<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000232322</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.28057"
                        y3="-1.48664"
                        z3="-1.11845"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.7909"
                        y3="-1.53804"
                        z3="0.52397"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.60203"
                        y3="0.8378"
                        z3="1.53859"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.2124"
                        y3="0.92654"
                        z3="-0.51797"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.06351"
                        y3="0.18156"
                        z3="0.1742"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.60038"
                        y3="0.59533"
                        z3="0.07302"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.29545"
                        y3="0.60032"
                        z3="-0.40099"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.44463"
                        y3="-0.14816"
                        z3="0.28817"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.80717"
                        y3="0.26792"
                        z3="-0.28164"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.69749"
                        y3="1.37581"
                        z3="-0.67655"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.95678"
                        y3="-0.48002"
                        z3="0.4083"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.96949"
                        y3="-0.89583"
                        z3="-0.0857"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.31614"
                        y3="-0.07022"
                        z3="-0.15422"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.04272"
                        y3="2.01867"
                        z3="-0.46002"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.21663"
                        y3="0.66988"
                        z3="-1.59839"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.09039"
                        y3="0.36641"
                        z3="1.26697"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.2070"
                        y3="-0.91149"
                        z3="0.05357"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.43648"
                        y3="1.69191"
                        z3="-0.28508"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.32096"
                        y3="0.40499"
                        z3="-1.49053"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.30491"
                        y3="-1.24036"
                        z3="0.17143"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.41742"
                        y3="0.04283"
                        z3="1.3785"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.83579"
                        y3="0.07532"
                        z3="-1.37126"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.94801"
                        y3="1.35961"
                        z3="-0.16602"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.5537"
                        y3="2.45776"
                        z3="-0.58242"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.70129"
                        y3="1.14481"
                        z3="-0.29816"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.69762"
                        y3="1.14688"
                        z3="-1.7500"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.81815"
                        y3="-1.57273"
                        z3="0.29155"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.93011"
                        y3="-0.28731"
                        z3="1.49871"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.34967"
                        y3="1.7953"
                        z3="1.7573"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.50904"
                        y3="0.63751"
                        z3="1.9555"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.50201"
                        y3="1.00137"
                        z3="-0.0200"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.38995"
                        y3="-0.28354"
                        z3="-1.22659"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.12949"
                        y3="-0.60926"
                        z3="0.34421"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.52583"
                        y3="-2.44385"
                        z3="-1.23749"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
               </bondArray>
               <formula concise="C10H21NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</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/C10H21NO2/c1-3-4-5-6-7-8-10(2,11)9(12)13/h12H,3-8,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,9,8,7,5,4,12,6,3,1,2/CRV:9.3,13.1/rA:34OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s8;s6;s9;s1s2s6;s11;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s3;s3;s13;s13;s13;s1;/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-28554.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=000232322.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000232322</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 14 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="34">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="34">0 0 2 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="34">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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">12 34 12 6 29 30 5 6 14 15 7 16 17 10 12 8 18 19 9 20 21 11 22 23 24 25 26 13 27 28 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3749 0.9953 1.2078 1.4855 1.0141 1.0181 1.5343 1.5445 1.1068 1.1105 1.5339 1.1086 1.109 1.541 1.5443 1.5349 1.1067 1.1072 1.5344 1.1073 1.1073 1.5353 1.1069 1.1068 1.0955 1.0973 1.0976 1.5272 1.1076 1.1076 1.0958 1.0959 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">12 6 6 29 5 5 5 6 6 14 4 4 4 7 7 16 3 3 3 4 4 10 5 5 5 8 8 18 7 7 7 9 9 20 8 8 8 11 11 22 6 6 6 24 24 25 9 9 9 13 13 27 1 1 2 11 11 11 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">34 29 30 30 6 14 15 14 15 15 7 16 17 16 17 17 4 10 12 10 12 12 8 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 13 27 28 27 28 28 2 6 6 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">112.3124 111.5079 111.8931 108.6101 113.3398 109.9201 109.2415 109.2295 108.6204 106.2359 111.2031 110.2164 109.427 110.217 110.0541 105.5702 110.0909 113.356 104.9949 110.1858 112.4897 105.5977 111.2117 110.0525 109.9526 109.7883 109.7894 105.9097 111.4621 109.8286 109.8544 109.8996 109.9212 105.7153 111.4661 109.9588 109.979 109.7708 109.7727 105.7342 111.4052 112.1427 111.7263 107.3578 106.8606 107.051 111.7322 109.8472 109.8535 109.7127 109.7169 105.8063 119.4357 111.8616 128.6135 111.6086 111.6026 111.1729 107.3838 107.4244 107.421</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">34 34 29 29 29 30 30 30 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 3 3 3 4 4 4 12 12 12 3 3 4 4 10 10 5 5 5 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">12 12 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">2 6 4 10 12 4 10 12 7 16 17 7 16 17 7 16 17 3 10 12 3 10 12 3 10 12 8 18 19 8 18 19 8 18 19 24 25 26 24 25 26 24 25 26 1 2 1 2 1 2 9 20 21 9 20 21 9 20 21 11 22 23 11 22 23 11 22 23 13 27 28 13 27 28 13 27 28 31 32 33 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">2.0886 178.9454 -57.4949 66.4342 -178.8025 -179.3674 -55.4383 59.325 177.0562 54.5179 -61.1521 54.5154 -68.023 176.307 -61.6826 175.7791 60.1091 -54.4712 179.7803 62.247 68.4517 -57.2968 -174.8301 -176.0809 58.1706 -59.3627 179.8163 -58.2966 57.996 -57.6457 64.2414 -179.466 58.3903 -179.7226 -63.43 -62.8138 57.5489 177.743 61.0636 -178.5738 -58.3797 -177.2167 -56.854 63.3401 142.9453 -40.5585 23.2239 -160.2799 -96.9962 79.5001 179.9217 -58.0358 57.8341 57.8812 179.9237 -64.2064 -58.1631 63.8793 179.7493 -179.9617 58.0667 -57.9737 58.0369 -63.9347 -179.9751 -57.9126 -179.8843 64.0754 179.9918 -58.0083 57.982 -57.928 64.072 -179.9377 57.8847 179.8846 -64.1251 -60.0861 60.0782 179.9919 177.8366 -61.9991 57.9146 62.0021 -177.8336 -57.9199</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">190</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 7260 NPrTT= 35847 LenC2= 6425 LenP2D= 20969.</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= 172 RedAO= T EigKep= 1.36D-03 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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 13 out of a maximum of 190</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="96">0.00050 0.00236 0.00289 0.00300 0.00306 0.00311 0.00318 0.00406 0.00457 0.00581 0.01621 0.02072 0.03404 0.03410 0.03436 0.03476 0.03486 0.03583 0.04172 0.04761 0.04768 0.04776 0.04790 0.04814 0.04970 0.05092 0.05391 0.05479 0.05565 0.05628 0.05757 0.06900 0.08324 0.08393 0.08409 0.08435 0.08449 0.08470 0.12195 0.12257 0.12262 0.12285 0.12294 0.12328 0.13837 0.14621 0.15695 0.15999 0.16002 0.16011 0.16064 0.16096 0.16168 0.16395 0.16549 0.21635 0.21894 0.21908 0.21911 0.22003 0.23214 0.24360 0.24933 0.27345 0.28472 0.28958 0.28999 0.29033 0.29125 0.29444 0.29760 0.31565 0.32569 0.32774 0.32851 0.32857 0.32863 0.32892 0.32899 0.32910 0.32938 0.32944 0.32998 0.33472 0.33904 0.34045 0.34059 0.34144 0.34247 0.34502 0.35761 0.44747 0.45592 0.48561 0.50930 0.83281</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.29897028D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00031876 0.00000024</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000028 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">2.64294 1.88077 2.36653 2.78354 1.92953 1.93444 2.91155 2.95974 2.09627 2.09103 2.91946 2.09234 2.09806 2.95519 2.90074 2.92053 2.09876 2.09878 2.92013 2.09816 2.09782 2.92133 2.09856 2.09843 2.09061 2.08790 2.08492 2.91804 2.09626 2.09626 2.09107 2.09120 2.08953 1.90125 2.00366 2.00333 2.00642 1.98994 1.90713 1.92719 1.85542 1.90398 1.87564 1.96780 1.88791 1.91445 1.92063 1.90271 1.86770 1.93216 1.95895 1.86559 1.90693 1.92084 1.87817 1.97343 1.90486 1.91540 1.90532 1.90662 1.85440 1.97953 1.90728 1.90476 1.90688 1.90784 1.85332 1.97809 1.90896 1.90767 1.90584 1.90555 1.85358 1.89834 1.93388 1.94714 1.88982 1.89116 1.90216 1.97262 1.90503 1.90433 1.91192 1.91216 1.85400 2.12247 1.95897 2.20149 1.93635 1.93661 1.94757 1.87756 1.88158 1.88138 0.00298 3.12196 -1.52427 0.61163 2.66693 2.37659 -1.77070 0.28460 2.97530 0.84738 -1.18400 0.90224 -1.22568 3.02612 -1.15721 2.99806 0.96667 -1.04324 3.07397 1.01531 1.05902 -1.10695 3.11757 3.07672 0.91074 -1.14792 3.13620 -1.02283 1.00275 -1.03765 1.08651 3.11209 1.00569 3.12985 -1.12776 -1.07218 1.00320 3.12595 1.07797 -3.12984 -1.00710 -3.11998 -1.04461 1.07814 3.02208 -0.14336 0.92283 -2.24261 -1.15352 1.96422 3.12385 -1.02728 0.99241 0.99994 3.13200 -1.13150 -1.02099 1.11106 3.13076 -3.13849 1.01373 -1.00884 1.01241 -1.11855 -3.14112 -1.00877 -3.13973 1.12088 3.13729 -1.01371 1.00531 -1.01320 1.11898 3.13801 1.00646 3.13864 -1.12552 -1.04149 1.04469 -3.14004 3.11338 -1.08363 1.01483 1.08609 -3.11091 -1.01245</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="180">0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="180">-0.00002 -0.00002 0.00002 0.00007 0.00004 0.00004 0.00005 -0.00007 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00009 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00015 -0.00031 -0.00001 0.00003 -0.00005 -0.00007 0.00008 0.00002 0.00000 -0.00003 0.00002 -0.00002 -0.00004 0.00008 0.00005 -0.00016 0.00015 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00008 -0.00019 0.00007 0.00011 0.00011 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00023 0.00015 -0.00165 -0.00176 -0.00179 -0.00097 -0.00108 -0.00112 0.00029 0.00034 0.00025 0.00036 0.00041 0.00032 0.00036 0.00040 0.00032 -0.00035 -0.00016 -0.00012 -0.00037 -0.00018 -0.00014 -0.00034 -0.00016 -0.00011 -0.00011 -0.00009 -0.00009 -0.00016 -0.00014 -0.00014 -0.00010 -0.00008 -0.00008 0.00018 0.00021 0.00017 0.00012 0.00015 0.00011 0.00011 0.00014 0.00009 0.00004 -0.00004 -0.00012 -0.00020 -0.00008 -0.00016 0.00019 0.00017 0.00018 0.00016 0.00014 0.00015 0.00017 0.00015 0.00016 -0.00011 -0.00011 -0.00011 -0.00010 -0.00009 -0.00009 -0.00011 -0.00010 -0.00011 0.00007 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00004 0.00004 0.00002 0.00003 0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="180">0.00000 0.00000 -0.00004 0.00005 0.00003 0.00006 -0.00001 -0.00006 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00018 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00013 -0.00008 -0.00023 -0.00004 -0.00007 -0.00004 0.00003 0.00010 0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00005 0.00001 0.00005 0.00005 -0.00015 0.00004 0.00012 -0.00012 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00009 -0.00001 0.00003 0.00002 0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00011 -0.00012 -0.00027 -0.00015 -0.00036 0.00032 0.00045 0.00023 -0.00030 -0.00029 -0.00027 -0.00026 -0.00026 -0.00023 -0.00023 -0.00022 -0.00019 0.00024 0.00012 0.00017 0.00016 0.00003 0.00008 0.00025 0.00013 0.00018 0.00007 0.00004 0.00004 0.00003 0.00000 0.00000 0.00009 0.00005 0.00006 -0.00024 -0.00028 -0.00023 -0.00011 -0.00015 -0.00010 -0.00001 -0.00005 0.00000 -0.00029 -0.00030 -0.00033 -0.00035 -0.00038 -0.00040 -0.00021 -0.00019 -0.00018 -0.00017 -0.00016 -0.00015 -0.00017 -0.00016 -0.00015 0.00008 0.00007 0.00007 0.00007 0.00005 0.00005 0.00006 0.00005 0.00005 -0.00010 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 0.00003 0.00004 0.00004 0.00002 0.00002 0.00003 0.00002 0.00003 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="180">-0.00002 -0.00002 -0.00002 0.00012 0.00007 0.00010 0.00003 -0.00013 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00028 -0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00006 -0.00014 -0.00022 -0.00054 -0.00005 -0.00004 -0.00009 -0.00004 0.00019 0.00004 -0.00003 -0.00006 -0.00001 0.00001 0.00002 0.00008 0.00010 -0.00011 0.00000 0.00002 0.00014 -0.00015 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00011 -0.00009 -0.00016 0.00010 0.00014 0.00014 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00012 0.00003 -0.00193 -0.00191 -0.00215 -0.00065 -0.00063 -0.00088 -0.00001 0.00005 -0.00001 0.00010 0.00015 0.00009 0.00013 0.00018 0.00012 -0.00010 -0.00005 0.00005 -0.00021 -0.00015 -0.00006 -0.00009 -0.00003 0.00006 -0.00004 -0.00005 -0.00005 -0.00013 -0.00014 -0.00014 -0.00002 -0.00002 -0.00003 -0.00006 -0.00007 -0.00007 0.00001 0.00000 0.00000 0.00010 0.00009 0.00009 -0.00025 -0.00034 -0.00045 -0.00055 -0.00046 -0.00055 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00006 0.00007 0.00006 0.00006 0.00007 0.00007 0.00005 0.00006 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="180">2.64292 1.88074 2.36651 2.78366 1.92960 1.93454 2.91158 2.95962 2.09625 2.09104 2.91945 2.09233 2.09806 2.95547 2.90067 2.92052 2.09876 2.09879 2.92012 2.09817 2.09782 2.92132 2.09857 2.09843 2.09058 2.08790 2.08488 2.91803 2.09627 2.09627 2.09107 2.09120 2.08954 1.90130 2.00353 2.00311 2.00588 1.98989 1.90709 1.92709 1.85538 1.90416 1.87568 1.96777 1.88785 1.91444 1.92063 1.90273 1.86778 1.93227 1.95884 1.86559 1.90695 1.92098 1.87802 1.97345 1.90485 1.91540 1.90530 1.90661 1.85440 1.97949 1.90730 1.90477 1.90689 1.90784 1.85332 1.97810 1.90895 1.90767 1.90585 1.90555 1.85359 1.89823 1.93379 1.94698 1.88991 1.89130 1.90230 1.97260 1.90503 1.90433 1.91192 1.91216 1.85400 2.12253 1.95896 2.20144 1.93635 1.93662 1.94756 1.87757 1.88157 1.88137 0.00310 3.12199 -1.52619 0.60973 2.66478 2.37593 -1.77133 0.28372 2.97530 0.84743 -1.18402 0.90234 -1.22553 3.02621 -1.15708 2.99824 0.96680 -1.04334 3.07393 1.01536 1.05882 -1.10710 3.11751 3.07663 0.91071 -1.14786 3.13616 -1.02287 1.00270 -1.03778 1.08638 3.11195 1.00567 3.12983 -1.12778 -1.07224 1.00313 3.12588 1.07797 -3.12984 -1.00709 -3.11989 -1.04451 1.07823 3.02183 -0.14370 0.92238 -2.24316 -1.15398 1.96367 3.12383 -1.02731 0.99241 0.99993 3.13198 -1.13149 -1.02099 1.11105 3.13077 -3.13853 1.01369 -1.00888 1.01238 -1.11859 -3.14116 -1.00882 -3.13979 1.12083 3.13726 -1.01374 1.00529 -1.01323 1.11895 3.13798 1.00643 3.13861 -1.12554 -1.04144 1.04475 -3.13997 3.11343 -1.08356 1.01490 1.08614 -3.11085 -1.01239</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000055 0.000008 0.003487 0.000319</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">-5.051389e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">12 34 12 6 29 30 5 6 14 15 7 16 17 10 12 8 18 19 9 20 21 11 22 23 24 25 26 13 27 28 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3986 0.9953 1.2523 1.473 1.0211 1.0237 1.5407 1.5662 1.1093 1.1065 1.5449 1.1072 1.1102 1.5638 1.535 1.5455 1.1106 1.1106 1.5453 1.1103 1.1101 1.5459 1.1105 1.1104 1.1063 1.1049 1.1033 1.5442 1.1093 1.1093 1.1065 1.1066 1.1057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">12 6 6 29 5 5 5 6 6 14 4 4 4 7 7 16 3 3 3 4 4 10 5 5 5 8 8 18 7 7 7 9 9 20 8 8 8 11 11 22 6 6 6 24 24 25 9 9 9 13 13 27 1 1 2 11 11 11 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">34 29 30 30 6 14 15 14 15 15 7 16 17 16 17 17 4 10 12 10 12 12 8 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 13 27 28 27 28 28 2 6 6 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">108.9334 114.8015 114.7823 114.9593 114.015 109.2704 110.4198 106.3076 109.0899 107.466 112.7468 108.1691 109.6899 110.0439 109.0173 107.0113 110.7047 112.2396 106.8903 109.2591 110.0562 107.6114 113.0693 109.1404 109.7444 109.1666 109.2411 106.2494 113.4187 109.2793 109.1345 109.2561 109.3109 106.1872 113.3365 109.3754 109.3017 109.1967 109.18 106.2024 108.7667 110.8032 111.5627 108.2785 108.3557 108.9856 113.0226 109.1501 109.1098 109.545 109.5587 106.2264 121.6087 112.2409 126.1361 110.9446 110.9596 111.5875 107.5764 107.8066 107.7949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="85">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">34 34 29 29 29 30 30 30 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 3 3 3 4 4 4 12 12 12 3 3 4 4 10 10 5 5 5 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 27 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">12 12 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">2 6 4 10 12 4 10 12 7 16 17 7 16 17 7 16 17 3 10 12 3 10 12 3 10 12 8 18 19 8 18 19 8 18 19 24 25 26 24 25 26 24 25 26 1 2 1 2 1 2 9 20 21 9 20 21 9 20 21 11 22 23 11 22 23 11 22 23 13 27 28 13 27 28 13 27 28 31 32 33 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">0.1709 178.875 -87.334 35.0441 152.8041 136.1684 -101.4535 16.3065 170.4723 48.5516 -67.8383 51.6943 -70.2264 173.3837 -66.3031 171.7762 55.3863 -59.7731 176.1257 58.1729 60.6776 -63.4237 178.6235 176.283 52.1817 -65.771 179.6909 -58.6036 57.4535 -59.4529 62.2527 178.3098 57.6216 179.3272 -64.6157 -61.4311 57.4792 179.1035 61.763 -179.3267 -57.7024 -178.7618 -59.8515 61.7728 173.1525 -8.214 52.8745 -128.4921 -66.0917 112.5418 178.9833 -58.8591 56.8608 57.2925 179.4502 -64.8299 -58.4984 63.6593 179.3792 -179.8225 58.0824 -57.8025 58.0069 -64.0882 -179.9731 -57.7982 -179.8933 64.2217 179.7535 -58.0815 57.6001 -58.0519 64.1131 179.7947 57.6658 179.8307 -64.4877 -59.6732 59.8562 -179.9108 178.3833 -62.0874 58.1457 62.2285 -178.2422</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.280571"
                                 y3="-1.486637"
                                 z3="-1.118452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.790899"
                                 y3="-1.538041"
                                 z3="0.523971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.602029"
                                 y3="0.837795"
                                 z3="1.538586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.212401"
                                 y3="0.926539"
                                 z3="-0.517972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.063506"
                                 y3="0.181564"
                                 z3="0.174197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.600381"
                                 y3="0.595333"
                                 z3="0.073023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.295451"
                                 y3="0.600324"
                                 z3="-0.400991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.444628"
                                 y3="-0.148159"
                                 z3="0.288173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.80717"
                                 y3="0.267919"
                                 z3="-0.281637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.697492"
                                 y3="1.375807"
                                 z3="-0.676553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.956784"
                                 y3="-0.480017"
                                 z3="0.408303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.969488"
                                 y3="-0.895826"
                                 z3="-0.085698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.31614"
                                 y3="-0.070224"
                                 z3="-0.154218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.042718"
                                 y3="2.018674"
                                 z3="-0.46002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.216634"
                                 y3="0.669884"
                                 z3="-1.598393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.090387"
                                 y3="0.366413"
                                 z3="1.266971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.206997"
                                 y3="-0.91149"
                                 z3="0.053566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.436483"
                                 y3="1.691914"
                                 z3="-0.285084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.320961"
                                 y3="0.404994"
                                 z3="-1.49053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.304914"
                                 y3="-1.24036"
                                 z3="0.171432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.417422"
                                 y3="0.042829"
                                 z3="1.378504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.835787"
                                 y3="0.075318"
                                 z3="-1.371261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.948011"
                                 y3="1.359612"
                                 z3="-0.166015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.553702"
                                 y3="2.45776"
                                 z3="-0.58242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.701292"
                                 y3="1.144808"
                                 z3="-0.298164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.697624"
                                 y3="1.146876"
                                 z3="-1.750004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.81815"
                                 y3="-1.572727"
                                 z3="0.291551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.930106"
                                 y3="-0.287314"
                                 z3="1.498713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.349669"
                                 y3="1.7953"
                                 z3="1.757302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.509036"
                                 y3="0.637506"
                                 z3="1.955499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.502012"
                                 y3="1.001367"
                                 z3="-0.020002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.38995"
                                 y3="-0.283537"
                                 z3="-1.226593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.129487"
                                 y3="-0.609255"
                                 z3="0.344211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.525828"
                                 y3="-2.443847"
                                 z3="-1.237493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                        </bondArray>
                        <formula concise="C10H21NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H21NO2/c1-3-4-5-6-7-8-10(2,11)9(12)13/h12H,3-8,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,9,8,7,5,4,12,6,3,1,2/CRV:9.3,13.1/rA:34OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s8;s6;s9;s1s2s6;s11;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s3;s3;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.231880 0.000000 3.544879 2.843845 0.000000 2.706470 3.715973 2.483621 0.000000 3.060917 4.119811 2.955722 1.534290 0.000000 2.420019 2.484345 1.485485 1.544494 2.572387 0.000000 4.202153 5.594561 4.359897 2.531684 1.533938 3.924566 0.000000 5.108583 6.392900 5.291917 3.895986 2.532280 5.104036 1.534856 0.000000 6.390565 7.851188 6.686988 5.068109 3.898381 6.425706 2.536429 1.534381 0.000000 3.224364 3.152855 2.529098 2.530349 3.918654 1.540992 5.060315 6.401469 7.596271 0.000000 7.464822 8.812193 7.755632 6.394938 5.069103 7.640650 3.902237 2.536827 1.535265 8.917258 0.000000 1.374862 1.207830 2.403906 2.568118 3.110152 1.544340 4.530737 5.478270 6.878647 2.457522 7.952529 0.000000 8.765809 10.235559 9.122709 7.602946 6.393054 8.944213 5.071277 3.897485 2.534858 10.130976 1.527157 9.322510 0.000000 3.775317 4.601191 2.796489 1.106756 2.176249 2.176315 2.735368 4.173313 5.159300 2.740071 6.556788 3.513811 7.655704 0.000000 2.452119 4.000775 3.433388 1.110495 2.170308 2.171162 2.783735 4.199186 5.209033 2.739119 6.592434 2.795030 7.705588 1.773520 0.000000 3.731078 4.227621 2.569887 2.181439 1.108624 2.788904 2.181137 2.765706 4.195097 4.219878 5.189190 3.422307 6.576779 2.572819 3.093677 0.000000 2.450333 3.668542 3.316845 2.171599 1.109012 2.828282 2.179347 2.769265 4.197249 4.236550 5.193904 2.766043 6.580442 3.089994 2.499816 1.766065 0.000000 4.961268 6.197798 4.512745 2.767060 2.177628 4.198452 1.106749 2.175051 2.765489 5.158573 4.194114 5.113583 5.189731 2.506753 3.131829 2.548953 3.097325 0.000000 4.085063 5.827925 4.975210 2.763295 2.176691 4.225855 1.107204 2.175406 2.767932 5.175897 4.196191 4.698259 5.192627 3.041857 2.553662 3.097935 2.540082 1.767090 0.000000 4.769814 6.113251 5.501448 4.188345 2.762479 5.238451 2.175960 1.107272 2.176454 6.602445 2.768870 5.291893 4.191086 4.714517 4.379796 3.085351 2.536088 3.092056 2.537217 0.000000 5.535810 6.463175 5.084534 4.189651 2.761269 5.214201 2.176286 1.107266 2.176725 6.587280 2.768216 5.660721 4.190706 4.388246 4.739354 2.531058 3.090916 2.539537 3.092692 1.765292 0.000000 6.317709 8.022541 7.105917 5.190075 4.195738 6.616693 2.769542 2.176921 1.106885 7.676209 2.175288 6.993394 2.766682 5.329803 5.092353 4.739182 4.398639 3.090279 2.539146 2.540567 3.094192 0.000000 6.914008 8.292358 6.788297 5.190499 4.194736 6.597174 2.769080 2.177113 1.106796 7.662547 2.175247 7.276348 2.766334 5.042636 5.403794 4.398699 4.740275 2.536213 3.093061 3.094106 2.542078 1.764830 0.000000 4.179289 4.152925 2.833485 2.798300 4.234974 2.192501 5.195890 6.597629 7.685591 1.095518 9.057618 3.440142 10.197443 2.552023 3.112971 4.448430 4.791321 5.057359 5.366642 6.969058 6.732862 7.804028 7.593090 0.000000 3.668415 2.949983 2.806210 3.502616 4.760254 2.203073 6.022289 7.285584 8.553545 1.097339 9.819246 2.684860 11.085163 3.764970 3.749532 4.931125 4.954873 6.162124 6.183574 7.415960 7.396057 8.670471 8.652979 1.766807 0.000000 3.056516 3.519722 3.480041 2.782586 4.223883 2.198083 5.200899 6.599889 7.697441 1.097591 9.066634 2.733629 10.212900 3.077762 2.530972 4.766909 4.435562 5.366760 5.079755 6.739531 6.957030 7.618659 7.810891 1.761358 1.764991 0.000000 7.237911 8.612256 7.900935 6.577933 5.188629 7.731936 4.196567 2.768215 2.176833 9.063511 1.107640 7.826098 2.167994 6.914680 6.709680 5.367070 5.074049 4.735616 4.395171 2.537962 3.091114 2.538904 3.092753 9.332554 9.917285 9.169656 0.000000 7.764135 8.863993 7.615807 6.578058 5.187519 7.714914 4.196128 2.768099 2.176905 9.051696 1.107628 8.079866 2.168040 6.695434 6.949151 5.068177 5.372883 4.393709 4.737171 3.092184 2.537129 3.092861 2.539330 9.156503 9.901695 9.329994 1.766935 0.000000 4.364155 3.835285 1.014070 2.687935 3.215106 2.083164 4.401488 5.377793 6.663095 2.813583 7.770529 3.320088 9.068094 2.583512 3.716318 2.717811 3.849737 4.303136 5.094594 5.778872 5.093113 7.141856 6.599223 2.713457 3.190331 3.812956 8.054170 7.576231 0.000000 3.933228 2.619489 1.018133 3.387644 3.905457 2.090729 5.351404 6.232444 7.659520 2.740128 8.678294 2.609349 10.074020 3.718209 4.229220 3.497817 4.113417 5.530836 5.937849 6.364848 5.984101 8.082686 7.786515 3.123516 2.599582 3.745100 8.774730 8.501945 1.650424 0.000000 9.194048 10.615485 9.237939 7.730831 6.619352 9.111919 5.235863 4.228327 2.805098 10.227470 2.183042 9.659864 1.095842 7.625712 7.885347 6.746791 6.976764 5.119249 5.418616 4.762102 4.422498 3.129253 2.583134 10.176187 11.207675 10.346335 3.091669 2.537338 9.063189 10.210587 0.000000 8.754261 10.406149 9.474138 7.730599 6.620093 9.126197 5.236101 4.228287 2.804960 10.237795 2.182992 9.448578 1.095873 7.818719 7.675113 6.973884 6.749285 5.415319 5.122342 4.422387 4.761725 2.583303 3.128551 10.334693 11.221310 10.201921 2.537189 3.091675 9.466052 10.438580 1.766182 0.000000 9.563387 10.961286 9.910746 8.525791 7.238332 9.807900 6.004530 4.707829 3.492694 11.054678 2.177487 10.112183 1.095682 8.621933 8.664159 7.343704 7.348457 6.172656 6.175269 4.868742 4.868114 3.776234 3.776050 11.153284 11.977342 11.166739 2.504662 2.504755 9.880947 10.831844 1.766488 1.766475 0.000000 0.995275 2.350244 4.299023 3.688130 3.866352 3.310532 4.956701 5.683597 6.955156 4.034502 7.909156 1.979857 9.218892 4.766358 3.396993 4.483444 3.064625 5.806161 4.793507 5.173927 6.120680 6.843554 7.584521 5.050881 4.300399 3.811701 7.551876 8.229727 5.193284 4.544957 9.739285 9.173775 9.954528 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8553333 0.2278785 0.2203224</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-9.89011 -9.88923 -9.87960 -9.87661 -9.87608 -9.87567 -9.87125 -9.86983 -1.03493 -0.94586 -0.82228 -0.72569 -0.70818 -0.68570 -0.64942 -0.61254 -0.59449 -0.54572 -0.52695 -0.50793 -0.50639 -0.46005 -0.42471 -0.42232 -0.41401 -0.40223 -0.39270 -0.38600 -0.37429 -0.36319 -0.35694 -0.35317 -0.35143 -0.33752 -0.32341 -0.31865 -0.30940 -0.30025 -0.28761 -0.28532 -0.27893 -0.27628 -0.26730 -0.26286 -0.24740 -0.23261 -0.18425</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.03842 0.03672 0.06792 0.09149 0.09624 0.10529 0.11344 0.11926 0.12416 0.12646 0.13630 0.14039 0.15149 0.15455 0.16223 0.16487 0.16908 0.17514 0.17958 0.18536 0.18825 0.19229 0.19701 0.20082 0.21039 0.21880 0.22326 0.23157 0.23540 0.24855 0.25062 0.26150 0.26300 0.26633 0.28391 0.28636 0.29221 0.30931 0.31379 0.31800 0.32590 0.34768 0.35057 0.36121 0.36717 0.37537 0.38803 0.39778 0.42287 0.43078 0.44804 0.45036 0.45636 0.47926 0.49328 0.50712 0.51283 0.52196 0.53101 0.53575 0.55284 0.56473 0.57792 0.59318 0.60767 0.63791 0.71009 0.71702 0.74013 0.76833 0.82013 0.82316 0.83201 0.85935 0.87229 0.89756 0.92679 0.95492 0.97322 0.98412 0.98699 0.99374 1.00151 1.02372 1.04201 1.04752 1.06635 1.08184 1.09180 1.09995 1.10747 1.12412 1.14798 1.18213 1.18752 1.20331 1.20972 1.21993 1.24892 1.26963 1.31875 1.35906 1.43809 1.45806 1.54133 1.62494 1.74108 22.42590 22.51650 22.57541 22.60225 22.63077 22.64603 22.66388 22.68576 22.70252 22.71388 31.49814 41.46476 41.55500</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="172">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="172">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="172">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="172">1.13231 0.85943 0.94999 0.87439 1.23988 1.05709 1.17127 0.46261 0.27134 0.40095 1.13245 0.85922 0.97353 0.82915 1.06368 1.21156 1.13784 0.29492 0.35273 0.35661 1.15936 0.83101 0.83682 0.82131 1.08322 1.04760 0.93798 0.34741 0.30638 0.23185 1.17429 0.81412 0.72306 0.65073 0.84963 0.90356 0.91105 0.03110 0.16901 0.20617 1.17426 0.81418 0.72159 0.62488 0.85695 0.90358 0.90980 0.03166 0.17231 0.16814 1.17440 0.81395 0.73455 0.50692 0.90538 0.84143 0.80381 0.02859 0.07748 -0.07238 1.17429 0.81420 0.72309 0.61655 0.87040 0.89568 0.89630 0.05052 0.17745 0.17392 1.17429 0.81420 0.72434 0.61081 0.86688 0.89807 0.89646 0.04772 0.17740 0.17487 1.17430 0.81422 0.72542 0.60417 0.86746 0.89688 0.89528 0.04487 0.16983 0.16871 1.17424 0.81418 0.72641 0.69874 0.89748 0.90679 0.91746 0.18680 0.21276 0.21960 1.17429 0.81427 0.72490 0.59890 0.86130 0.90026 0.89841 0.04395 0.17435 0.16954 1.17463 0.81377 0.81256 0.21769 0.77689 0.91437 0.75614 0.13639 0.11882 0.13620 1.17423 0.81433 0.72652 0.67228 0.88728 0.91720 0.91404 0.16050 0.22536 0.21875 0.51482 0.28515 0.50975 0.26990 0.51079 0.26361 0.51344 0.26781 0.51590 0.29381 0.51558 0.28813 0.51501 0.28898 0.51500 0.28783 0.51518 0.29301 0.51523 0.29396 0.51312 0.26146 0.51254 0.25094 0.51258 0.25738 0.51507 0.28807 0.51506 0.28776 0.50946 0.22942 0.50441 0.21041 0.51526 0.27201 0.51525 0.27192 0.51582 0.26647 0.47134 0.15209</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0521 1.5384 -1.3132</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0233</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.5786 -75.5076 -82.6971</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.9763 -4.0720 6.3590</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.9841 6.0868 -1.1027 6.9763 -4.0720 6.3590</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">33.9906 -24.2883 5.9828 21.0093 24.0974 -5.6413 15.0790 -2.9391 -4.4180 18.1739</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6119.5026 -465.4392 -350.0817 109.7020 -48.0162 -53.6881 42.2168 13.1057 13.3220 -1063.7957 -1010.2415 -133.9265 67.8075 -24.9671 -1.8538</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="2.84584"
                                 y3="-1.401059"
                                 z3="-1.257874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.320441"
                                 y3="-1.573113"
                                 z3="1.00164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.625839"
                                 y3="1.027829"
                                 z3="1.489722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.233478"
                                 y3="0.891126"
                                 z3="-0.583131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.075521"
                                 y3="0.125105"
                                 z3="0.084833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.632115"
                                 y3="0.629804"
                                 z3="0.071544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.311559"
                                 y3="0.577077"
                                 z3="-0.423578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.478482"
                                 y3="-0.192004"
                                 z3="0.236197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.870901"
                                 y3="0.270951"
                                 z3="-0.248247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.733407"
                                 y3="1.378362"
                                 z3="-0.748424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.036822"
                                 y3="-0.496559"
                                 z3="0.416104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.960805"
                                 y3="-0.869034"
                                 z3="0.030445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.424734"
                                 y3="-0.024129"
                                 z3="-0.068598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.048465"
                                 y3="1.981553"
                                 z3="-0.497802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.287082"
                                 y3="0.646707"
                                 z3="-1.660993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.146685"
                                 y3="0.277398"
                                 z3="1.179215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.191427"
                                 y3="-0.96352"
                                 z3="-0.099835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.434538"
                                 y3="1.663536"
                                 z3="-0.228762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.366671"
                                 y3="0.450764"
                                 z3="-1.525622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.362762"
                                 y3="-1.277611"
                                 z3="0.034122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.4152"
                                 y3="-0.07387"
                                 z3="1.338194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.936058"
                                 y3="0.151407"
                                 z3="-1.350382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.987259"
                                 y3="1.356776"
                                 z3="-0.046939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.527132"
                                 y3="2.464672"
                                 z3="-0.712554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.734012"
                                 y3="1.201135"
                                 z3="-0.314695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.7387"
                                 y3="1.060414"
                                 z3="-1.804897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.921774"
                                 y3="-1.580851"
                                 z3="0.212118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.968217"
                                 y3="-0.379277"
                                 z3="1.517047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.853589"
                                 y3="2.008431"
                                 z3="1.66038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.07688"
                                 y3="0.362902"
                                 z3="2.124009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.575565"
                                 y3="1.050046"
                                 z3="0.150129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.529821"
                                 y3="-0.160539"
                                 z3="-1.161732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.240291"
                                 y3="-0.586895"
                                 z3="0.422121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.086436"
                                 y3="-2.366432"
                                 z3="-1.231252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                        </bondArray>
                        <formula concise="C10H21NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H21NO2/c1-3-4-5-6-7-8-10(2,11)9(12)13/h12H,3-8,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,9,8,7,5,4,12,6,3,1,2/CRV:9.3,13.1/rA:34OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s8;s6;s9;s1s2s6;s11;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s3;s3;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.315222 0.000000 3.673851 2.735981 0.000000 2.882551 3.597136 2.500816 0.000000 3.436089 3.775445 3.048401 1.540723 0.000000 2.436685 2.488316 1.472988 1.566229 2.605968 0.000000 4.679000 5.301885 4.400795 2.569299 1.544912 3.974983 0.000000 5.660607 6.010065 5.395685 3.952609 2.578062 5.178869 1.545477 0.000000 6.994968 7.528492 6.767646 5.152809 3.963138 6.520755 2.583541 1.545265 0.000000 2.961840 3.456078 2.521681 2.552325 3.955388 1.563819 5.118521 6.482522 7.700781 0.000000 8.109049 8.446636 7.886240 6.499292 5.160645 7.758866 3.966780 2.582677 1.545900 9.043692 0.000000 1.398583 1.252312 2.416563 2.541318 3.052234 1.535005 4.533262 5.485121 6.931770 2.500868 8.015578 0.000000 9.447426 9.925382 9.243801 7.729854 6.503778 9.081508 5.160622 3.961564 2.577094 10.277012 1.544160 9.424013 0.000000 3.905167 4.477260 2.710711 1.109298 2.175427 2.158548 2.747321 4.207429 5.214268 2.763252 6.633775 3.473030 7.749560 0.000000 2.604914 4.018926 3.444493 1.106526 2.188118 2.193418 2.879059 4.299098 5.361141 2.711568 6.753751 2.821309 7.903029 1.786551 0.000000 4.005254 3.678132 2.608787 2.159548 1.107217 2.743809 2.187517 2.828626 4.263647 4.218114 5.296233 3.248577 6.695634 2.555335 3.082804 0.000000 2.928891 3.372770 3.523992 2.181549 1.110244 2.919761 2.176515 2.799388 4.248347 4.295427 5.274356 2.774050 6.682591 3.092951 2.496099 1.782652 0.000000 5.363996 5.882143 4.454658 2.800090 2.178392 4.206715 1.110617 2.179228 2.806338 5.201829 4.249507 5.079384 5.270287 2.517701 3.239204 2.530621 3.092217 0.000000 4.609359 5.696679 5.036411 2.800532 2.186215 4.309672 1.110627 2.180202 2.816946 5.241685 4.258841 4.784376 5.285116 3.038520 2.664418 3.104262 2.541798 1.776869 0.000000 5.367870 5.772539 5.685066 4.244687 2.813434 5.346815 2.180455 1.110300 2.179968 6.695509 2.811858 5.339224 4.252221 4.747795 4.460693 3.166484 2.576913 3.095327 2.532248 0.000000 6.014943 5.937893 5.162246 4.235039 2.795388 5.251185 2.178439 1.110116 2.180541 6.653444 2.811016 5.589626 4.249459 4.426355 4.818843 2.590737 3.107074 2.536854 3.094526 1.775484 0.000000 6.957934 7.820662 7.203666 5.278253 4.260669 6.737331 2.815698 2.181671 1.110512 7.790280 2.179912 7.107370 2.804869 5.377899 5.255759 4.804532 4.454556 3.130841 2.592696 2.536573 3.097127 0.000000 7.467480 7.942685 6.797250 5.268816 4.247418 6.660228 2.812322 2.180663 1.110441 7.752498 2.179642 7.296287 2.801545 5.094324 5.561299 4.444997 4.779957 2.577507 3.142426 3.096054 2.537067 1.776090 0.000000 3.963006 4.391457 2.779724 2.784538 4.245353 2.186918 5.201870 6.635169 7.730387 1.106303 9.131488 3.462134 10.278544 2.534426 3.036833 4.448638 4.822329 5.049163 5.354084 7.018053 6.779460 7.839466 7.624733 0.000000 3.350551 3.380440 2.780350 3.524472 4.797812 2.212142 6.078670 7.366437 8.655298 1.104872 9.944115 2.747542 11.228511 3.771716 3.741822 4.912090 5.036563 6.186454 6.264801 7.525295 7.447746 8.794583 8.726768 1.792031 0.000000 2.674936 3.871312 3.477647 2.792401 4.226673 2.220582 5.258019 6.662430 7.807204 1.103292 9.185139 2.774234 10.367563 3.129594 2.490439 4.735041 4.425685 5.441539 5.149221 6.787945 7.002578 7.741756 7.928977 1.791624 1.797540 0.000000 7.907529 8.279946 8.087271 6.680585 5.281992 7.871974 4.253753 2.810542 2.178403 9.197376 1.109295 7.916737 2.181989 6.988451 6.857146 5.484309 5.159771 4.783433 4.448141 2.583056 3.133999 2.532540 3.093554 9.413038 10.062364 9.276229 0.000000 8.354861 8.390038 7.723366 6.669759 5.267345 7.802100 4.248739 2.806141 2.177881 9.161872 1.109296 8.082031 2.182166 6.770051 7.090935 5.167937 5.438527 4.439349 4.787268 3.129610 2.577432 3.093401 2.534209 9.232016 9.999311 9.429656 1.774479 0.000000 4.487860 3.671423 1.021065 2.984371 3.707684 2.115198 4.872382 5.941481 7.202808 2.640720 8.371485 3.308774 9.654426 2.813706 3.916599 3.248895 4.360957 4.698493 5.512487 6.375978 5.674497 7.655882 7.080733 2.508511 2.844054 3.700040 8.685428 8.179385 0.000000 3.821266 2.251042 1.023663 3.317493 3.636336 2.116995 5.078825 5.893540 7.342187 3.116578 8.335932 2.431903 9.758996 3.688955 4.196447 3.079933 3.876947 5.251673 5.750884 6.053810 5.565179 7.829267 7.456732 3.558968 3.065290 4.044852 8.450560 8.102025 1.724116 0.000000 9.836324 10.273119 9.298433 7.845003 6.715410 9.217600 5.316258 4.282077 2.842693 10.353265 2.197831 9.728286 1.106545 7.708006 8.078618 6.844315 7.064638 5.191347 5.504531 4.814473 4.470271 3.166399 2.613857 10.237670 11.320134 10.497918 3.108132 2.548529 9.597307 9.876136 0.000000 9.457862 10.183477 9.605651 7.855544 6.728005 9.278290 5.321579 4.285853 2.844379 10.386187 2.198073 9.591414 1.106613 7.903149 7.874318 7.088551 6.851830 5.491774 5.211931 4.476862 4.815313 2.619256 3.163800 10.403643 11.377414 10.360835 2.547658 3.108426 10.035792 10.166552 1.785662 0.000000 10.257450 10.622501 10.054235 8.660244 7.358112 9.953273 6.100811 4.781770 3.540915 11.209569 2.205328 10.212510 1.105732 8.726205 8.864380 7.475801 7.459539 6.260579 6.274540 4.941449 4.938004 3.821624 3.818389 11.248864 12.129463 11.323050 2.531318 2.530670 10.495495 10.499645 1.787573 1.787495 0.000000 0.995259 2.381160 4.374569 3.803314 4.123766 3.298653 5.353405 6.152224 7.505107 3.830819 8.496913 1.962107 9.864102 4.857597 3.535726 4.630586 3.410182 6.138797 5.277633 5.699164 6.490446 7.461175 8.080967 4.878814 4.035110 3.535221 8.175077 8.739529 5.249302 4.325175 10.340929 9.866265 10.608567 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7353834 0.2215610 0.2159920</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= 167 167 167 167 167 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 7260 NPrTT= 35847 LenC2= 6380 LenP2D= 20795.</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= 172 RedAO= T EigKep= 1.48D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 167 167 167 167 167 MxSgAt= 34 MxSgA2= 34.</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">-597.651216464777</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.805295384649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154078919873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.979060533253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173765148604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.064704328449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.914356204804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.970655973968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.905951645520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.075657305320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105001331352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.075993544726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000336239406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.076192207691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198662965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.076212605705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020398015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.076170294220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000042311485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.076170087191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000207029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.076170421628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000334436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.076170440756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.076170449873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.076170450192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.076170450199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.076170450212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-598.076170450</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.955196051911e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.038964635934e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.023161587353e+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=113383087.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109434 IEndB=      109434 NGot=   402653184 MDV=   291858870</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858870 LenY=   291828845</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=  14878 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">2.04845030e-02 6.05233858e-01 -5.16653497e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 7 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">-0.017613104 -0.005847754 -0.023967800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047972563 -0.024110465 0.042825492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000352042 -0.001583667 -0.003614272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001089386 -0.005830797 -0.002019618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000257542 0.001381510 0.001574390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001387604 -0.004390646 0.005851804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002160164 -0.004813892 0.003240698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000612096 0.004183154 -0.004327639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000386033 -0.004439572 0.004477570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007308547 0.002717347 -0.006313158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001140484 0.000244453 -0.000312713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035128983 0.025582069 -0.026896183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005431332 -0.002317719 0.001932667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001304852 0.002500410 0.002556495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000588702 0.000753931 0.003096377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000741306 0.001470970 -0.001642971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001253617 0.001935221 -0.001485780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000356990 0.002203884 0.001304712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000279949 -0.001185867 -0.001729646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000123098 -0.001308489 -0.001408554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000050701 0.001451078 0.001220848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000072899 -0.001505863 -0.001666831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000166755 0.001852291 0.001445947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003611139 0.006273424 0.002572020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004183605 -0.002424384 0.003904877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000920877 -0.001883787 -0.005976482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000912018 -0.000742647 -0.000901095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000824357 0.000999257 0.000771100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007069577 0.011926648 0.001526332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007774163 -0.007451966 0.004035540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000276295 0.006850810 0.001113822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000433736 -0.001529430 -0.006754091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005990173 -0.003004788 0.002653124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003316604 0.002045275 0.002913019</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047972563</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009561949</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">-598.086723733615</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.086730803206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007069591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.086730794676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.086730855361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.086730860307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.086730864378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.086730864404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.086730864433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-598.086730864</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">5.949958156301e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.020376163473e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.014186838528e+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=113383087.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109434 IEndB=      109434 NGot=   402653184 MDV=   291858870</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858870 LenY=   291828845</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=  14878 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="172">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="172">-18.816052 -18.772679 -13.968366 -10.038723 -9.957901 -9.894147 -9.888455 -9.882350 -9.879565 -9.879388 -9.878595 -9.875266 -9.874766 -1.022945 -0.941929 -0.812703 -0.720858 -0.702738 -0.681016 -0.646019 -0.609946 -0.593775 -0.546023 -0.523228 -0.506380 -0.504177 -0.460300 -0.424841 -0.417727 -0.416176 -0.404868 -0.388541 -0.383909 -0.372263 -0.363154 -0.357552 -0.350418 -0.349426 -0.338816 -0.324378 -0.318708 -0.306693 -0.302225 -0.287166 -0.282382 -0.280599 -0.271374 -0.268792 -0.264665 -0.254909 -0.237135 -0.175633 -0.055205 0.030415 0.071683 0.091122 0.095348 0.106726 0.109648 0.112755 0.120389 0.126491 0.136128 0.144340 0.150386 0.152124 0.158775 0.164872 0.168837 0.174842 0.180916 0.182425 0.186468 0.189040 0.197400 0.203398 0.206065 0.210409 0.211468 0.226996 0.233091 0.243064 0.247138 0.256588 0.256963 0.271086 0.275522 0.285390 0.291160 0.304732 0.313583 0.314624 0.321076 0.345349 0.348909 0.354781 0.359650 0.367774 0.391697 0.398506 0.415429 0.427922 0.431720 0.446614 0.455140 0.464298 0.480908 0.495339 0.502776 0.508176 0.521463 0.530050 0.533655 0.567677 0.576805 0.597013 0.606072 0.635260 0.647970 0.695252 0.743708 0.773545 0.793659 0.820717 0.836292 0.854121 0.859277 0.881663 0.916010 0.949589 0.970396 0.977211 0.986740 0.995750 1.000922 1.022145 1.030198 1.048324 1.061984 1.067166 1.087924 1.089538 1.120548 1.129902 1.142150 1.164741 1.181407 1.191603 1.195003 1.216381 1.234131 1.253266 1.292510 1.323322 1.419910 1.448881 1.547429 1.633471 1.723673 22.410163 22.513220 22.573396 22.595957 22.620939 22.638110 22.656149 22.676995 22.694878 22.705714 31.514228 41.460803 41.536098</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="172">29.115983 29.117023 22.048681 15.956404 15.960412 15.956076 15.957063 15.958937 15.958195 15.958409 15.957997 15.957394 15.957743 2.505707 2.845936 1.726085 1.349632 1.478304 1.453993 1.389016 1.554916 1.548550 1.527707 1.632695 1.308784 1.168494 1.297205 1.988372 1.131247 1.365271 1.373084 1.062681 1.394093 1.162525 1.338757 1.387418 1.261430 1.163533 1.288295 1.539164 1.089745 1.367405 1.377402 1.114799 1.272925 2.330324 1.173257 1.077887 1.014827 1.521264 2.366614 1.688247 2.325903 1.520993 1.265270 1.020610 0.946563 1.032836 1.446457 1.405528 1.377549 1.194410 1.163824 1.444939 1.044388 1.250860 1.124105 1.161288 1.210596 1.449038 1.300093 1.027044 1.177119 1.087092 1.286135 1.206939 1.171153 1.454022 1.148095 1.345847 1.501094 1.530322 1.308767 1.418186 1.935299 1.496610 1.671659 1.370097 1.643616 1.690093 1.454762 1.042488 1.215981 1.451676 1.556498 1.888720 1.714020 2.055457 1.951444 1.823735 2.067739 1.887068 1.903700 2.253711 2.043262 1.984536 2.601570 2.267763 2.243340 2.529364 2.284868 2.339943 1.760853 2.107194 1.759778 1.934588 2.423520 2.169787 2.172159 2.490696 2.213230 2.604228 2.779849 2.657876 2.475107 3.046773 2.931914 2.808645 3.115981 3.026996 2.982547 3.007956 3.053444 2.741336 2.953656 2.848542 2.917267 2.800419 3.011245 2.688726 2.585198 2.582924 2.580459 2.668816 2.631791 2.582122 2.586501 2.657222 2.557022 2.888694 2.769894 2.661883 2.871110 2.749679 3.225749 3.218818 2.928764 4.815930 5.157843 57.404775 57.414550 57.414068 57.411628 57.406333 57.394459 57.389520 57.379619 57.377957 57.373865 80.072332 105.853294 105.841063</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.949958156301D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2056.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-20T09:12:46.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N 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="34">-0.419246 -0.211692 -0.602949 -0.432725 -0.377350 0.185875 -0.392403 -0.385038 -0.361128 -0.754469 -0.360169 0.142544 -0.710493 0.200030 0.220350 0.225600 0.218750 0.190284 0.196292 0.196004 0.197162 0.191810 0.190805 0.225419 0.236526 0.230033 0.196866 0.197178 0.261120 0.285183 0.212728 0.212824 0.217703 0.376575</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-9.89415 -9.88845 -9.88235 -9.87956 -9.87939 -9.87860 -9.87527 -9.87477 -1.02295 -0.94193 -0.81270 -0.72086 -0.70274 -0.68102 -0.64602 -0.60995 -0.59377 -0.54602 -0.52323 -0.50638 -0.50418 -0.46030 -0.42484 -0.41773 -0.41618 -0.40487 -0.38854 -0.38391 -0.37226 -0.36315 -0.35755 -0.35042 -0.34943 -0.33882 -0.32438 -0.31871 -0.30669 -0.30222 -0.28717 -0.28238 -0.28060 -0.27137 -0.26879 -0.26466 -0.25491 -0.23714 -0.17563</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.05521 0.03041 0.07168 0.09112 0.09535 0.10673 0.10965 0.11276 0.12039 0.12649 0.13613 0.14434 0.15039 0.15212 0.15877 0.16487 0.16884 0.17484 0.18092 0.18242 0.18647 0.18904 0.19740 0.20340 0.20606 0.21041 0.21147 0.22700 0.23309 0.24306 0.24714 0.25659 0.25696 0.27109 0.27552 0.28539 0.29116 0.30473 0.31358 0.31462 0.32108 0.34535 0.34891 0.35478 0.35965 0.36777 0.39170 0.39851 0.41543 0.42792 0.43172 0.44661 0.45514 0.46430 0.48091 0.49534 0.50278 0.50818 0.52146 0.53005 0.53366 0.56768 0.57680 0.59701 0.60607 0.63526 0.64797 0.69525 0.74371 0.77354 0.79366 0.82072 0.83629 0.85412 0.85928 0.88166 0.91601 0.94959 0.97040 0.97721 0.98674 0.99575 1.00092 1.02215 1.03020 1.04832 1.06198 1.06717 1.08792 1.08954 1.12055 1.12990 1.14215 1.16474 1.18141 1.19160 1.19500 1.21638 1.23413 1.25327 1.29251 1.32332 1.41991 1.44888 1.54743 1.63347 1.72367 22.41016 22.51322 22.57340 22.59596 22.62094 22.63811 22.65615 22.67699 22.69488 22.70571 31.51423 41.46080 41.53610</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="172">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="172">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="172">-18.81605 -18.77268 -13.96837 -10.03872 -9.95790 -9.89415 -9.88845 -9.88235 -9.87956 -9.87939 -9.87860 -9.87527 -9.87477 -1.02295 -0.94193 -0.81270 -0.72086 -0.70274 -0.68102 -0.64602 -0.60995 -0.59377 -0.54602 -0.52323 -0.50638 -0.50418 -0.46030 -0.42484 -0.41773 -0.41618 -0.40487 -0.38854 -0.38391 -0.37226 -0.36315 -0.35755 -0.35042 -0.34943 -0.33882 -0.32438 -0.31871 -0.30669 -0.30222 -0.28717 -0.28238 -0.28060 -0.27137 -0.26879 -0.26466 -0.25491 -0.23714 -0.17563 -0.05521 0.03041 0.07168 0.09112 0.09535 0.10673 0.10965 0.11276 0.12039 0.12649 0.13613 0.14434 0.15039 0.15212 0.15877 0.16487 0.16884 0.17484 0.18092 0.18242 0.18647 0.18904 0.19740 0.20340 0.20606 0.21041 0.21147 0.22700 0.23309 0.24306 0.24714 0.25659 0.25696 0.27109 0.27552 0.28539 0.29116 0.30473 0.31358 0.31462 0.32108 0.34535 0.34891 0.35478 0.35965 0.36777 0.39170 0.39851 0.41543 0.42792 0.43172 0.44661 0.45514 0.46430 0.48091 0.49534 0.50278 0.50818 0.52146 0.53005 0.53366 0.56768 0.57680 0.59701 0.60607 0.63526 0.64797 0.69525 0.74371 0.77354 0.79366 0.82072 0.83629 0.85412 0.85928 0.88166 0.91601 0.94959 0.97040 0.97721 0.98674 0.99575 1.00092 1.02215 1.03020 1.04832 1.06198 1.06717 1.08792 1.08954 1.12055 1.12990 1.14215 1.16474 1.18141 1.19160 1.19500 1.21638 1.23413 1.25327 1.29251 1.32332 1.41991 1.44888 1.54743 1.63347 1.72367 22.41016 22.51322 22.57340 22.59596 22.62094 22.63811 22.65615 22.67699 22.69488 22.70571 31.51423 41.46080 41.53610</array>
                        <matrix cols="172"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="172">0.58055 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09654 0.08718 0.00550 0.00383 -0.00955 -0.00907 -0.00293 -0.01154 -0.00871 0.00436 0.00500 0.00015 -0.00047 -0.00739 -0.02598 -0.01511 0.00200 0.01153 0.00323 -0.02138 0.01268 0.02017 -0.02548 -0.00688 0.00332 0.00736 0.02058 0.00345 0.00901 0.00692 0.00076 0.00414 0.00126 0.00117 0.00145 -0.00055 -0.00090 -0.00567 -0.00112 0.00016 0.05352 0.00591 0.00114 0.00038 -0.00013 0.00433 -0.00957 -0.01203 -0.00120 0.00524 -0.01465 0.01048 -0.00362 -0.00006 0.00933 -0.00099 0.02153 0.00700 0.00029 0.00368 0.00085 0.00603 -0.00538 0.00146 -0.00724 0.00272 0.00517 0.00155 -0.00439 0.01463 0.00163 0.02146 0.00031 0.00950 -0.00003 0.00446 0.00515 0.00869 -0.00151 0.00236 -0.00450 0.00288 -0.00422 0.00016 0.00002 0.00072 -0.00625 -0.00564 -0.00043 -0.00533 -0.00321 0.00361 -0.00405 0.00699 -0.00825 -0.00738 0.00310 -0.00378 -0.00058 0.00913 -0.00793 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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N 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="34">-0.417548 -0.241614 -0.657859 -0.383190 -0.373583 0.216468 -0.382258 -0.376324 -0.353834 -0.732763 -0.356726 0.115296 -0.697003 0.194444 0.213925 0.234425 0.195205 0.188942 0.189402 0.189583 0.193142 0.186986 0.187002 0.215068 0.228017 0.239728 0.194754 0.195497 0.269944 0.310609 0.209426 0.209209 0.214614 0.381016</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.18009225e-01 3.63498552e-01 -5.26804641e-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">0.8083 0.9239 -1.3390</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8166</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.6241 -76.6644 -83.9837</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.1074 -3.6675 5.8319</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.2001 3.7597 -3.5596 4.1074 -3.6675 5.8319</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">63.4371 -22.2552 7.0465 27.9341 5.8320 -6.2742 11.2197 -3.4869 -9.0972 18.9523</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6100.1572 -474.0215 -376.8231 17.3122 -38.9322 -61.4802 60.2826 36.8451 19.5771 -1046.1808 -1057.7240 -151.3222 82.3500 -31.3129 -0.7674</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">-598.0867309</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.392E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.622E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.148734,2.7952103,-2.6464763,3.0537353,-2.7267114,4.3358932</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H21N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3180092 0.3634986 -0.5268046</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="2.84583994"
                        y3="-1.40105917"
                        z3="-1.25787376">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002863 -0.000003078 -0.000002468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000730 0.000028363 -0.000007835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000033637 -0.000001053 -0.000018247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000035744 0.000006392 -0.000017215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000011295 -0.000013571 0.000008927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000081672 -0.000034500 0.000009961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001692 -0.000001474 -0.000000142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001052 0.000000450 0.000000839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000389 0.000000519 -0.000000150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000068626 0.000036348 -0.000059967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001424 0.000003341 0.000000214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001920 -0.000015569 0.000035328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006073 0.000000613 -0.000000637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002288 -0.000005409 -0.000001000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000010689 -0.000008238 -0.000000702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004072 0.000011017 -0.000003576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000676 -0.000001049 -0.000001801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000114 0.000000767 -0.000003123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000385 -0.000004626 -0.000004194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000691 -0.000000964 0.000003850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000764 0.000005229 0.000001948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001256 -0.000004249 -0.000002994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000150 0.000002085 -0.000003441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000008122 -0.000008673 0.000004494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004570 -0.000006029 0.000008651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000010689 -0.000014752 0.000007259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000304 0.000000225 0.000003980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000488 0.000005758 0.000002256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000022995 0.000014700 0.000012207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000021071 0.000002254 0.000024531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000428 0.000004924 -0.000003190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000290 -0.000003209 -0.000003693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001714 0.000001049 0.000002685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003540 0.000002409 0.000007245</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.32044079"
                        y3="-1.5731131"
                        z3="1.00164045"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.62583945"
                        y3="1.02782881"
                        z3="1.48972177"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.2334777"
                        y3="0.89112583"
                        z3="-0.58313141"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.07552095"
                        y3="0.12510495"
                        z3="0.08483325"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.63211453"
                        y3="0.62980357"
                        z3="0.07154365"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.31155895"
                        y3="0.57707721"
                        z3="-0.42357798"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.47848246"
                        y3="-0.19200445"
                        z3="0.23619681"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.8709009"
                        y3="0.27095119"
                        z3="-0.24824712"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.73340654"
                        y3="1.37836198"
                        z3="-0.7484241"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.03682169"
                        y3="-0.49655888"
                        z3="0.41610448"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.96080466"
                        y3="-0.86903427"
                        z3="0.03044541"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.42473444"
                        y3="-0.02412864"
                        z3="-0.06859821"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.04846468"
                        y3="1.98155281"
                        z3="-0.49780206"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.28708245"
                        y3="0.64670734"
                        z3="-1.66099342"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.14668487"
                        y3="0.27739848"
                        z3="1.1792153"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.19142726"
                        y3="-0.96352007"
                        z3="-0.09983458"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.4345381"
                        y3="1.66353581"
                        z3="-0.2287622"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.36667083"
                        y3="0.45076443"
                        z3="-1.52562157"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.36276244"
                        y3="-1.27761082"
                        z3="0.03412225"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.41520021"
                        y3="-0.07387029"
                        z3="1.33819364"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.93605817"
                        y3="0.15140727"
                        z3="-1.35038183"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.98725892"
                        y3="1.35677577"
                        z3="-0.04693938"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.52713223"
                        y3="2.46467223"
                        z3="-0.71255359"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.73401193"
                        y3="1.2011348"
                        z3="-0.3146955"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.73869959"
                        y3="1.06041429"
                        z3="-1.80489684"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.92177379"
                        y3="-1.58085065"
                        z3="0.21211751"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.96821661"
                        y3="-0.37927748"
                        z3="1.51704734"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.85358852"
                        y3="2.00843098"
                        z3="1.66037954"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.07687984"
                        y3="0.36290248"
                        z3="2.12400929"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.5755652"
                        y3="1.05004584"
                        z3="0.15012882"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.52982063"
                        y3="-0.16053915"
                        z3="-1.16173241"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.24029085"
                        y3="-0.58689532"
                        z3="0.42212051"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.08643626"
                        y3="-2.3664318"
                        z3="-1.23125207"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H21NO2/c1-3-4-5-6-7-8-10(2,11)9(12)13/h12H,3-8,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,9,8,7,5,4,12,6,3,1,2/CRV:9.3,13.1/rA:34OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s8;s6;s9;s1s2s6;s11;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s3;s3;s13;s13;s13;s1;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000232322</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H21NO2)]</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="2.84584"
                        y3="-1.40106"
                        z3="-1.25787"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.32044"
                        y3="-1.57311"
                        z3="1.00164"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.62584"
                        y3="1.02783"
                        z3="1.48972"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.23348"
                        y3="0.89113"
                        z3="-0.58313"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.07552"
                        y3="0.12511"
                        z3="0.08483"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.63212"
                        y3="0.6298"
                        z3="0.07154"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.31156"
                        y3="0.57708"
                        z3="-0.42358"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.47848"
                        y3="-0.1920"
                        z3="0.2362"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.8709"
                        y3="0.27095"
                        z3="-0.24825"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.73341"
                        y3="1.37836"
                        z3="-0.74842"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.03682"
                        y3="-0.49656"
                        z3="0.4161"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.96081"
                        y3="-0.86903"
                        z3="0.03045"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.42473"
                        y3="-0.02413"
                        z3="-0.0686"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.04846"
                        y3="1.98155"
                        z3="-0.4978"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.28708"
                        y3="0.64671"
                        z3="-1.66099"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.14669"
                        y3="0.2774"
                        z3="1.17922"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.19143"
                        y3="-0.96352"
                        z3="-0.09984"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.43454"
                        y3="1.66354"
                        z3="-0.22876"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.36667"
                        y3="0.45076"
                        z3="-1.52562"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.36276"
                        y3="-1.27761"
                        z3="0.03412"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.4152"
                        y3="-0.07387"
                        z3="1.33819"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.93606"
                        y3="0.15141"
                        z3="-1.35038"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.98726"
                        y3="1.35678"
                        z3="-0.04694"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.52713"
                        y3="2.46467"
                        z3="-0.71255"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.73401"
                        y3="1.20114"
                        z3="-0.3147"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.7387"
                        y3="1.06041"
                        z3="-1.8049"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.92177"
                        y3="-1.58085"
                        z3="0.21212"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.96822"
                        y3="-0.37928"
                        z3="1.51705"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.85359"
                        y3="2.00843"
                        z3="1.66038"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.07688"
                        y3="0.3629"
                        z3="2.12401"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.57557"
                        y3="1.05005"
                        z3="0.15013"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.52982"
                        y3="-0.16054"
                        z3="-1.16173"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.24029"
                        y3="-0.5869"
                        z3="0.42212"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.08644"
                        y3="-2.36643"
                        z3="-1.23125"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
               </bondArray>
               <formula concise="C10H21NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</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/C10H21NO2/c1-3-4-5-6-7-8-10(2,11)9(12)13/h12H,3-8,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,9,8,7,5,4,12,6,3,1,2/CRV:9.3,13.1/rA:34OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s8;s6;s9;s1s2s6;s11;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s3;s3;s13;s13;s13;s1;/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-29294.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=000232322-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000232322</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 14 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="34">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="34">0 0 2 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="34">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">0.000107 0.000023 0.056717 0.016376</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">-2.197951e-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">813.1067753020</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">396</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="2.84584"
                                 y3="-1.401059"
                                 z3="-1.257874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.320441"
                                 y3="-1.573113"
                                 z3="1.00164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.625839"
                                 y3="1.027829"
                                 z3="1.489722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.233478"
                                 y3="0.891126"
                                 z3="-0.583131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.075521"
                                 y3="0.125105"
                                 z3="0.084833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.632115"
                                 y3="0.629804"
                                 z3="0.071544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.311559"
                                 y3="0.577077"
                                 z3="-0.423578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.478482"
                                 y3="-0.192004"
                                 z3="0.236197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.870901"
                                 y3="0.270951"
                                 z3="-0.248247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.733407"
                                 y3="1.378362"
                                 z3="-0.748424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.036822"
                                 y3="-0.496559"
                                 z3="0.416104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.960805"
                                 y3="-0.869034"
                                 z3="0.030445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.424734"
                                 y3="-0.024129"
                                 z3="-0.068598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.048465"
                                 y3="1.981553"
                                 z3="-0.497802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.287082"
                                 y3="0.646707"
                                 z3="-1.660993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.146685"
                                 y3="0.277398"
                                 z3="1.179215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.191427"
                                 y3="-0.96352"
                                 z3="-0.099835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.434538"
                                 y3="1.663536"
                                 z3="-0.228762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.366671"
                                 y3="0.450764"
                                 z3="-1.525622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.362762"
                                 y3="-1.277611"
                                 z3="0.034122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.4152"
                                 y3="-0.07387"
                                 z3="1.338194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.936058"
                                 y3="0.151407"
                                 z3="-1.350382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.987259"
                                 y3="1.356776"
                                 z3="-0.046939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.527132"
                                 y3="2.464672"
                                 z3="-0.712554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.734012"
                                 y3="1.201135"
                                 z3="-0.314695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.7387"
                                 y3="1.060414"
                                 z3="-1.804897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.921774"
                                 y3="-1.580851"
                                 z3="0.212118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.968217"
                                 y3="-0.379277"
                                 z3="1.517047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.853589"
                                 y3="2.008431"
                                 z3="1.66038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.07688"
                                 y3="0.362902"
                                 z3="2.124009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.575565"
                                 y3="1.050046"
                                 z3="0.150129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.529821"
                                 y3="-0.160539"
                                 z3="-1.161732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.240291"
                                 y3="-0.586895"
                                 z3="0.422121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.086436"
                                 y3="-2.366432"
                                 z3="-1.231252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                        </bondArray>
                        <formula concise="C10H21NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H21NO2/c1-3-4-5-6-7-8-10(2,11)9(12)13/h12H,3-8,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,9,8,7,5,4,12,6,3,1,2/CRV:9.3,13.1/rA:34OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s8;s6;s9;s1s2s6;s11;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s3;s3;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.315222 0.000000 3.673851 2.735982 0.000000 2.882551 3.597136 2.500815 0.000000 3.436089 3.775445 3.048401 1.540723 0.000000 2.436685 2.488316 1.472987 1.566229 2.605968 0.000000 4.679000 5.301885 4.400795 2.569299 1.544911 3.974983 0.000000 5.660607 6.010064 5.395684 3.952609 2.578061 5.178869 1.545477 0.000000 6.994968 7.528492 6.767646 5.152810 3.963138 6.520756 2.583541 1.545265 0.000000 2.961840 3.456077 2.521682 2.552326 3.955389 1.563819 5.118522 6.482522 7.700782 0.000000 8.109049 8.446636 7.886240 6.499292 5.160645 7.758867 3.966780 2.582678 1.545900 9.043692 0.000000 1.398583 1.252312 2.416564 2.541318 3.052234 1.535005 4.533262 5.485120 6.931770 2.500868 8.015579 0.000000 9.447426 9.925381 9.243801 7.729854 6.503778 9.081508 5.160622 3.961564 2.577093 10.277012 1.544159 9.424013 0.000000 3.905167 4.477259 2.710710 1.109298 2.175427 2.158548 2.747321 4.207429 5.214269 2.763252 6.633776 3.473030 7.749560 0.000000 2.604914 4.018926 3.444493 1.106526 2.188117 2.193418 2.879059 4.299097 5.361141 2.711569 6.753751 2.821309 7.903028 1.786551 0.000000 4.005254 3.678131 2.608786 2.159547 1.107217 2.743809 2.187517 2.828626 4.263647 4.218114 5.296234 3.248577 6.695633 2.555335 3.082803 0.000000 2.928891 3.372770 3.523993 2.181549 1.110244 2.919762 2.176515 2.799387 4.248347 4.295428 5.274356 2.774050 6.682591 3.092951 2.496098 1.782652 0.000000 5.363996 5.882143 4.454657 2.800090 2.178392 4.206715 1.110617 2.179228 2.806339 5.201829 4.249507 5.079384 5.270287 2.517702 3.239204 2.530621 3.092217 0.000000 4.609359 5.696679 5.036411 2.800533 2.186215 4.309673 1.110627 2.180202 2.816946 5.241686 4.258841 4.784377 5.285115 3.038521 2.664418 3.104262 2.541798 1.776870 0.000000 5.367870 5.772539 5.685065 4.244687 2.813433 5.346815 2.180455 1.110301 2.179968 6.695509 2.811859 5.339224 4.252221 4.747796 4.460692 3.166483 2.576913 3.095328 2.532248 0.000000 6.014943 5.937893 5.162245 4.235039 2.795388 5.251185 2.178439 1.110116 2.180542 6.653444 2.811017 5.589626 4.249459 4.426355 4.818843 2.590737 3.107074 2.536854 3.094527 1.775485 0.000000 6.957934 7.820662 7.203666 5.278254 4.260669 6.737331 2.815698 2.181672 1.110512 7.790280 2.179911 7.107370 2.804869 5.377899 5.255758 4.804532 4.454555 3.130841 2.592696 2.536573 3.097128 0.000000 7.467480 7.942685 6.797249 5.268816 4.247418 6.660228 2.812323 2.180664 1.110441 7.752498 2.179643 7.296288 2.801545 5.094324 5.561299 4.444998 4.779957 2.577508 3.142426 3.096055 2.537067 1.776091 0.000000 3.963005 4.391456 2.779724 2.784537 4.245353 2.186917 5.201870 6.635168 7.730387 1.106303 9.131488 3.462134 10.278543 2.534425 3.036833 4.448638 4.822329 5.049163 5.354084 7.018052 6.779460 7.839466 7.624733 0.000000 3.350551 3.380440 2.780351 3.524472 4.797812 2.212142 6.078670 7.366437 8.655298 1.104871 9.944115 2.747542 11.228510 3.771715 3.741822 4.912090 5.036564 6.186454 6.264801 7.525294 7.447745 8.794583 8.726768 1.792031 0.000000 2.674936 3.871312 3.477648 2.792402 4.226673 2.220582 5.258020 6.662430 7.807204 1.103292 9.185140 2.774233 10.367563 3.129594 2.490440 4.735041 4.425685 5.441539 5.149221 6.787944 7.002579 7.741756 7.928978 1.791624 1.797540 0.000000 7.907530 8.279946 8.087271 6.680585 5.281992 7.871975 4.253753 2.810543 2.178403 9.197377 1.109295 7.916738 2.181988 6.988452 6.857146 5.484309 5.159771 4.783434 4.448141 2.583056 3.133999 2.532540 3.093555 9.413038 10.062365 9.276230 0.000000 8.354862 8.390038 7.723366 6.669760 5.267346 7.802100 4.248739 2.806141 2.177880 9.161873 1.109296 8.082032 2.182165 6.770051 7.090934 5.167937 5.438527 4.439349 4.787268 3.129611 2.577432 3.093401 2.534208 9.232016 9.999311 9.429657 1.774479 0.000000 4.487860 3.671423 1.021065 2.984371 3.707685 2.115198 4.872383 5.941481 7.202809 2.640720 8.371486 3.308774 9.654426 2.813707 3.916600 3.248896 4.360958 4.698494 5.512489 6.375979 5.674497 7.655882 7.080734 2.508512 2.844053 3.700041 8.685429 8.179385 0.000000 3.821266 2.251042 1.023663 3.317493 3.636336 2.116994 5.078825 5.893539 7.342187 3.116578 8.335933 2.431903 9.758995 3.688955 4.196446 3.079933 3.876947 5.251673 5.750884 6.053810 5.565179 7.829267 7.456733 3.558968 3.065289 4.044852 8.450560 8.102026 1.724116 0.000000 9.836324 10.273119 9.298432 7.845003 6.715409 9.217600 5.316258 4.282077 2.842692 10.353265 2.197831 9.728286 1.106546 7.708006 8.078618 6.844315 7.064638 5.191347 5.504531 4.814473 4.470271 3.166399 2.613857 10.237669 11.320133 10.497919 3.108132 2.548528 9.597307 9.876136 0.000000 9.457862 10.183477 9.605651 7.855545 6.728006 9.278291 5.321579 4.285854 2.844379 10.386187 2.198072 9.591415 1.106613 7.903150 7.874318 7.088551 6.851830 5.491775 5.211931 4.476862 4.815314 2.619257 3.163800 10.403643 11.377415 10.360835 2.547659 3.108426 10.035792 10.166552 1.785662 0.000000 10.257450 10.622501 10.054234 8.660245 7.358112 9.953274 6.100811 4.781771 3.540915 11.209570 2.205328 10.212511 1.105732 8.726205 8.864380 7.475802 7.459539 6.260580 6.274540 4.941449 4.938004 3.821624 3.818389 11.248864 12.129463 11.323051 2.531318 2.530670 10.495495 10.499645 1.787573 1.787495 0.000000 0.995259 2.381159 4.374569 3.803314 4.123766 3.298654 5.353405 6.152224 7.505107 3.830819 8.496913 1.962107 9.864102 4.857597 3.535726 4.630586 3.410182 6.138797 5.277633 5.699163 6.490446 7.461175 8.080968 4.878814 4.035111 3.535221 8.175077 8.739529 5.249303 4.325174 10.340928 9.866266 10.608567 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H21NO2</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="-2.89067"
                                 y3="1.419841"
                                 z3="-1.288113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.354993"
                                 y3="1.676012"
                                 z3="0.965558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.67759"
                                 y3="-0.910973"
                                 z3="1.543686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.292527"
                                 y3="-0.858799"
                                 z3="-0.537888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.12632"
                                 y3="-0.078109"
                                 z3="0.097968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.686587"
                                 y3="-0.563803"
                                 z3="0.112224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.255365"
                                 y3="-0.558319"
                                 z3="-0.399119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.430527"
                                 y3="0.225069"
                                 z3="0.22841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.817566"
                                 y3="-0.265301"
                                 z3="-0.244353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.796608"
                                 y3="-1.332894"
                                 z3="-0.676372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.991733"
                                 y3="0.516689"
                                 z3="0.38781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.004412"
                                 y3="0.935031"
                                 z3="0.018813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.374194"
                                 y3="0.016874"
                                 z3="-0.084856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.115195"
                                 y3="-1.946839"
                                 z3="-0.414336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.348624"
                                 y3="-0.652627"
                                 z3="-1.623589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.194243"
                                 y3="-0.190692"
                                 z3="1.19735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.234955"
                                 y3="1.004066"
                                 z3="-0.125051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.37113"
                                 y3="-1.63802"
                                 z3="-0.166062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.307016"
                                 y3="-0.471852"
                                 z3="-1.50517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.321987"
                                 y3="1.303605"
                                 z3="-0.011898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.370767"
                                 y3="0.146836"
                                 z3="1.334152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.879211"
                                 y3="-0.185677"
                                 z3="-1.35029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.92674"
                                 y3="-1.344087"
                                 z3="-0.004806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.598182"
                                 y3="-2.418744"
                                 z3="-0.602474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.794148"
                                 y3="-1.132805"
                                 z3="-0.245538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.80377"
                                 y3="-1.05284"
                                 z3="-1.743505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.883847"
                                 y3="1.593837"
                                 z3="0.145637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.926652"
                                 y3="0.439308"
                                 z3="1.492488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.911861"
                                 y3="-1.883123"
                                 z3="1.750122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.121203"
                                 y3="-0.220463"
                                 z3="2.15548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.517995"
                                 y3="-1.049905"
                                 z3="0.171554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.475928"
                                 y3="0.113375"
                                 z3="-1.182549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.195813"
                                 y3="0.59068"
                                 z3="0.382405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.124056"
                                 y3="2.387323"
                                 z3="-1.29511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                        </bondArray>
                        <formula concise="C10H21NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H21NO2/c1-3-4-5-6-7-8-10(2,11)9(12)13/h12H,3-8,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,9,8,7,5,4,12,6,3,1,2/CRV:9.3,13.1/rA:34OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s8;s6;s9;s1s2s6;s11;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s3;s3;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7353835 0.2215610 0.2159920</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= 7260 NPrTT= 35847 LenC2= 6380 LenP2D= 20795.</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= 172 RedAO= T EigKep= 1.48D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 167 167 167 167 167 MxSgAt= 34 MxSgA2= 34.</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">-597.672293956441</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.819461840896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147167884455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.962637630776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143175789880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.720539602120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.242098028657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-597.936422461825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.215882859705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.085416025550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148993563726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.086268225446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000852199896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.086700105305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000431879859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.086720624954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020519649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.086709528314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011096640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.086708629868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000898446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.086709733695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001103827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.086709757012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.086709763716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.086709764551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.086709764567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.086709764565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-598.086709765</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.949958623804e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.020376217335e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.014186869888e+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=113383379.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109726 IEndB=      109726 NGot=   402653184 MDV=   291858578</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858578 LenY=   291828553</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=  14878 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652668 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=113283557.</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= 14878 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 6.24D-15 1.00D-09 XBig12= 1.22D+02 4.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 6.24D-15 1.00D-09 XBig12= 1.76D+01 9.88D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 6.24D-15 1.00D-09 XBig12= 3.26D-02 3.55D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">101 vectors produced by pass 3 Test12= 6.24D-15 1.00D-09 XBig12= 5.87D-06 1.80D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 4 Test12= 6.24D-15 1.00D-09 XBig12= 3.01D-10 1.87D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.24D-15 1.00D-09 XBig12= 1.61D-14 1.63D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 453 with 105 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 122.34 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">141.799 0.371 114.146 -1.284 1.815 111.072</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">170.862 -5.895 191.769 -8.191 6.857 206.023</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">PT1340.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-20T09:18:34.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.81605 -18.77268 -13.96836 -10.03872 -9.95790 -9.89415 -9.88845 -9.88235 -9.87956 -9.87939 -9.87859 -9.87527 -9.87477 -1.02295 -0.94193 -0.81270 -0.72086 -0.70274 -0.68102 -0.64602 -0.60995 -0.59378 -0.54602 -0.52323 -0.50638 -0.50418 -0.46030 -0.42484 -0.41773 -0.41618 -0.40487 -0.38854 -0.38391 -0.37226 -0.36316 -0.35755 -0.35042 -0.34943 -0.33882 -0.32438 -0.31871 -0.30669 -0.30222 -0.28717 -0.28238 -0.28060 -0.27137 -0.26879 -0.26466 -0.25491 -0.23713 -0.17563</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.05520 0.03041 0.07168 0.09112 0.09535 0.10673 0.10965 0.11275 0.12039 0.12649 0.13613 0.14434 0.15039 0.15212 0.15878 0.16487 0.16884 0.17484 0.18092 0.18242 0.18647 0.18904 0.19740 0.20340 0.20606 0.21041 0.21147 0.22700 0.23309 0.24306 0.24714 0.25659 0.25696 0.27109 0.27552 0.28539 0.29116 0.30473 0.31358 0.31462 0.32107 0.34535 0.34891 0.35478 0.35965 0.36777 0.39170 0.39850 0.41543 0.42792 0.43171 0.44662 0.45513 0.46430 0.48091 0.49534 0.50277 0.50817 0.52146 0.53005 0.53366 0.56768 0.57680 0.59701 0.60607 0.63526 0.64797 0.69525 0.74372 0.77355 0.79365 0.82072 0.83629 0.85412 0.85928 0.88166 0.91601 0.94959 0.97040 0.97721 0.98674 0.99575 1.00092 1.02215 1.03020 1.04832 1.06198 1.06716 1.08792 1.08954 1.12055 1.12990 1.14215 1.16474 1.18141 1.19160 1.19500 1.21638 1.23413 1.25327 1.29251 1.32332 1.41991 1.44889 1.54743 1.63347 1.72367 22.41016 22.51322 22.57340 22.59596 22.62094 22.63811 22.65615 22.67700 22.69488 22.70571 31.51423 41.46080 41.53610</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N 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="34">-0.417564 -0.241606 -0.657847 -0.383221 -0.373566 0.216484 -0.382234 -0.376303 -0.353815 -0.732762 -0.356713 0.115293 -0.696995 0.194443 0.213924 0.234423 0.195195 0.188930 0.189395 0.189570 0.193135 0.186978 0.186989 0.215063 0.228015 0.239721 0.194746 0.195492 0.269946 0.310617 0.209421 0.209205 0.214614 0.381028</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.036536 -0.241606 -0.077285 0.025146 0.056052 0.216484 -0.003910 0.006402 0.020152 -0.049963 0.033525 0.115293 -0.063754</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.22762387e-01 -3.79688530e-01 -5.12318345e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.41799198e+02 3.71150924e-01 1.14145861e+02 -1.28432643e+00 1.81527709e+00 1.11072408e+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">-8.5148 -0.0005 0.0006 0.0007 3.0292 6.1191 30.7969 37.3031 39.6141</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">29.7618 36.8011 39.5220 57.8054 78.8880 99.9638 119.1420 141.7706 160.3002 174.3839 196.4658 227.4673 235.2088 245.9862 257.6159 283.4456 358.4443 363.3717 398.9973 443.7129 487.6387 501.8851 535.7822 563.7407 600.5084 703.1751 721.1323 729.6294 733.5882 761.1925 822.2262 882.0085 888.4840 912.3234 943.1655 990.9204 999.9777 1006.5105 1035.2362 1046.0967 1059.8197 1070.7890 1081.0942 1084.8028 1118.5970 1126.0729 1188.3196 1212.1558 1223.2639 1238.5186 1251.3637 1265.1206 1276.4187 1283.8563 1292.6307 1296.3689 1309.8915 1337.3206 1346.0959 1354.7343 1355.3473 1380.4073 1389.1212 1446.6330 1461.5720 1462.0550 1466.0111 1468.5804 1475.8305 1476.8983 1477.2197 1483.3211 1487.9886 1600.8005 1656.7863 2947.4903 2950.1709 2956.4619 2961.3843 2967.8176 2970.8892 2975.4214 2979.5996 2983.6302 2993.7194 3012.6705 3026.7774 3035.9346 3054.0048 3067.4124 3069.6013 3076.3655 3097.5928 3480.5208 3519.5672 3622.3708</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">2.8415 1.9643 5.8736 3.6693 3.4830 1.7168 2.7488 2.1323 2.1785 1.4992 2.6031 1.1337 3.0005 1.0921 2.8120 2.9744 2.7560 3.5756 3.0492 2.8346 2.6075 3.2416 1.5844 2.8679 1.3323 3.4882 1.0649 2.1102 1.5268 1.2118 1.2784 2.0067 1.8563 1.3309 2.0249 1.2680 2.7352 2.0545 2.6723 3.0323 2.4911 1.4903 2.1024 2.3167 2.1188 2.4871 1.7594 1.5699 1.6251 1.8731 1.4807 1.4012 1.2492 1.0802 1.1321 1.1827 1.3007 1.6511 1.7193 1.6995 1.5517 1.2762 1.2176 1.0873 1.0693 1.0728 1.0526 1.0741 1.0772 1.0422 1.0762 1.0848 1.0909 1.4234 3.1086 1.0587 1.0587 1.0600 1.0623 1.0578 1.0375 1.0565 1.0393 1.0958 1.0989 1.1014 1.0998 1.1034 1.1029 1.1007 1.0993 1.0998 1.1004 1.0452 1.0641 1.0993</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0015 0.0016 0.0054 0.0072 0.0128 0.0101 0.0230 0.0253 0.0330 0.0269 0.0592 0.0346 0.0978 0.0389 0.1100 0.1408 0.2086 0.2782 0.2860 0.3288 0.3653 0.4811 0.2680 0.5370 0.2831 1.0162 0.3263 0.6619 0.4841 0.4137 0.5092 0.9198 0.8634 0.6527 1.0613 0.7336 1.6115 1.2263 1.6874 1.9551 1.6486 1.0068 1.4477 1.6063 1.5620 1.8581 1.4638 1.3591 1.4327 1.6928 1.3661 1.3213 1.1991 1.0491 1.1145 1.1710 1.3149 1.7398 1.8355 1.8377 1.6794 1.4328 1.3844 1.3407 1.3458 1.3511 1.3328 1.3648 1.3824 1.3394 1.3836 1.4063 1.4230 2.1491 5.0275 5.4191 5.4291 5.4591 5.4891 5.4896 5.3950 5.5106 5.4363 5.7475 5.8027 5.8896 5.9362 5.9921 6.0609 6.1018 6.1026 6.1325 6.2207 7.4596 7.7660 8.4990</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.3824 0.0053 1.8455 0.4229 0.2570 0.2489 0.1186 0.7603 2.8184 15.1390 3.4839 0.0015 0.3018 0.0859 4.4519 3.8911 3.3627 3.2694 1.2717 20.1872 25.2617 24.5296 146.2891 41.1490 152.2450 23.4871 13.4592 14.0160 14.0154 9.2719 0.8267 7.0571 4.4531 0.8865 0.8928 0.3070 0.7965 3.5268 107.6578 90.1190 8.1533 39.2570 0.5678 4.7843 5.6537 27.0607 1.2559 26.5522 1.1414 3.1336 3.3241 4.4277 2.7077 0.7262 0.0186 3.1221 0.9123 1.6497 7.6979 0.2974 2.5067 9.8901 10.9545 1.0614 0.0145 0.0412 7.9715 0.8243 2.7223 12.2227 9.7848 2.1971 24.1193 180.2236 122.2518 3.7305 1.7625 12.6802 20.2710 109.8752 32.1066 42.8204 53.7404 4.9852 2.7919 2.5857 10.0626 62.3559 73.7146 99.0109 55.3007 33.6659 26.3827 12.5029 27.8060 13.8737</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">8 8 7 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="9792">0.18 0.06 0.04 -0.06 -0.02 0.00 -0.09 -0.03 -0.02 0.00 -0.05 0.04 -0.01 -0.07 0.07 -0.02 0.00 -0.02 0.00 -0.10 0.11 -0.01 -0.02 0.01 -0.01 -0.05 0.06 -0.02 0.07 -0.09 -0.01 0.11 -0.13 0.04 0.01 0.01 -0.01 0.07 -0.08 -0.04 -0.05 0.07 0.04 -0.07 0.04 -0.04 -0.04 0.07 0.02 -0.07 0.04 0.01 -0.08 0.22 -0.01 -0.22 0.10 -0.03 -0.05 -0.11 0.00 0.11 0.02 -0.05 -0.24 0.04 0.04 0.00 0.24 -0.07 0.06 -0.12 -0.03 0.09 -0.11 0.03 0.11 -0.08 -0.06 0.06 -0.33 0.02 0.31 -0.11 -0.02 -0.06 -0.07 -0.21 -0.09 -0.04 0.04 0.13 0.13 -0.05 -0.14 -0.10 -0.02 0.20 -0.22 0.20 0.06 0.05 -0.06 0.02 0.03 -0.02 -0.03 0.05 0.06 -0.02 -0.01 0.00 0.03 -0.04 0.00 0.06 -0.08 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 0.07 -0.10 0.01 -0.04 0.04 0.01 -0.01 0.01 0.00 0.05 -0.07 -0.02 -0.01 0.03 0.01 -0.11 0.13 0.03 0.04 -0.05 -0.03 0.03 -0.04 -0.01 0.12 -0.07 0.01 0.05 -0.14 0.00 0.04 0.08 0.01 -0.10 -0.03 0.04 0.04 -0.27 -0.05 0.24 -0.09 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                        x3="3.527132"
                        y3="2.464672"
                        z3="-0.712554"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.734012"
                        y3="1.201135"
                        z3="-0.314695"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.7387"
                        y3="1.060414"
                        z3="-1.804897"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.921774"
                        y3="-1.580851"
                        z3="0.212118"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.968217"
                        y3="-0.379277"
                        z3="1.517047"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.853589"
                        y3="2.008431"
                        z3="1.66038"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.07688"
                        y3="0.362902"
                        z3="2.124009"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.575565"
                        y3="1.050046"
                        z3="0.150129"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.529821"
                        y3="-0.160539"
                        z3="-1.161732"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.240291"
                        y3="-0.586895"
                        z3="0.422121"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.086436"
                        y3="-2.366432"
                        z3="-1.231252"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H21NO2/c1-3-4-5-6-7-8-10(2,11)9(12)13/h12H,3-8,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,9,8,7,5,4,12,6,3,1,2/CRV:9.3,13.1/rA:34OO1NCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s8;s6;s9;s1s2s6;s11;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s3;s3;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
