.466756 0.480992 0.485594 0.492844 0.510644 0.531236 0.544161 0.548670 0.582252 0.620425 0.670908 0.693271 0.700896 0.705586 0.722718 0.807896 0.844777 0.850784 0.862969 0.889700 0.911490 0.943815 0.952851 0.960366 0.974955 0.980422 0.996132 1.018683 1.026835 1.043194 1.059018 1.066467 1.079748 1.111497 1.114053 1.129507 1.133490 1.151013 1.164805 1.171083 1.178592 1.193672 1.205218 1.232181 1.237537 1.262528 1.274079 1.292885 1.351595 1.401249 1.452714 1.476988 1.485688 1.668674 1.778615 22.442631 22.503014 22.567802 22.588987 22.606301 22.614934 22.637357 22.662560 22.669767 22.679818 22.689910 22.704583 31.589456 41.570480</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.958575640861D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT1726.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 14:18:12 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.229927 -0.171306 0.027009 -0.075815 -0.130255 -0.418681 -0.403762 -0.432712 -0.439448 -0.441674 -0.428334 -0.407174 -0.408863 -0.392131 0.205197 0.220344 0.233653 0.211623 0.217262 0.211620 0.201751 0.219607 0.204810 0.209615 0.193464 0.189324 0.213175 0.223519 0.215455 0.199498 0.195510 0.196176 0.199483 0.198864 0.193121</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               size="182">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|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="182">1.13249 0.85923 0.95166 0.93147 1.22453 1.04058 1.11745 0.38816 0.25239 0.35351 1.15941 0.83080 0.82563 0.79440 0.89926 0.89310 1.21438 0.08718 0.07556 0.39480 1.17442 0.81409 0.73291 0.54354 0.78005 0.88774 0.90236 -0.03784 0.04640 0.14241 1.17454 0.81395 0.75295 0.55793 0.82671 0.85054 0.82772 0.07312 0.07506 0.11790 1.17448 0.81396 0.74287 0.57920 0.89074 0.79648 0.84639 0.06920 0.10057 0.12490 1.17435 0.81417 0.73401 0.62696 0.86256 0.83032 0.93608 0.08769 0.12692 0.19837 1.17430 0.81418 0.72736 0.60902 0.89065 0.88226 0.88666 0.13688 0.14962 0.12262 1.17430 0.81423 0.72569 0.61273 0.88588 0.89174 0.88272 0.16116 0.16116 0.11579 1.17430 0.81417 0.72267 0.63769 0.86691 0.89620 0.89630 0.06139 0.17907 0.18398 1.17430 0.81417 0.72336 0.63221 0.86899 0.87297 0.91678 0.08532 0.13734 0.20701 1.17429 0.81427 0.72256 0.63813 0.90707 0.86600 0.88513 0.14908 0.09769 0.15836 1.17430 0.81424 0.72167 0.63156 0.86167 0.88060 0.91170 0.09342 0.11919 0.19280 1.17430 0.81425 0.72208 0.63046 0.85738 0.89841 0.89770 0.08636 0.14374 0.17630 1.17431 0.81428 0.72374 0.62166 0.89862 0.85593 0.89831 0.15270 0.06491 0.18189 0.51345 0.29585 0.52245 0.26157 0.51968 0.25094 0.51540 0.27519 0.51551 0.27237 0.51273 0.28170 0.51127 0.28358 0.51213 0.26755 0.51266 0.28751 0.51118 0.28668 0.51784 0.27632 0.51774 0.29173 0.51101 0.28351 0.51330 0.25759 0.51493 0.27927 0.51493 0.28653 0.51321 0.29453 0.51316 0.29373 0.51496 0.28664 0.51527 0.28689 0.51328 0.29636</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 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.251468 -0.174512 0.013913 -0.070422 -0.138802 -0.391440 -0.393556 -0.425382 -0.432693 -0.432457 -0.412570 -0.401143 -0.400982 -0.386346 0.190708 0.215983 0.229379 0.209417 0.212126 0.205575 0.205148 0.220318 0.199837 0.202133 0.205836 0.190525 0.205480 0.229102 0.205797 0.198535 0.192259 0.193106 0.198403 0.197837 0.190356</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">-2.98849434e-01 2.64891292e-01 -4.45083802e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7596 0.6733 -1.1313</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5199</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.7572 -82.5788 -91.0123</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.2666 -4.2529 0.5390</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3589 3.5373 -4.8962 2.2666 -4.2529 0.5390</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">16.8783 2.7696 -6.2837 9.8927 5.7462 -8.2050 -6.7145 2.3925 3.6559 2.7408</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3399.3820 -710.6822 -403.7085 1.9170 -7.5437 0.0535 2.5161 -5.9520 6.7314 -677.6345 -653.1302 -176.6842 11.2117 11.3939 2.8744</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">-599.0241685</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.467E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.074E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.0103005,2.6299214,-3.6402218,1.685134,-3.1618964,0.4007208</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H21N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2988494 0.2648913 -0.4450838</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="2.07700164"
                        y3="-0.12443173"
                        z3="1.50455009">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000121017 -0.000056821 -0.000105658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000060876 0.000180116 -0.000019966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000158724 0.000012276 -0.000003302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000246481 0.000004017 0.000159187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000065390 -0.000004835 0.000024130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000163094 -0.000102770 0.000004237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000015097 -0.000016023 0.000009480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000046120 0.000030037 0.000059708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000032734 -0.000000478 0.000011726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000064604 -0.000048745 -0.000015471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001103 -0.000042609 -0.000059018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000039522 -0.000007058 0.000032745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011744 -0.000031574 0.000017924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000045036 0.000001276 -0.000001862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000016280 -0.000010388 0.000012433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003004 -0.000003440 -0.000017073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000015888 -0.000018974 0.000018470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000018164 -0.000011056 -0.000022848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000022288 0.000038519 -0.000010267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000014585 0.000013553 -0.000035180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005390 0.000061504 -0.000055302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000036714 0.000011524 -0.000041412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000023443 0.000023368 -0.000012042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006921 0.000008088 0.000022666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000021072 0.000006360 0.000006453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000017383 -0.000017511 -0.000022154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007380 0.000009660 0.000000813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006683 0.000012768 0.000031378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000009212 0.000015326 -0.000017805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001455 -0.000011000 0.000016972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000007727 -0.000024367 0.000006691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000010963 -0.000013354 -0.000012835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000008066 -0.000000057 -0.000011547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000015183 -0.000008370 0.000014913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000005625 0.000001038 0.000013814</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.32763024"
                        y3="0.10436017"
                        z3="-0.09725309"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.11096626"
                        y3="0.12353829"
                        z3="0.30990317"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.21363169"
                        y3="-0.89984088"
                        z3="0.55701111"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.42487212"
                        y3="1.04463761"
                        z3="0.6483947"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.04314065"
                        y3="1.4205206"
                        z3="0.04210373"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.14550342"
                        y3="-1.58673624"
                        z3="-0.46588254"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.46894958"
                        y3="0.60243542"
                        z3="-0.40060326"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.87510832"
                        y3="1.18788919"
                        z3="-0.52014064"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.77036313"
                        y3="-1.26078416"
                        z3="0.08231597"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.8868689"
                        y3="-0.51547284"
                        z3="-1.30628515"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.38179764"
                        y3="1.22115736"
                        z3="-0.17076606"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.27715034"
                        y3="-1.24484387"
                        z3="0.43580934"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.03533279"
                        y3="-0.16546053"
                        z3="-0.36990871"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.21376581"
                        y3="0.39127441"
                        z3="1.39556727"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.65402884"
                        y3="-1.6234162"
                        z3="1.16940064"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.81758192"
                        y3="1.82386525"
                        z3="1.32161234"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.50593646"
                        y3="2.08789455"
                        z3="0.74798254"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.14165621"
                        y3="1.94032809"
                        z3="-0.92895505"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.55094704"
                        y3="-2.24650156"
                        z3="-1.12553029"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.86491261"
                        y3="-2.21683191"
                        z3="0.09293729"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.35733625"
                        y3="0.23057186"
                        z3="0.14497914"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.79048359"
                        y3="1.46980369"
                        z3="-1.01029326"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.74150454"
                        y3="0.9409874"
                        z3="-1.59338235"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.43518671"
                        y3="2.19046728"
                        z3="-0.36173447"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.26611624"
                        y3="-2.04145025"
                        z3="0.68243405"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.63418714"
                        y3="-1.53291585"
                        z3="-0.98403374"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.16242057"
                        y3="-0.07363965"
                        z3="-2.01639839"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.690435"
                        y3="-0.98176159"
                        z3="-1.90621842"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.89172136"
                        y3="1.98155039"
                        z3="-0.79346986"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.50902066"
                        y3="1.53630986"
                        z3="0.88590153"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.39778484"
                        y3="-1.04161999"
                        z3="1.52033257"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.71347935"
                        y3="-2.2449036"
                        z3="0.24813293"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.10042076"
                        y3="-0.13681146"
                        z3="-0.06837562"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.01083286"
                        y3="-0.42916712"
                        z3="-1.4475385"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.13449999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H21NO/c1-2-5-10(6-3-1)13-9-11-7-4-8-12(13)14-11/h10-12H,1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,11,9,10,8,7,6,3,5,4,2,1/E:(2,3)(5,6)/rA:35ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s2s5;s4;s5;s3;s3;s7s8;s9;s10;s12s13;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000265981</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H21NO)]</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="2.0770"
                        y3="-0.12443"
                        z3="1.50455"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.32763"
                        y3="0.10436"
                        z3="-0.09725"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.11097"
                        y3="0.12354"
                        z3="0.3099"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.21363"
                        y3="-0.89984"
                        z3="0.55701"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.42487"
                        y3="1.04464"
                        z3="0.6484"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.04314"
                        y3="1.42052"
                        z3="0.0421"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.1455"
                        y3="-1.58674"
                        z3="-0.46588"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.46895"
                        y3="0.60244"
                        z3="-0.4006"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.87511"
                        y3="1.18789"
                        z3="-0.52014"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.77036"
                        y3="-1.26078"
                        z3="0.08232"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.88687"
                        y3="-0.51547"
                        z3="-1.30629"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.3818"
                        y3="1.22116"
                        z3="-0.17077"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.27715"
                        y3="-1.24484"
                        z3="0.43581"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.03533"
                        y3="-0.16546"
                        z3="-0.36991"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.21377"
                        y3="0.39127"
                        z3="1.39557"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.65403"
                        y3="-1.62342"
                        z3="1.1694"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.81758"
                        y3="1.82387"
                        z3="1.32161"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.50594"
                        y3="2.0879"
                        z3="0.74798"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.14166"
                        y3="1.94033"
                        z3="-0.92896"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.55095"
                        y3="-2.2465"
                        z3="-1.12553"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.86491"
                        y3="-2.21683"
                        z3="0.09294"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.35734"
                        y3="0.23057"
                        z3="0.14498"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.79048"
                        y3="1.4698"
                        z3="-1.01029"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.74151"
                        y3="0.94099"
                        z3="-1.59338"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.43519"
                        y3="2.19047"
                        z3="-0.36173"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.26612"
                        y3="-2.04145"
                        z3="0.68243"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.63419"
                        y3="-1.53292"
                        z3="-0.98403"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.16242"
                        y3="-0.07364"
                        z3="-2.0164"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.69044"
                        y3="-0.98176"
                        z3="-1.90622"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.89172"
                        y3="1.98155"
                        z3="-0.79347"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.50902"
                        y3="1.53631"
                        z3="0.8859"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.39779"
                        y3="-1.04162"
                        z3="1.52033"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.71348"
                        y3="-2.2449"
                        z3="0.24813"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.10042"
                        y3="-0.13681"
                        z3="-0.06838"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.01083"
                        y3="-0.42917"
                        z3="-1.44754"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
               </bondArray>
               <formula concise="C12H21NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.13449999999995</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/C12H21NO/c1-2-5-10(6-3-1)13-9-11-7-4-8-12(13)14-11/h10-12H,1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,11,9,10,8,7,6,3,5,4,2,1/E:(2,3)(5,6)/rA:35ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s2s5;s4;s5;s3;s3;s7s8;s9;s10;s12s13;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/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-5964.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=000265981-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">000265981</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 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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 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">0.000219 0.000055 0.010505 0.003434</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.011446e-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">982.1778228386</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">420</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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="2.077002"
                                 y3="-0.124432"
                                 z3="1.50455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.32763"
                                 y3="0.10436"
                                 z3="-0.097253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.110966"
                                 y3="0.123538"
                                 z3="0.309903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.213632"
                                 y3="-0.899841"
                                 z3="0.557011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.424872"
                                 y3="1.044638"
                                 z3="0.648395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.043141"
                                 y3="1.420521"
                                 z3="0.042104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.145503"
                                 y3="-1.586736"
                                 z3="-0.465883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.46895"
                                 y3="0.602435"
                                 z3="-0.400603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.875108"
                                 y3="1.187889"
                                 z3="-0.520141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.770363"
                                 y3="-1.260784"
                                 z3="0.082316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.886869"
                                 y3="-0.515473"
                                 z3="-1.306285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.381798"
                                 y3="1.221157"
                                 z3="-0.170766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.27715"
                                 y3="-1.244844"
                                 z3="0.435809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.035333"
                                 y3="-0.165461"
                                 z3="-0.369909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.213766"
                                 y3="0.391274"
                                 z3="1.395567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.654029"
                                 y3="-1.623416"
                                 z3="1.169401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.817582"
                                 y3="1.823865"
                                 z3="1.321612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.505936"
                                 y3="2.087895"
                                 z3="0.747983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.141656"
                                 y3="1.940328"
                                 z3="-0.928955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.550947"
                                 y3="-2.246502"
                                 z3="-1.12553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.864913"
                                 y3="-2.216832"
                                 z3="0.092937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.357336"
                                 y3="0.230572"
                                 z3="0.144979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.790484"
                                 y3="1.469804"
                                 z3="-1.010293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.741505"
                                 y3="0.940987"
                                 z3="-1.593382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.435187"
                                 y3="2.190467"
                                 z3="-0.361734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.266116"
                                 y3="-2.04145"
                                 z3="0.682434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.634187"
                                 y3="-1.532916"
                                 z3="-0.984034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.162421"
                                 y3="-0.07364"
                                 z3="-2.016398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.690435"
                                 y3="-0.981762"
                                 z3="-1.906218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.891721"
                                 y3="1.98155"
                                 z3="-0.79347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.509021"
                                 y3="1.53631"
                                 z3="0.885902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.397785"
                                 y3="-1.04162"
                                 z3="1.520333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.713479"
                                 y3="-2.244904"
                                 z3="0.248133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.100421"
                                 y3="-0.136811"
                                 z3="-0.068376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.010833"
                                 y3="-0.429167"
                                 z3="-1.447538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                        </bondArray>
                        <formula concise="C12H21NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.13449999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21NO/c1-2-5-10(6-3-1)13-9-11-7-4-8-12(13)14-11/h10-12H,1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,11,9,10,8,7,6,3,5,4,2,1/E:(2,3)(5,6)/rA:35ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s2s5;s4;s5;s3;s3;s7s8;s9;s10;s12s13;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.382944 0.000000 3.413475 1.495226 0.000000 1.498165 1.490463 2.551886 0.000000 1.490215 2.416307 3.669489 2.292695 0.000000 2.365269 1.504545 2.528647 2.382913 1.555010 0.000000 2.454716 2.510051 3.759185 1.544837 2.871200 3.242969 0.000000 2.468899 3.194995 4.659377 2.874077 1.544681 2.598038 2.558954 0.000000 4.630414 2.490968 1.551041 3.880617 4.458231 2.981009 4.885366 5.377360 0.000000 4.256320 2.509470 1.550144 3.042999 4.820313 3.886749 3.967464 5.581684 2.523871 0.000000 2.951202 2.897526 4.359253 2.533640 2.543258 2.994254 1.550324 1.552030 5.118192 4.916656 0.000000 5.866497 3.874596 2.567584 5.113342 5.866822 4.434540 6.206643 6.882470 1.547024 2.969984 6.603141 0.000000 5.573551 3.885736 2.565283 4.505645 6.148168 5.091570 5.507731 7.044281 2.966100 1.547779 6.446860 2.541662 0.000000 6.393428 4.379793 3.016221 5.380532 6.650980 5.336290 6.342867 7.543532 2.553566 2.556233 6.994011 1.545793 1.545668 0.000000 3.332714 2.164886 1.122905 2.874442 3.771583 2.825746 4.319978 5.019825 2.177592 2.182596 4.993736 2.800441 2.802779 3.374626 0.000000 2.093831 2.167062 2.627887 1.100790 3.244356 3.269214 2.213593 3.917028 4.141802 2.681591 3.513137 5.116204 4.016920 5.146380 2.756589 0.000000 2.092316 3.342116 4.398654 3.252052 1.102106 2.224515 3.908840 2.209569 5.081128 5.665700 3.518969 6.404901 6.880943 7.333560 4.278966 4.072822 0.000000 2.816919 2.163476 2.581663 3.076340 2.186463 1.110064 4.202923 3.507890 2.843857 4.103450 4.082448 4.087763 5.051370 5.191379 2.501052 3.738095 2.396345 0.000000 3.325666 2.173740 3.147984 3.206218 2.221922 1.105830 3.696258 2.735948 3.135946 4.444057 3.036298 4.642596 5.615492 5.616769 3.653900 4.164271 2.808441 1.799455 0.000000 3.420122 2.842606 3.842309 2.181335 3.839552 3.881790 1.106310 3.510085 4.888700 3.669010 2.194042 6.104769 5.172197 6.009011 4.577929 2.541536 4.915359 4.836227 4.211378 0.000000 2.644162 3.444112 4.618660 2.162535 3.337567 4.068387 1.107633 2.925185 5.868201 4.732856 2.202936 7.135174 6.227942 7.213581 5.013450 2.529610 4.223638 4.952225 4.614743 1.792219 0.000000 2.678504 4.038952 5.471835 3.366078 2.156513 3.522847 2.927109 1.106875 6.340520 6.306882 2.196594 7.808659 7.781183 8.417770 5.712003 4.266286 2.508763 4.318164 3.796999 3.952962 2.867023 0.000000 3.435410 3.832680 5.251625 3.835600 2.190184 2.942424 3.513514 1.107897 5.693738 6.290701 2.201240 7.225528 7.707916 8.020449 5.656316 4.914919 2.551407 3.776483 2.691523 4.340476 3.957914 1.786525 0.000000 5.031232 2.686944 2.165247 4.092148 4.732336 3.264816 4.771736 5.355948 1.109350 2.767055 4.860612 2.189268 3.354650 2.825378 3.084560 4.466287 5.482877 3.442147 3.122941 4.606432 5.833916 6.381414 5.587714 0.000000 4.601874 2.743960 2.197365 4.172570 4.151306 2.626407 5.205713 5.154989 1.106249 3.495806 5.185986 2.182962 3.978726 3.508735 2.524724 4.610304 4.588474 2.238292 2.650364 5.402506 6.174291 6.136063 5.314849 1.781008 0.000000 3.940466 2.784320 2.202277 2.732792 4.811288 4.210455 3.628297 5.530275 3.499384 1.106276 4.850865 3.981038 2.177077 3.506469 2.535635 2.024561 5.659134 4.493991 4.924276 3.353599 4.176562 6.088855 6.384625 3.781569 4.362109 0.000000 4.685062 2.704770 2.166073 3.299345 5.077851 4.116289 3.815420 5.562564 2.770563 1.108919 4.645318 3.361617 2.190495 2.830651 3.088974 3.143470 6.033426 4.548657 4.446545 3.267155 4.676485 6.346882 6.200328 2.550102 3.780270 1.780786 0.000000 3.522350 2.661064 4.020649 2.864479 2.901818 2.778981 2.166528 2.185152 4.486856 4.613101 1.106482 5.985083 6.080623 6.413385 4.822477 3.850502 3.895134 3.880461 2.506105 2.426701 3.088051 3.095440 2.458670 4.055743 4.561456 4.786527 4.196367 0.000000 3.869305 3.969946 5.402438 3.494104 3.497713 4.071251 2.197128 2.196728 6.132199 5.818285 1.105922 7.607965 7.355375 7.919222 6.069448 4.369315 4.364894 5.158354 3.998741 2.605082 2.490684 2.474251 2.612062 5.770685 6.222577 5.691349 5.431924 1.780913 0.000000 6.733625 4.670277 3.521681 6.015883 6.546459 5.036447 7.020545 7.499052 2.184338 3.972391 7.242057 1.107239 3.506914 2.193099 3.806876 6.124744 7.036560 4.661199 5.035369 6.899951 8.004013 8.484901 7.702283 2.519139 2.502919 5.025597 4.181417 6.509377 8.216357 0.000000 5.860413 4.211528 2.842247 5.324139 5.958963 4.631153 6.599574 7.156766 2.183581 3.390047 7.065614 1.109979 2.826865 2.179470 2.615160 5.234045 6.348105 4.055015 5.008566 6.630143 7.439214 8.008339 7.542065 3.102478 2.507051 4.227575 4.053617 6.571190 8.122117 1.779041 0.000000 5.551106 4.220020 2.837653 4.713094 6.246286 5.288584 5.913565 7.317442 3.384197 2.182757 6.911112 2.824930 1.109975 2.178793 2.615089 4.108386 6.846991 5.062551 5.957982 5.739537 6.529929 7.978219 8.023872 4.045889 4.223784 2.499149 3.102177 6.660431 7.873227 3.838908 2.657179 0.000000 6.293223 4.687099 3.519433 5.116739 6.975719 6.008596 5.938912 7.753418 3.969121 2.184419 6.997981 3.507003 1.107125 2.193091 3.809804 4.506674 7.769298 6.068481 6.517211 5.440692 6.580282 8.442552 8.467122 4.174896 5.023452 2.493912 2.519646 6.660983 7.813751 4.356561 3.840069 1.779339 0.000000 7.347765 5.433483 4.015797 6.390664 7.651119 6.338836 7.400251 8.607612 3.515902 3.517856 8.091514 2.192767 2.192318 1.107319 4.186656 6.070896 8.274726 6.086624 6.634654 7.057554 8.234018 9.467294 9.083865 3.843125 4.351577 4.346638 3.847378 7.519817 9.020574 2.544439 2.498506 2.498328 2.543195 0.000000 6.772697 4.574952 3.435595 5.615584 6.927000 5.584177 6.340669 7.622823 2.834829 2.837560 6.899688 2.179312 2.179591 1.109696 4.071849 5.480469 7.705297 5.617572 5.694873 5.860016 7.269435 8.543864 8.041009 2.654890 3.830849 3.830106 2.661117 6.209595 7.734680 2.500710 3.091902 3.091793 2.502123 1.781786 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H21NO</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="2.091816"
                                 y3="0.165351"
                                 z3="-1.502708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.347706"
                                 y3="-0.111037"
                                 z3="0.097326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.091762"
                                 y3="-0.128701"
                                 z3="-0.306808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.226477"
                                 y3="0.913302"
                                 z3="-0.535106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.448311"
                                 y3="-1.021625"
                                 z3="-0.675218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.070198"
                                 y3="-1.419491"
                                 z3="-0.074748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.157025"
                                 y3="1.581099"
                                 z3="0.501546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.492493"
                                 y3="-0.598432"
                                 z3="0.38149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.847906"
                                 y3="-1.216635"
                                 z3="0.49965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.758303"
                                 y3="1.246127"
                                 z3="-0.04505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.906425"
                                 y3="0.49449"
                                 z3="1.314679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.355245"
                                 y3="-1.250133"
                                 z3="0.153107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.265846"
                                 y3="1.230049"
                                 z3="-0.395301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.016008"
                                 y3="0.127695"
                                 z3="0.386469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.195746"
                                 y3="-0.371311"
                                 z3="-1.398249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.661339"
                                 y3="1.647968"
                                 z3="-1.128927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.843697"
                                 y3="-1.782519"
                                 z3="-1.367566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.534982"
                                 y3="-2.073032"
                                 z3="-0.794935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.174006"
                                 y3="-1.961511"
                                 z3="0.883531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.56043"
                                 y3="2.221752"
                                 z3="1.177978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.87153"
                                 y3="2.228252"
                                 z3="-0.043915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.377442"
                                 y3="-0.208797"
                                 z3="-0.157231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.820362"
                                 y3="-1.478126"
                                 z3="0.969772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.713034"
                                 y3="-0.994387"
                                 z3="1.578108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.402794"
                                 y3="-2.212701"
                                 z3="0.316581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.2599"
                                 y3="2.043569"
                                 z3="-0.627739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.621015"
                                 y3="1.493776"
                                 z3="1.027109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.186207"
                                 y3="0.031945"
                                 z3="2.015849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.708857"
                                 y3="0.951007"
                                 z3="1.923579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.859382"
                                 y3="-2.027873"
                                 z3="0.758867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.483317"
                                 y3="-1.540968"
                                 z3="-0.91041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.388022"
                                 y3="1.051805"
                                 z3="-1.484037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.70728"
                                 y3="2.222927"
                                 z3="-0.183039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.081661"
                                 y3="0.100172"
                                 z3="0.086832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.990319"
                                 y3="0.366025"
                                 z3="1.469965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                        </bondArray>
                        <formula concise="C12H21NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.13449999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21NO/c1-2-5-10(6-3-1)13-9-11-7-4-8-12(13)14-11/h10-12H,1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,11,9,10,8,7,6,3,5,4,2,1/E:(2,3)(5,6)/rA:35ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s2s5;s4;s5;s3;s3;s7s8;s9;s10;s12s13;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5983056 0.3851207 0.3564640</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= 8001 NPrTT= 39697 LenC2= 7551 LenP2D= 25441.</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= 182 RedAO= T EigKep= 1.49D-03 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 179 179 179 179 179 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">-598.733617658557</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.812049714407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078432055850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.019383104826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207333390419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.018033191503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001349913323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.023712955184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005679763682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.023910082656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197127472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.023932254233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022171577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.024185746263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000253492030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.024186064689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000318426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.024186304223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000239534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.024186385950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.024186392735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.024186392908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.024186392976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.024186392984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-599.024186393</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.958574564356e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.357776620468e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.180717154801e+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=141854167.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120484 IEndB=      120484 NGot=   939524096 MDV=   800734082</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734082 LenY=   800700517</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=  16653 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= 939523560 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=141743821.</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= 16653 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= 6.91D-15 1.00D-09 XBig12= 1.16D+02 1.83D+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= 6.91D-15 1.00D-09 XBig12= 1.15D+01 3.27D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 6.91D-15 1.00D-09 XBig12= 2.97D-02 1.65D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 6.91D-15 1.00D-09 XBig12= 8.31D-06 2.19D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 6.91D-15 1.00D-09 XBig12= 5.70D-10 2.05D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.91D-15 1.00D-09 XBig12= 2.34D-14 1.30D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 472 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 130.53 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">156.380 -2.419 126.244 1.879 0.046 108.960</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">211.461 -4.101 207.777 -1.093 -1.989 198.238</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">PT2134.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 14:30:20 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.74773 -13.98266 -9.95739 -9.94137 -9.92144 -9.91628 -9.88903 -9.88783 -9.88742 -9.88632 -9.88587 -9.88584 -9.88444 -9.88317 -0.93655 -0.81438 -0.73979 -0.71147 -0.69473 -0.66320 -0.65833 -0.59474 -0.56992 -0.54299 -0.53946 -0.51374 -0.49075 -0.48019 -0.46020 -0.41591 -0.41375 -0.39533 -0.39000 -0.38380 -0.38162 -0.37175 -0.36079 -0.35790 -0.34800 -0.33969 -0.32645 -0.31625 -0.31156 -0.30164 -0.29448 -0.29285 -0.27941 -0.27806 -0.27212 -0.26235 -0.26115 -0.25141 -0.19342 -0.16126</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">0.06462 0.08303 0.08891 0.09787 0.09988 0.10453 0.10856 0.11290 0.12026 0.12320 0.12512 0.12574 0.14029 0.14086 0.15370 0.15818 0.16712 0.17082 0.17387 0.17832 0.18582 0.19063 0.19555 0.20082 0.20153 0.20529 0.20754 0.21383 0.21660 0.22506 0.22749 0.23000 0.24494 0.25525 0.26645 0.27340 0.27658 0.28931 0.29418 0.30107 0.30649 0.31972 0.32073 0.32652 0.33688 0.34756 0.35806 0.36769 0.38176 0.39004 0.39482 0.39886 0.40772 0.41908 0.42811 0.43433 0.43739 0.44842 0.46496 0.46675 0.48099 0.48559 0.49284 0.51064 0.53123 0.54416 0.54866 0.58224 0.62043 0.67091 0.69327 0.70089 0.70558 0.72272 0.80789 0.84477 0.85078 0.86297 0.88967 0.91149 0.94381 0.95285 0.96036 0.97495 0.98042 0.99613 1.01867 1.02683 1.04319 1.05901 1.06647 1.07975 1.11150 1.11405 1.12950 1.13349 1.15101 1.16480 1.17108 1.17859 1.19367 1.20522 1.23218 1.23753 1.26253 1.27408 1.29288 1.35160 1.40125 1.45272 1.47699 1.48569 1.66868 1.77863 22.44263 22.50301 22.56780 22.58899 22.60630 22.61493 22.63735 22.66256 22.66977 22.67982 22.68991 22.70458 31.58945 41.57047</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 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.251460 -0.174511 0.013939 -0.070442 -0.138729 -0.391509 -0.393598 -0.425418 -0.432683 -0.432470 -0.412580 -0.401119 -0.400944 -0.386384 0.190703 0.215999 0.229385 0.209437 0.212132 0.205585 0.205148 0.220317 0.199834 0.202126 0.205831 0.190533 0.205477 0.229120 0.205800 0.198533 0.192253 0.193092 0.198396 0.197843 0.190361</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.251460 -0.174511 0.204642 0.145557 0.090656 0.030061 0.017135 -0.005266 -0.024725 -0.036459 0.022341 -0.010333 -0.009456 0.001820</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">-2.96265072e-01 -2.77038685e-01 4.39356946e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.56380468e+02 -2.41854593e+00 1.26244036e+02 1.87900539e+00 4.58860657e-02 1.08959549e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.6625 -0.0008 0.0004 0.0005 11.4755 21.1284 44.4911 54.0922 133.4394</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">44.1325 53.3923 133.4326 144.1393 216.3776 230.0500 235.2753 286.8380 315.9268 332.7598 398.3695 406.3301 428.0361 438.6579 443.1571 492.2663 511.4637 586.3864 706.3399 729.8458 756.2673 784.3749 797.3168 802.7440 824.1493 850.3414 856.3033 874.1286 886.2867 892.1098 921.8142 929.8818 950.0539 974.3382 983.5575 994.3932 1028.6807 1054.6367 1056.2979 1077.6731 1078.5399 1092.8816 1109.9722 1114.7869 1125.7628 1143.4103 1149.7985 1173.7526 1194.2215 1198.5173 1235.8391 1240.3008 1253.2760 1257.2603 1266.1698 1290.9012 1292.3077 1300.7874 1309.8116 1318.8402 1329.6276 1335.1399 1335.3252 1341.1370 1343.0803 1344.2708 1351.9603 1359.3519 1369.7551 1446.9824 1454.8888 1461.1913 1463.1177 1464.9944 1466.0242 1470.4450 1479.5337 1482.0225 2829.6970 2952.3648 2966.0752 2966.6696 2968.6899 2973.4778 2978.2149 2983.1130 2988.1854 2997.8362 3022.8367 3027.3761 3028.7289 3036.3561 3038.2720 3039.7869 3047.3399 3048.0682 3062.8676 3066.3926 3080.0161</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">3.0361 3.4383 2.7271 3.3851 1.8762 2.3692 3.1124 2.3224 2.0777 1.9912 2.7239 3.0309 3.1211 3.2678 2.6533 1.8044 2.5706 2.6910 3.6621 3.0178 3.2731 1.4716 3.0144 3.3936 3.0260 2.3437 1.9325 1.6923 1.9598 1.4807 2.2613 2.4151 2.0244 2.7920 2.4727 2.2904 1.8705 1.2994 1.6415 1.5229 1.7349 1.7265 2.0121 1.9656 2.8673 2.1127 1.2655 1.4592 1.4985 1.6094 1.2672 1.3057 1.2993 1.2934 1.3018 1.4407 1.3303 1.2527 1.3705 1.3018 1.4207 1.4057 1.4643 1.4928 1.4845 1.5052 1.4373 1.4050 1.4761 1.0879 1.0836 1.0867 1.0895 1.0876 1.0906 1.0865 1.0920 1.0891 1.0801 1.0633 1.0626 1.0615 1.0640 1.0613 1.0621 1.0597 1.0590 1.0627 1.1001 1.0972 1.0956 1.1005 1.1007 1.1016 1.1025 1.1021 1.1031 1.0890 1.0899</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0035 0.0058 0.0286 0.0414 0.0518 0.0739 0.1015 0.1126 0.1222 0.1299 0.2547 0.2948 0.3369 0.3705 0.3070 0.2576 0.3962 0.5452 1.0765 0.9471 1.1030 0.5334 1.1290 1.2884 1.2110 0.9985 0.8349 0.7619 0.9070 0.6943 1.1321 1.2304 1.0766 1.5617 1.4094 1.3344 1.1662 0.8516 1.0791 1.0421 1.1890 1.2150 1.4606 1.4392 2.1410 1.6274 0.9857 1.1844 1.2591 1.3621 1.1403 1.1835 1.2024 1.2046 1.2296 1.4145 1.3089 1.2489 1.3853 1.3340 1.4799 1.4764 1.5384 1.5820 1.5777 1.6026 1.5479 1.5296 1.6318 1.3421 1.3514 1.3670 1.3741 1.3752 1.3810 1.3841 1.4084 1.4094 5.0957 5.4608 5.5077 5.5045 5.5251 5.5285 5.5503 5.5559 5.5714 5.6267 5.9224 5.9247 5.9211 5.9779 5.9863 5.9972 6.0324 6.0329 6.0971 6.0329 6.0918</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.0757 0.3860 0.3481 0.2520 0.3255 0.3462 2.3700 0.3887 0.7105 2.3798 0.1849 8.3133 1.4911 3.2773 1.5161 0.5055 1.3720 5.5737 9.8272 7.7560 46.4313 0.3516 5.8981 3.2936 2.4161 5.0233 10.5198 19.3941 0.9475 9.1996 3.9980 5.4268 9.6843 30.1938 17.8807 5.5165 13.7557 2.8730 1.2827 5.7329 9.7953 11.3650 32.0561 18.0245 26.3375 1.3660 2.9115 34.3722 2.6767 0.6329 5.9481 0.6052 2.6589 1.4009 0.5158 25.0109 1.0463 1.2796 3.9024 1.6756 7.3778 2.2782 6.5990 2.7985 0.2058 1.7397 1.9284 6.5198 15.6135 8.1932 6.2929 0.1754 9.5826 6.1651 22.8608 12.8027 1.1893 7.4748 75.9607 56.2313 30.5446 45.0595 36.7893 18.6309 30.5642 25.6634 43.7309 42.8176 32.4753 81.7475 70.4951 18.4253 24.9472 16.0390 53.3287 84.4338 79.1628 57.0886 32.5055</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">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 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="10395">-0.04 0.10 0.02 -0.01 0.01 0.03 0.00 -0.02 0.01 0.00 0.04 0.10 -0.02 0.04 -0.08 0.00 0.02 -0.03 0.03 -0.05 0.13 0.03 -0.04 -0.09 0.01 0.06 0.12 -0.03 0.00 -0.16 0.06 -0.12 0.02 0.01 -0.01 0.13 -0.03 -0.07 -0.17 -0.01 0.01 -0.03 0.01 -0.14 0.03 0.01 0.11 0.17 -0.06 0.08 -0.14 -0.03 0.04 -0.02 0.05 0.00 -0.05 0.06 -0.10 0.19 0.02 -0.01 0.16 0.00 0.01 -0.10 0.05 -0.08 -0.17 0.01 0.18 0.10 0.03 0.05 0.24 -0.05 -0.06 -0.27 -0.04 0.14 -0.19 0.08 -0.17 0.01 0.08 -0.16 0.03 0.02 0.06 0.22 0.01 -0.14 0.17 -0.02 -0.21 -0.14 -0.05 -0.06 -0.29 -0.01 -0.04 -0.03 -0.01 0.14 -0.06 -0.12 -0.03 0.00 0.00 0.04 0.15 0.01 0.03 0.09 -0.01 0.01 0.07 -0.06 -0.02 0.00 0.00 0.03 0.16 0.09 0.00 -0.03 0.06 0.00 -0.12 -0.03 0.00 0.01 -0.03 0.01 0.11 0.16 0.01 -0.08 0.00 -0.03 -0.14 0.00 0.00 -0.03 -0.06 -0.05 -0.16 0.06 0.07 0.08 -0.04 0.01 0.10 -0.15 -0.05 -0.02 -0.07 -0.02 0.26 0.09 0.10 0.19 0.16 0.02 0.02 0.04 -0.01 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                     </module>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="35">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 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="35">15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">195.16231</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1129.15904 4686.16975 5062.89955</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99996 -8.4E-4 0.00844 8.0E-4 0.99999 0.00408 -0.00845 -0.00408 0.99996</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.07671 0.01848 0.01711</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.59831 0.38512 0.35646</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">825285.0</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="99">63.50 76.82 191.98 207.38 311.32 330.99 338.51 412.70 454.55 478.77 573.16 584.62 615.85 631.13 637.60 708.26 735.88 843.68 1016.26 1050.08 1088.10 1128.54 1147.16 1154.97 1185.77 1223.45 1232.03 1257.67 1275.17 1283.55 1326.28 1337.89 1366.91 1401.85 1415.12 1430.71 1480.04 1517.39 1519.78 1550.53 1551.78 1572.41 1597.00 1603.93 1619.72 1645.11 1654.30 1688.77 1718.22 1724.40 1778.09 1784.51 1803.18 1808.91 1821.73 1857.32 1859.34 1871.54 1884.52 1897.51 1913.04 1920.97 1921.23 1929.59 1932.39 1934.10 1945.17 1955.80 1970.77 2081.88 2093.26 2102.33 2105.10 2107.80 2109.28 2115.64 2128.72 2132.30 4071.30 4247.79 4267.52 4268.37 4271.28 4278.17 4284.98 4292.03 4299.33 4313.21 4349.18 4355.71 4357.66 4368.63 4371.39 4373.57 4384.44 4385.48 4406.78 4411.85 4431.45</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.314334</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.326769</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.327714</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.275779</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-598.709852</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-598.697417</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-598.696473</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-598.748408</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">205.051</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">52.216</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">109.306</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.711</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.661</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">203.273</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">46.254</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">35.935</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.064</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.688</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.920</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.896</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.909</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.748</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.816</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.989</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.879</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.655</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.787</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.838</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.684</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.698</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.493</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.703</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.331</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.715</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.247</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.765</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.474</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.969</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.771</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.456</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.940</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.790</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.409</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.865</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.799</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.386</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.831</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.803</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.376</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.817</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.848</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.267</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.678</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.867</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.225</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.630</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.943</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.061</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.474</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.542483e+18</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">17.734387</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">40.834934</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.273215e+04</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">3.436505</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">7.912845</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.107164e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.030049</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.489871</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.185282e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.267833</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.432218</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7530 -0.7042 1.1167</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5199</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.7394 -82.6269 -90.9943</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3854 4.1981 0.7571</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3808 3.4933 -4.8741 -2.3854 4.1981 0.7571</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.1392 -0.7973 5.2396 8.1309 -5.4993 7.8399 -8.3080 -2.1877 -3.8697 3.1830</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3398.0361 -710.7463 -403.2083 -10.1273 11.1853 -6.9102 -1.8499 9.3689 3.7498 -677.8185 -652.7995 -176.9128 10.8372 -10.0147 -6.2475</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="128">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="54">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-599.0241864</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.492E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.538E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3143345</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3267695</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H21N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2988462 0.2649286 -0.4450413</array>
                  <array dataType="xsd:double"
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                        y3="-1.04162"
                        z3="1.520333"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.713479"
                        y3="-2.244904"
                        z3="0.248133"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.100421"
                        y3="-0.136811"
                        z3="-0.068376"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.010833"
                        y3="-0.429167"
                        z3="-1.447538"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.13449999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H21NO/c1-2-5-10(6-3-1)13-9-11-7-4-8-12(13)14-11/h10-12H,1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,11,9,10,8,7,6,3,5,4,2,1/E:(2,3)(5,6)/rA:35ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1;s2s5;s4;s5;s3;s3;s7s8;s9;s10;s12s13;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
