<?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-KIMIK2102</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000142677</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.6376"
                        y3="1.1915"
                        z3="0.6400"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.1124"
                        y3="-1.8053"
                        z3="-0.0145"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.5562"
                        y3="0.0474"
                        z3="-1.1050"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.7739"
                        y3="-0.6750"
                        z3="-0.4414"/>
                  <atom elementType="C" id="a5" x3="4.1909" y3="0.4569" z3="0.0598"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.3726"
                        y3="-0.5149"
                        z3="0.1263"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.8562"
                        y3="-0.1800"
                        z3="0.4535"/>
                  <atom elementType="C"
                        id="a8"
                        x3="6.6943"
                        y3="0.1011"
                        z3="-0.3378"/>
                  <atom elementType="C" id="a9" x3="1.7107" y3="0.8256" z3="0.3471"/>
                  <atom elementType="C"
                        id="a10"
                        x3="7.8224"
                        y3="-0.9316"
                        z3="-0.3194"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.3845"
                        y3="0.2139"
                        z3="0.7761"/>
                  <atom elementType="C"
                        id="a12"
                        x3="9.1304"
                        y3="-0.3364"
                        z3="-0.8156"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.9014"
                        y3="0.7320"
                        z3="0.3735"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.2920"
                        y3="-0.5172"
                        z3="0.8417"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.7792"
                        y3="1.5208"
                        z3="-0.3608"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.5784"
                        y3="-0.9841"
                        z3="0.5717"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.0656"
                        y3="1.0539"
                        z3="-0.6308"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.4652"
                        y3="-0.1986"
                        z3="-0.1645"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.1118"
                        y3="0.8524"
                        z3="-0.9606"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.3943"
                        y3="1.3125"
                        z3="0.7156"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.1463"
                        y3="-1.3898"
                        z3="-0.4960"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.4819"
                        y3="-0.8789"
                        z3="1.1554"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.9229"
                        y3="-0.5588"
                        z3="1.4805"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.6540"
                        y3="-1.0397"
                        z3="-0.1964"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.5757"
                        y3="0.4964"
                        z3="-1.3539"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.9530"
                        y3="0.9469"
                        z3="0.3104"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.9194"
                        y3="1.7068"
                        z3="0.9666"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.6258"
                        y3="1.1959"
                        z3="-0.6823"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.9618"
                        y3="-1.3120"
                        z3="0.6991"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.5561"
                        y3="-1.7866"
                        z3="-0.9517"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.1978"
                        y3="-0.6596"
                        z3="0.1377"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.4394"
                        y3="-0.1052"
                        z3="1.8234"/>
                  <atom elementType="H"
                        id="a33"
                        x3="9.4423"
                        y3="0.5037"
                        z3="-0.1868"/>
                  <atom elementType="H"
                        id="a34"
                        x3="9.0328"
                        y3="0.0223"
                        z3="-1.8452"/>
                  <atom elementType="H"
                        id="a35"
                        x3="9.9231"
                        y3="-1.0907"
                        z3="-0.7924"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.6425"
                        y3="-1.1466"
                        z3="1.4422"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.4713"
                        y3="2.4966"
                        z3="-0.7256"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.8575"
                        y3="-1.9620"
                        z3="0.9559"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.7293"
                        y3="1.6929"
                        z3="-1.2077"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
               </bondArray>
               <formula concise="C 14 H 21 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.15469999999988</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H21NO3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,5,7,9,16,17,14,15,11,18,13,4,2,3,1/E:(8,9)(10,11)(16,17)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,16.1,17.1/rA:39OO1O1NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s8;s1s9;s10;s1;s13;s13;s14;s15;s4s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1796.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=000142677.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000142677</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">11 13 4 4 18 6 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 31 32 33 34 35 14 15 16 36 17 37 18 38 18 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4209 1.3709 1.2548 1.2547 1.42 1.5314 1.5304 1.0972 1.097 1.5303 1.0972 1.097 1.528 1.0967 1.0965 1.5295 1.0967 1.0966 1.5222 1.0972 1.0973 1.5203 1.0961 1.0962 1.0979 1.0962 1.0947 1.0947 1.0945 1.3901 1.3899 1.3949 1.0856 1.3949 1.0863 1.3948 1.0871 1.3949 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">11 2 2 3 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 1 1 1 9 9 31 10 10 10 33 33 34 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 4 4 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">13 3 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 33 34 35 34 35 35 14 15 15 16 36 36 17 37 37 18 38 38 18 39 39 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">116.8177 122.0323 118.9804 118.9872 113.4352 108.9504 109.0195 109.0494 109.4202 106.7489 113.444 108.797 109.1577 109.0931 109.3908 106.7389 111.2243 109.3672 109.5507 109.7631 109.6622 107.1845 111.1978 109.4313 109.5711 109.528 109.8564 107.1674 111.6579 110.2824 110.2083 109.2287 109.427 105.8653 111.4874 109.8338 109.9069 109.2518 109.0316 107.2275 108.8592 111.6768 109.1363 107.6979 110.0356 109.4173 110.983 111.012 110.2669 108.3119 108.0807 108.0803 119.6554 119.6489 120.6957 119.6529 122.6292 117.6939 119.6513 120.5429 119.8057 120.0007 117.9991 121.9991 120.0013 117.9719 122.0268 119.9973 120.0045 119.998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">13 13 13 11 11 2 2 3 3 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 1 1 15 15 1 1 14 14 13 13 36 36 13 13 37 37 14 14 38 38 15 15 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">11 11 11 13 13 18 18 18 18 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">9 31 32 14 15 16 17 16 17 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 1 31 32 1 31 32 1 31 32 33 34 35 33 34 35 33 34 35 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 4 17 4 17 4 16 4 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">150.807 32.0261 -89.0778 29.999 -150.0713 0.0028 179.8858 179.981 -0.1359 176.9563 55.3402 -60.7842 55.2916 -66.3245 177.5512 -60.8534 177.5305 61.4061 -179.0507 59.5495 -57.6545 -57.4414 -178.8412 63.9548 58.9818 -62.418 -179.6219 -177.055 -55.924 61.3083 -55.6045 65.5265 -177.2412 60.815 -178.054 -60.8217 -178.3115 -56.6747 59.8509 -57.1432 64.4936 -178.9809 60.3574 -178.0058 -61.4802 178.4421 -60.3141 57.4265 57.3678 178.6116 -63.6478 -60.0876 61.1561 178.8967 -179.3509 -58.1049 61.0917 58.4053 179.6514 -61.1521 -57.0638 64.1822 -176.6212 60.1629 -60.3536 179.8955 -61.4192 178.0643 58.3135 -178.3119 61.1716 -58.5793 179.9332 1.7545 0.0043 -178.1745 -179.9332 0.0792 -0.0043 -179.9918 -0.0031 -179.6328 178.2647 -1.365 0.0031 -179.9726 179.9908 0.0151 179.8851 0.002 -0.5005 179.6164 -179.885 -0.002 0.0896 179.9727</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">215</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 11325 NPrTT= 57057 LenC2= 8512 LenP2D= 27002.</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= 222 RedAO= T EigKep= 4.78D-04 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 215</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="111">0.00151 0.00344 0.00362 0.00366 0.00385 0.00462 0.00471 0.00495 0.01426 0.01941 0.01967 0.02154 0.02156 0.02159 0.02172 0.02185 0.02201 0.02282 0.02497 0.03460 0.03464 0.03497 0.03553 0.03610 0.03737 0.04756 0.04812 0.04815 0.04832 0.04867 0.04906 0.05333 0.05546 0.05619 0.05808 0.08274 0.08323 0.08420 0.08431 0.08443 0.08471 0.09573 0.10983 0.12129 0.12180 0.12262 0.12282 0.12292 0.12338 0.13930 0.14496 0.15604 0.16000 0.16013 0.16018 0.16052 0.16067 0.19716 0.21722 0.21906 0.21909 0.21932 0.21966 0.22136 0.22406 0.22938 0.24063 0.24726 0.24990 0.25036 0.25520 0.28970 0.29368 0.29403 0.29471 0.29577 0.30050 0.30478 0.30622 0.33954 0.33974 0.33993 0.33995 0.34005 0.34016 0.34034 0.34049 0.34056 0.34079 0.34094 0.34108 0.34151 0.34253 0.34283 0.34293 0.34757 0.35161 0.35183 0.35306 0.35649 0.37937 0.41640 0.42488 0.43324 0.46488 0.46716 0.47666 0.48509 0.54912 0.76275 0.81522</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.40703571D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00212094 0.00000215 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000153 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="205">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="205">2.80355 2.62528 2.44718 2.44638 2.78225 2.91974 2.92088 2.09718 2.09733 2.92067 2.09797 2.09817 2.92238 2.09795 2.09756 2.92100 2.09801 2.09807 2.88887 2.09142 2.09126 2.91799 2.09626 2.09621 2.09602 2.09629 2.09085 2.09088 2.08909 2.68847 2.68873 2.65758 2.06541 2.64632 2.06658 2.66815 2.06591 2.67847 2.06528 2.07098 2.15919 2.06273 2.06127 1.97699 1.90868 1.90662 1.90762 1.90501 1.85495 1.97471 1.91002 1.90765 1.90724 1.90561 1.85477 1.96285 1.90336 1.90604 1.91387 1.91709 1.85759 1.97825 1.90892 1.90714 1.90614 1.90539 1.85388 1.95538 1.91753 1.92067 1.89863 1.90275 1.86659 1.97081 1.90518 1.90614 1.91154 1.91207 1.85447 1.86755 1.90491 1.90464 1.94354 1.93982 1.90259 1.93645 1.93725 1.94664 1.87806 1.88147 1.88120 2.17246 2.01199 2.09874 2.08735 2.11367 2.08217 2.09746 2.06729 2.11844 2.08540 2.11877 2.07902 2.07790 2.12258 2.08270 2.08136 2.08230 2.11953 -3.11643 1.06164 -1.01592 -0.01345 3.12777 -0.00144 3.14049 3.13990 -0.00134 -3.12681 1.02517 -0.99941 1.02410 -1.10711 -3.13169 -0.99937 -3.13057 1.12803 3.12457 0.99763 -1.02571 -1.02575 3.13050 1.10716 0.99623 -1.13071 3.12914 3.13132 -1.02045 1.00216 -1.01910 1.11231 3.13492 1.00278 3.13419 -1.12638 -3.12034 -1.00785 1.04295 -0.99938 1.11311 -3.11928 1.03620 -3.13450 -1.08370 -3.13402 -1.00344 1.01723 1.01621 -3.13640 -1.11573 -1.00388 1.12670 -3.13582 3.12049 -1.08236 1.04259 0.99712 3.07745 -1.08078 -1.03252 1.04781 -3.11043 1.04379 -1.04350 -3.14155 -1.08321 3.11269 1.01464 -3.11078 1.08511 -1.01294 3.13903 -0.00356 -0.00218 3.13841 -3.13889 0.00127 0.00236 -3.14067 0.00037 -3.14126 -3.14025 0.00131 -0.00070 3.14021 -3.14081 0.00010 -3.13993 0.00131 0.00169 -3.14026 3.14010 -0.00114 -0.00083 3.14112</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="205">-0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00004 -0.00005 0.00000 -0.00002 0.00003 -0.00002 0.00003 -0.00003 0.00001 -0.00002 -0.00005 0.00004 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00053 0.00050 0.00050 -0.00018 -0.00021 0.00002 0.00002 0.00002 0.00002 0.00098 0.00093 0.00092 0.00091 0.00086 0.00085 0.00091 0.00086 0.00085 0.00040 0.00045 0.00044 0.00046 0.00051 0.00050 0.00046 0.00051 0.00049 0.00017 0.00021 0.00020 0.00022 0.00026 0.00025 0.00023 0.00027 0.00026 0.00146 0.00143 0.00141 0.00138 0.00136 0.00134 0.00140 0.00138 0.00136 0.00050 0.00046 0.00047 0.00045 0.00041 0.00043 0.00045 0.00041 0.00042 0.00039 0.00041 0.00040 0.00043 0.00045 0.00044 0.00043 0.00046 0.00045 0.00011 0.00011 0.00011 0.00014 0.00014 0.00014 0.00014 0.00014 0.00014 -0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00004 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00004 -0.00004 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="205">2.80357 2.62529 2.44717 2.44637 2.78225 2.91974 2.92088 2.09718 2.09733 2.92067 2.09796 2.09818 2.92239 2.09796 2.09755 2.92101 2.09800 2.09807 2.88886 2.09143 2.09126 2.91800 2.09626 2.09621 2.09603 2.09629 2.09084 2.09089 2.08909 2.68848 2.68873 2.65759 2.06540 2.64633 2.06658 2.66815 2.06591 2.67847 2.06528 2.07098 2.15918 2.06274 2.06127 1.97698 1.90870 1.90660 1.90767 1.90496 1.85495 1.97470 1.91004 1.90763 1.90727 1.90557 1.85479 1.96283 1.90331 1.90609 1.91387 1.91710 1.85760 1.97824 1.90896 1.90710 1.90615 1.90538 1.85389 1.95538 1.91751 1.92068 1.89862 1.90277 1.86659 1.97078 1.90517 1.90616 1.91152 1.91209 1.85448 1.86754 1.90489 1.90466 1.94357 1.93979 1.90260 1.93641 1.93725 1.94664 1.87807 1.88148 1.88121 2.17248 2.01198 2.09872 2.08735 2.11369 2.08214 2.09746 2.06731 2.11841 2.08541 2.11873 2.07904 2.07792 2.12254 2.08273 2.08137 2.08231 2.11950 -3.11604 1.06202 -1.01555 -0.01359 3.12768 -0.00147 3.14047 3.13990 -0.00135 -3.12578 1.02614 -0.99845 1.02504 -1.10621 -3.13081 -0.99842 -3.12968 1.12891 3.12501 0.99812 -1.02523 -1.02524 3.13105 1.10770 0.99673 -1.13015 3.12968 3.13152 -1.02021 1.00241 -1.01886 1.11259 3.13521 1.00303 3.13449 -1.12608 -3.11879 -1.00632 1.04446 -0.99791 1.11456 -3.11784 1.03769 -3.13302 -1.08224 -3.13349 -1.00295 1.01774 1.01668 -3.13597 -1.11528 -1.00341 1.12712 -3.13538 3.12099 -1.08188 1.04310 0.99765 3.07797 -1.08024 -1.03199 1.04832 -3.10989 1.04398 -1.04331 -3.14137 -1.08299 3.11291 1.01485 -3.11058 1.08532 -1.01274 3.13904 -0.00358 -0.00222 3.13834 -3.13889 0.00126 0.00240 -3.14064 0.00039 -3.14127 -3.14019 0.00134 -0.00073 3.14021 -3.14084 0.00011 -3.13996 0.00129 0.00170 -3.14024 3.14013 -0.00112 -0.00083 3.14111</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">0.000008 0.000002 0.010380 0.002121</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.127530e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">11 13 4 4 18 6 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 31 32 33 34 35 14 15 16 36 17 37 18 38 18 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4836 1.3892 1.295 1.2946 1.4723 1.5451 1.5457 1.1098 1.1099 1.5456 1.1102 1.1103 1.5465 1.1102 1.11 1.5457 1.1102 1.1103 1.5287 1.1067 1.1066 1.5441 1.1093 1.1093 1.1092 1.1093 1.1064 1.1064 1.1055 1.4227 1.4228 1.4063 1.093 1.4004 1.0936 1.4119 1.0932 1.4174 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">11 2 2 3 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 1 1 1 9 9 31 10 10 10 33 33 34 1 1 14 13 13 16 13 13 17 14 14 18 15 15 18 4 4 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">13 3 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 33 34 35 34 35 35 14 15 15 16 36 36 17 37 37 18 38 38 18 39 39 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">118.6586 123.7123 118.1858 118.1019 113.273 109.359 109.2415 109.2983 109.1492 106.2809 113.1426 109.4358 109.3002 109.2767 109.1832 106.2707 112.463 109.0548 109.208 109.6567 109.8411 106.4321 113.3452 109.3729 109.2713 109.2136 109.1707 106.2197 112.0349 109.8664 110.0461 108.7835 109.0195 106.9478 112.919 109.1588 109.2136 109.5231 109.5533 106.2532 107.0028 109.1432 109.1279 111.3566 111.1437 109.0103 110.9503 110.9961 111.5345 107.605 107.8002 107.7848 124.4729 115.2783 120.2488 119.5962 121.1041 119.2996 120.1755 118.4467 121.3777 119.4846 121.3965 119.1189 119.0549 121.615 119.3301 119.2531 119.3071 121.4398</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">13 13 13 11 11 2 2 3 3 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 1 1 15 15 1 1 14 14 13 13 36 36 13 13 37 37 14 14 38 38 15 15 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">11 11 11 13 13 18 18 18 18 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">9 31 32 14 15 16 17 16 17 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 1 31 32 1 31 32 1 31 32 33 34 35 33 34 35 33 34 35 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 4 17 4 17 4 16 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-178.5586 60.8274 -58.2079 -0.7708 179.2082 -0.0827 179.937 179.9033 -0.077 -179.153 58.7379 -57.262 58.6765 -63.4326 -179.4325 -57.2596 -179.3687 64.6314 179.0246 57.1602 -58.7686 -58.7711 179.3645 63.4357 57.0795 -64.7848 179.2864 179.4116 -58.4674 57.4198 -58.3903 63.7307 179.6179 57.4551 179.576 -64.5368 -178.7823 -57.7455 59.7564 -57.2604 63.7764 -178.7217 59.3697 -179.5934 -62.0916 -179.566 -57.4929 58.2829 58.2244 -179.7026 -63.9267 -57.518 64.5551 -179.6691 178.791 -62.0148 59.736 57.1307 176.325 -61.9243 -59.1593 60.035 -178.2143 59.805 -59.788 -179.9973 -62.0632 178.3438 58.1345 -178.2347 62.1723 -58.037 179.8531 -0.2041 -0.1249 179.8179 -179.8449 0.0728 0.1351 -179.9472 0.021 -179.9808 -179.9229 0.0753 -0.04 179.921 -179.9553 0.0058 -179.9049 0.0749 0.0968 -179.9234 179.9145 -0.0653 -0.0475</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.6376"
                                 y3="1.1915"
                                 z3="0.6400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.1124"
                                 y3="-1.8053"
                                 z3="-0.0145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.5562"
                                 y3="0.0474"
                                 z3="-1.1050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.7739"
                                 y3="-0.6750"
                                 z3="-0.4414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="4.1909" y3="0.4569" z3="0.0598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.3726"
                                 y3="-0.5149"
                                 z3="0.1263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.8562"
                                 y3="-0.1800"
                                 z3="0.4535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.6943"
                                 y3="0.1011"
                                 z3="-0.3378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.7107" y3="0.8256" z3="0.3471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.8224"
                                 y3="-0.9316"
                                 z3="-0.3194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.3845"
                                 y3="0.2139"
                                 z3="0.7761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="9.1304"
                                 y3="-0.3364"
                                 z3="-0.8156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.9014"
                                 y3="0.7320"
                                 z3="0.3735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.2920"
                                 y3="-0.5172"
                                 z3="0.8417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.7792"
                                 y3="1.5208"
                                 z3="-0.3608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.5784"
                                 y3="-0.9841"
                                 z3="0.5717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.0656"
                                 y3="1.0539"
                                 z3="-0.6308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.4652"
                                 y3="-0.1986"
                                 z3="-0.1645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.1118"
                                 y3="0.8524"
                                 z3="-0.9606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.3943"
                                 y3="1.3125"
                                 z3="0.7156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.1463"
                                 y3="-1.3898"
                                 z3="-0.4960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.4819"
                                 y3="-0.8789"
                                 z3="1.1554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.9229"
                                 y3="-0.5588"
                                 z3="1.4805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.6540"
                                 y3="-1.0397"
                                 z3="-0.1964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.5757"
                                 y3="0.4964"
                                 z3="-1.3539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.9530"
                                 y3="0.9469"
                                 z3="0.3104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.9194"
                                 y3="1.7068"
                                 z3="0.9666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.6258"
                                 y3="1.1959"
                                 z3="-0.6823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.9618"
                                 y3="-1.3120"
                                 z3="0.6991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.5561"
                                 y3="-1.7866"
                                 z3="-0.9517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.1978"
                                 y3="-0.6596"
                                 z3="0.1377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.4394"
                                 y3="-0.1052"
                                 z3="1.8234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="9.4423"
                                 y3="0.5037"
                                 z3="-0.1868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="9.0328"
                                 y3="0.0223"
                                 z3="-1.8452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="9.9231"
                                 y3="-1.0907"
                                 z3="-0.7924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.6425"
                                 y3="-1.1466"
                                 z3="1.4422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.4713"
                                 y3="2.4966"
                                 z3="-0.7256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.8575"
                                 y3="-1.9620"
                                 z3="0.9559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.7293"
                                 y3="1.6929"
                                 z3="-1.2077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.15469999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21NO3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,5,7,9,16,17,14,15,11,18,13,4,2,3,1/E:(8,9)(10,11)(16,17)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,16.1,17.1/rA:39OO1O1NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s8;s1s9;s10;s1;s13;s13;s14;s15;s4s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="222">1.13222 0.85945 0.93886 0.89020 0.99494 1.17939 1.29918 0.15225 0.34265 0.44002 1.13266 0.85890 0.98399 0.91937 1.30844 0.92995 1.08610 0.42065 0.21306 0.35806 1.13266 0.85890 0.98415 0.91966 1.15550 1.16197 1.00647 0.33590 0.34232 0.31378 1.15952 0.83051 0.89767 0.58212 1.02134 0.97232 0.97872 0.18323 0.10831 0.23856 1.17426 0.81420 0.72507 0.60566 0.86503 0.88905 0.91974 0.04627 0.14410 0.20436 1.17427 0.81419 0.72509 0.60354 0.87028 0.88633 0.91706 0.05017 0.14582 0.19735 1.17425 0.81423 0.72444 0.60482 0.86898 0.88734 0.92217 0.06117 0.13733 0.19076 1.17427 0.81421 0.72652 0.59704 0.86980 0.88635 0.91675 0.05018 0.13704 0.19302 1.17424 0.81415 0.72556 0.60815 0.85836 0.89770 0.92926 0.04933 0.14274 0.21280 1.17426 0.81426 0.72621 0.58843 0.86784 0.88842 0.91865 0.05162 0.14632 0.19090 1.17433 0.81411 0.74579 0.61552 0.81166 0.84047 0.96912 0.05068 0.11544 0.20928 1.17422 0.81433 0.72662 0.66955 0.89070 0.91469 0.91775 0.16173 0.21175 0.22095 1.17442 0.81393 0.78443 0.25794 0.80266 0.92237 0.83550 -0.03728 -0.00947 0.07522 1.17427 0.81409 0.74901 0.52364 0.92350 0.90362 0.83766 0.05916 0.10826 0.23457 1.17430 0.81408 0.74970 0.54378 0.90641 0.92637 0.81897 0.03829 0.18893 0.18866 1.17436 0.81399 0.75401 0.56437 0.90568 0.92817 0.79324 0.10945 0.16919 0.17147 1.17436 0.81405 0.75711 0.54010 0.92401 0.89663 0.80666 0.13147 0.10830 0.19668 1.17425 0.81400 0.76747 0.30373 0.81332 0.92871 0.89438 -0.03326 -0.14346 0.09540 0.51897 0.28171 0.51888 0.27862 0.51901 0.28773 0.51926 0.28155 0.51874 0.28229 0.51885 0.28163 0.51881 0.28768 0.51889 0.28359 0.51640 0.26019 0.51599 0.26587 0.51953 0.27851 0.51949 0.27961 0.51876 0.26525 0.52154 0.26183 0.51563 0.27202 0.51565 0.27225 0.51618 0.26527 0.51811 0.21267 0.51332 0.21920 0.51082 0.20178 0.51033 0.19844</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.9677 0.5533 1.0789</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0724</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-156.0926 -110.0090 -107.5898</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.4700 -4.2503 -3.4059</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-31.5288 14.5548 16.9740 -10.4700 -4.2503 -3.4059</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">252.8503 13.1619 3.2350 -32.7424 68.9425 49.8746 -32.2047 -1.4443 -4.2135 10.9141</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19282.2007 -639.2945 -366.7574 -455.2017 -200.1721 -21.8908 -4.4357 40.7332 6.5526 -2920.3737 -2796.2819 -159.3460 4.3129 31.7268 22.6267</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.676332"
                                 y3="0.886571"
                                 z3="-0.286903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.508249"
                                 y3="-1.414605"
                                 z3="0.978929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.00421"
                                 y3="0.698714"
                                 z3="0.270569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.161876"
                                 y3="-0.247157"
                                 z3="0.538362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.283443"
                                 y3="0.327173"
                                 z3="-0.285098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.497482"
                                 y3="-0.576773"
                                 z3="0.025051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.92566"
                                 y3="-0.35751"
                                 z3="-0.008136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.853753"
                                 y3="0.117911"
                                 z3="-0.233175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.724678"
                                 y3="0.571437"
                                 z3="-0.301796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="8.071777"
                                 y3="-0.777449"
                                 z3="0.089357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.388233"
                                 y3="-0.105037"
                                 z3="0.003634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="9.421268"
                                 y3="-0.070283"
                                 z3="-0.161932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.999597"
                                 y3="0.528992"
                                 z3="-0.060874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.419176"
                                 y3="-0.741989"
                                 z3="0.421387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.959404"
                                 y3="1.539624"
                                 z3="-0.346882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.789067"
                                 y3="-0.993184"
                                 z3="0.616513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.323583"
                                 y3="1.290026"
                                 z3="-0.152553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.729165"
                                 y3="0.020615"
                                 z3="0.330228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.323714"
                                 y3="0.645545"
                                 z3="-1.347469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.353765"
                                 y3="1.25457"
                                 z3="0.320521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.436328"
                                 y3="-1.500555"
                                 z3="-0.587665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.450716"
                                 y3="-0.903053"
                                 z3="1.0853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.894285"
                                 y3="-0.684535"
                                 z3="1.052332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.848866"
                                 y3="-1.27837"
                                 z3="-0.623092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.907003"
                                 y3="0.438714"
                                 z3="-1.294698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.911956"
                                 y3="1.04536"
                                 z3="0.374372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.804673"
                                 y3="1.493029"
                                 z3="0.305764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.736843"
                                 y3="0.882991"
                                 z3="-1.363614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="8.014831"
                                 y3="-1.101838"
                                 z3="1.14863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="8.017487"
                                 y3="-1.70164"
                                 z3="-0.521708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.234292"
                                 y3="-1.000773"
                                 z3="-0.632143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.325475"
                                 y3="-0.403777"
                                 z3="1.070116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="9.513177"
                                 y3="0.839511"
                                 z3="0.460974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="9.51636"
                                 y3="0.237805"
                                 z3="-1.220359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="10.275695"
                                 y3="-0.730294"
                                 z3="0.075705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.694167"
                                 y3="-1.529345"
                                 z3="0.642759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.604333"
                                 y3="2.505464"
                                 z3="-0.717032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.144026"
                                 y3="-1.958887"
                                 z3="0.986076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.080677"
                                 y3="2.0495"
                                 z3="-0.363352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.15469999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21NO3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,5,7,9,16,17,14,15,11,18,13,4,2,3,1/E:(8,9)(10,11)(16,17)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,16.1,17.1/rA:39OO1O1NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s8;s1s9;s10;s1;s13;s13;s14;s15;s4s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 6.396014 0.000000 6.355164 2.283389 0.000000 5.661943 1.294993 1.294570 0.000000 4.991222 11.004189 11.307428 10.493456 0.000000 6.352533 12.072673 12.568988 11.675306 1.545058 0.000000 3.820968 9.544129 9.989775 9.104622 1.545663 2.581365 0.000000 7.569406 13.504107 13.879274 13.043586 2.579337 1.545554 3.963153 0.000000 2.421649 8.565379 8.748560 7.973312 2.570451 3.957179 1.546459 5.149544 0.000000 8.912909 14.621029 15.149168 14.250603 3.963822 2.582906 5.164143 1.545729 6.500627 0.000000 1.483576 7.087146 7.440799 6.573436 3.929736 5.131025 2.549983 6.473695 1.528722 7.713386 0.000000 10.143604 16.026799 16.449156 15.599874 5.154647 3.960756 6.503773 2.575388 7.724561 1.544136 9.034618 0.000000 1.389238 5.018636 5.018448 4.276220 6.290278 7.578673 5.004680 8.864563 3.732301 10.156866 2.471414 11.437023 0.000000 2.488250 4.181361 4.808420 3.777081 6.824026 7.928295 5.375834 9.335690 4.406769 10.496266 2.908913 11.873818 1.422679 0.000000 2.375393 4.804117 4.177180 3.772541 7.343887 8.725617 6.192564 9.916262 4.783309 11.280341 3.746258 12.486274 1.422817 2.467355 0.000000 3.746833 2.775409 3.649567 2.488551 8.229317 9.314678 6.773613 10.734343 5.804543 11.874513 4.314425 13.265393 2.445010 1.406333 2.834005 0.000000 3.671956 3.656234 2.777489 2.493916 8.661729 9.998490 7.435507 11.238914 6.092628 12.568927 4.916484 13.812004 2.447139 2.843459 1.400374 2.467837 0.000000 4.190010 2.376091 2.374701 1.472305 9.038789 10.248625 7.671624 11.597021 6.508069 12.828057 5.129349 14.159281 2.803917 2.434322 2.428563 1.411925 1.417385 0.000000 5.116967 11.268885 11.443022 10.691159 1.109781 2.180734 2.180479 2.814453 2.802483 4.258798 4.228103 5.282325 6.453927 7.107790 7.405698 8.506461 8.753224 9.228208 0.000000 5.079987 11.204524 11.371679 10.624563 1.109858 2.179268 2.178601 2.801520 2.786763 4.243366 4.204092 5.259998 6.406023 7.061810 7.349090 8.452557 8.690307 9.166371 1.775952 0.000000 6.569128 12.047179 12.662556 11.719952 2.182036 1.110195 2.818840 2.180411 4.260424 2.815463 5.270708 4.255194 7.725901 7.956290 8.932467 9.317477 10.160341 10.319580 2.533961 3.096362 0.000000 6.528891 11.970374 12.583904 11.643953 2.180361 1.110304 2.805197 2.179279 4.240462 2.806713 5.237897 4.244334 7.672785 7.899490 8.874004 9.252107 10.093503 10.249551 3.096232 2.538410 1.776521 0.000000 4.124468 9.431121 10.025205 9.081273 2.177620 2.800634 1.110189 4.239556 2.186117 5.267103 2.777747 6.667326 5.163522 5.351100 6.416413 6.704655 7.579463 7.689972 3.093771 2.534908 3.133282 2.565965 0.000000 4.150544 9.494242 10.089133 9.143623 2.179454 2.815580 1.109978 4.259196 2.188336 5.295026 2.797179 6.698403 5.204828 5.397306 6.461686 6.758706 7.632961 7.747434 2.530088 3.093689 2.597225 3.135138 1.778130 0.000000 7.663106 13.732194 14.001411 13.214617 2.813325 2.181673 4.259143 1.110217 5.278253 2.179762 6.669009 2.804241 8.992107 9.555973 9.972780 10.959423 11.320569 11.756513 2.592092 3.129469 2.534472 3.096046 4.782482 4.457343 0.000000 7.618701 13.657189 13.920870 13.138591 2.803528 2.180384 4.243219 1.110253 5.252585 2.179232 6.634743 2.798022 8.937105 9.500887 9.910007 10.896154 11.250548 11.686220 3.134259 2.567296 3.095913 2.537115 4.426493 4.785744 1.775905 0.000000 2.621914 8.832450 8.844694 8.157712 2.802255 4.242607 2.186239 5.260666 1.106734 6.669220 2.156710 7.789428 3.941607 4.780124 4.808799 6.129254 6.148723 6.697735 3.130012 2.560263 4.790477 4.431988 2.546842 3.103831 5.450396 5.127323 0.000000 2.642486 8.874007 8.894410 8.202713 2.820869 4.266346 2.188481 5.295848 1.106648 6.708172 2.159702 7.836016 3.972836 4.806171 4.849706 6.162517 6.193634 6.739589 2.597796 3.134113 4.468733 4.793744 3.103804 2.540954 5.189671 5.461570 1.778642 0.000000 9.030551 14.527439 15.152049 14.215552 4.245104 2.806273 5.271792 2.178365 6.668553 1.109293 7.776221 2.181683 10.218183 10.465509 11.386295 11.816385 12.635290 12.819482 4.786251 4.431910 3.134067 2.572588 5.138424 5.464188 3.093612 2.535008 6.783054 7.047272 0.000000 9.073944 14.605866 15.232885 14.293131 4.256190 2.813307 5.291233 2.179058 6.694377 1.109268 7.812211 2.182055 10.272782 10.523037 11.446768 11.882431 12.703872 12.890660 4.453663 4.782404 2.589821 3.131857 5.455209 5.186914 2.532154 3.093730 7.034890 6.843655 1.774766 0.000000 2.123793 6.944687 7.489931 6.545914 4.275454 5.320982 2.836659 6.725169 2.191398 7.873792 1.109168 9.245941 2.767090 2.866669 4.090805 4.212673 5.123670 5.158033 4.466030 4.792098 5.226178 5.492745 3.164336 2.629285 6.858292 7.056268 3.092704 2.518189 7.982365 7.815468 0.000000 2.123704 6.908682 7.455136 6.510992 4.246928 5.279370 2.815267 6.677510 2.188825 7.817078 1.109310 9.184911 2.748664 2.840484 4.071255 4.181222 5.096826 5.126103 4.788706 4.420308 5.483792 5.149525 2.584168 3.162178 7.044050 6.779807 2.523913 3.093666 7.721376 7.961495 1.806213 0.000000 10.217027 16.187508 16.519085 15.712865 5.307470 4.280385 6.711803 2.841670 7.830351 2.197793 9.185093 1.106428 11.528778 12.036768 12.518310 13.428800 13.857681 14.266465 5.498965 5.177986 4.816249 4.464292 6.817782 7.076275 3.167834 2.610791 7.737713 7.987640 2.546909 3.108086 9.522566 9.291431 0.000000 10.255887 16.259011 16.594112 15.784023 5.316590 4.285553 6.727645 2.842250 7.852730 2.198389 9.216203 1.106448 11.577844 12.087695 12.573877 13.487914 13.920898 14.331311 5.210181 5.482747 4.479829 4.811141 7.061707 6.863745 2.618136 3.158834 7.960826 7.807540 3.108269 2.548760 9.382796 9.493696 1.785761 0.000000 11.076671 16.822154 17.339987 16.451177 6.095531 4.780947 7.359960 3.539003 8.657765 2.204465 9.907474 1.105501 12.340472 12.699582 13.434990 14.077610 14.740173 15.025794 6.272514 6.250510 4.944981 4.932499 7.445878 7.479739 3.820035 3.815349 8.760953 8.808310 2.529964 2.529806 10.069954 10.005116 1.787219 1.787060 0.000000 2.781530 4.827170 5.770558 4.649229 6.327669 7.280712 4.810370 8.749151 4.122375 9.810467 2.602600 11.239629 2.196619 1.092966 3.463926 2.162583 3.936395 3.422173 6.701197 6.665696 7.235932 7.185920 4.683519 4.722765 9.033665 8.987017 4.635752 4.649378 9.731562 9.782734 2.371437 2.351274 11.456399 11.500867 12.009897 0.000000 2.554019 5.786517 4.857841 4.670016 7.236918 8.700016 6.267374 9.766777 4.759540 11.198532 4.036029 12.310877 2.168569 3.446191 1.093588 3.927146 2.179850 3.433095 7.201013 7.145375 8.984273 8.930298 6.598602 6.638043 9.750419 9.689315 4.637939 4.679348 11.369256 11.426327 4.512062 4.499040 12.288090 12.341265 13.303897 4.353977 0.000000 4.662833 2.426077 3.969314 2.683689 8.824068 9.787363 7.316647 11.258366 6.519421 12.305517 4.994329 13.744160 3.447350 2.185136 3.926791 1.093232 3.447341 2.165861 9.161392 9.109430 9.719562 9.653171 7.153054 7.207847 11.535842 11.473204 6.911264 6.941320 12.190109 12.257323 4.765111 4.733061 13.950841 14.010708 14.500571 2.510813 5.020126 0.000000 4.555930 3.979913 2.434432 2.693829 9.521516 10.906219 8.367873 12.090434 6.964289 13.460447 5.889455 14.657436 3.449129 3.935964 2.181752 3.447654 1.092898 2.172784 9.559401 9.492538 11.102278 11.032969 8.548633 8.603478 12.131220 12.057187 6.940131 6.988551 13.553942 13.625638 6.133947 6.107362 14.667112 14.733981 15.612116 5.028801 2.542689 4.331910 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3774842 0.0750033 0.0730062</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= 203 203 203 203 203 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 11325 NPrTT= 57057 LenC2= 8357 LenP2D= 26457.</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= 222 RedAO= T EigKep= 5.64D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 200 200 200 200 200 MxSgAt= 39 MxSgA2= 39.</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">-824.835524107024</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.916069406267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080545299243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.119414844337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203345438069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-823.363764774493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.755650069843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.224824600229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.861059825736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.252704180981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027879580752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.297151054290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044446873309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.337430699051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040279644761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.337634955416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204256365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.341231423528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003596468112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.341497341106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000265917578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.341512821806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015480701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.341430157181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000082664626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.341429931092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000226089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.341430463094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000532003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.341430486782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.341430519419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.341430540326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.341430540774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.341430540815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.341430540819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-825.341430541</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.225443652056e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.309132249794e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.468683487140e+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=312082141.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169588 IEndB=      169588 NGot=  2818572288 MDV=  2512034820</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2512034820 LenY=  2511985095</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=  24753 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">2.74130765e+00 2.17671150e-01 4.24467330e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008961890 0.030851942 -0.012725578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008536457 -0.048877937 0.020785270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028517027 0.035275893 -0.028556351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002270676 0.000924629 0.000408440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002107348 -0.003771621 0.000368238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003677089 0.004425172 -0.000946669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001469023 0.005423042 -0.000389497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004448302 -0.008376329 0.003003583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002520444 0.003406492 0.003111707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000886275 0.005746610 -0.001400978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027146427 -0.011313328 0.003497743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006093364 -0.002785576 -0.000277796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012862678 -0.000352858 0.007482109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013411128 -0.020639034 0.005114895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008955053 0.013527111 -0.006956420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007022664 -0.013101558 0.009511042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001817670 0.018206779 -0.007025844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016832182 0.004553012 0.003551067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000597231 0.003666303 -0.007183023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000810349 0.006823601 0.004185665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001106028 -0.007101344 -0.004143415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001081395 -0.003596538 0.007288769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000529546 -0.003860421 0.007449203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000943836 -0.007153232 -0.004340398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000327710 0.003566593 -0.007296350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002585145 0.006694877 0.003910140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001710860 0.004727607 0.004571429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001514717 0.000840777 -0.006450594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000581194 -0.003686012 0.007211511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003559058 -0.006533156 -0.003267886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005155534 -0.006324293 -0.002363354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001656333 -0.005390238 0.007683614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002796397 0.005964542 0.003286022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000159276 0.003026628 -0.006662334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007474137 -0.003208677 -0.000889581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004783845 -0.000798197 0.001933556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003630965 0.003817702 -0.000680090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006619716 -0.002789674 -0.000846726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006294141 -0.001809288 -0.001951119</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048877937</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009943968</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">-825.361804101339</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.361814684052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010582713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.361814624346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000059707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.361814685952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.361814698141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.361814703384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.361814703757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.361814703770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.361814703781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-825.361814704</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.212862177476e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.258187155542e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.444079545513e+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=312082141.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169588 IEndB=      169588 NGot=  2818572288 MDV=  2512034820</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2512034820 LenY=  2511985095</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=  24753 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="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-18.817778 -18.789398 -18.789140 -14.201229 -9.996889 -9.973442 -9.968665 -9.940887 -9.938263 -9.935864 -9.931242 -9.911987 -9.908532 -9.899776 -9.895233 -9.892755 -9.891978 -9.883125 -1.097642 -0.994902 -0.941898 -0.814870 -0.753154 -0.736163 -0.720111 -0.710764 -0.689275 -0.651932 -0.624126 -0.598249 -0.577700 -0.547528 -0.538628 -0.528160 -0.516863 -0.504158 -0.477847 -0.459356 -0.457867 -0.457628 -0.430309 -0.425248 -0.422869 -0.406436 -0.405881 -0.391020 -0.389594 -0.379872 -0.377417 -0.361864 -0.358270 -0.345217 -0.332673 -0.330581 -0.326840 -0.307365 -0.303329 -0.301716 -0.299765 -0.288548 -0.286568 -0.279047 -0.272522 -0.262034 -0.253923 -0.247817 -0.228376 -0.224214 -0.127957 -0.065300 -0.036874 0.029583 0.057807 0.066337 0.073309 0.082128 0.083341 0.087710 0.101792 0.108010 0.113570 0.124861 0.129832 0.134441 0.136213 0.143383 0.146342 0.148884 0.152338 0.155309 0.158156 0.167949 0.170370 0.176905 0.178975 0.185930 0.188021 0.188102 0.194825 0.202032 0.205699 0.215821 0.217483 0.225563 0.232826 0.239378 0.243492 0.251107 0.257395 0.271804 0.272876 0.276611 0.289151 0.292799 0.296065 0.300206 0.309599 0.312112 0.312427 0.318967 0.323421 0.329884 0.342168 0.349474 0.350527 0.357690 0.362942 0.374677 0.374999 0.386500 0.388067 0.395196 0.407138 0.411687 0.420614 0.428071 0.438966 0.452978 0.464503 0.469471 0.481432 0.483465 0.492175 0.495925 0.507596 0.527609 0.540053 0.545546 0.547912 0.572961 0.587185 0.606031 0.621622 0.629356 0.643893 0.680771 0.681248 0.702097 0.737759 0.739517 0.809769 0.812827 0.827470 0.846359 0.856007 0.880115 0.886833 0.895934 0.910401 0.913304 0.935685 0.953334 0.955946 0.969302 0.978394 0.999688 1.001794 1.023153 1.030070 1.036266 1.078697 1.084159 1.086171 1.093159 1.104697 1.131540 1.144227 1.152653 1.155022 1.162200 1.180523 1.187374 1.218948 1.238088 1.265472 1.308459 1.318054 1.373715 1.412148 1.450969 1.519760 1.549929 1.749267 1.789331 22.241946 22.468684 22.507020 22.523689 22.545396 22.568044 22.594462 22.604972 22.636784 22.659450 22.669739 22.678912 22.683811 22.744651 31.354171 41.456807 41.542225 41.563752</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="222">29.115708 29.116970 29.117036 22.046943 15.956867 15.958595 15.954579 15.954285 15.954646 15.954555 15.954320 15.956856 15.958279 15.958113 15.958136 15.958982 15.958237 15.957710 2.489229 2.536724 2.815102 1.608298 1.528791 1.621879 1.503833 1.610700 1.490392 1.621399 1.891871 1.516682 1.559605 1.475975 1.584295 1.275352 1.206005 1.675069 2.274604 1.444552 1.672981 1.219186 0.885476 1.691543 1.902221 1.228749 0.969539 1.349236 1.365118 1.327958 1.081837 1.226404 1.044223 1.482717 1.373254 1.106856 1.280912 1.301951 1.524919 1.643244 1.285925 1.051852 1.178680 1.019151 1.515750 1.733436 1.876413 2.381647 2.583257 1.817502 2.493069 1.408878 1.954135 2.086468 1.933670 1.241563 1.148404 1.894744 1.141729 1.397936 1.699423 1.093758 1.416837 1.259020 1.593849 1.278383 1.309580 1.002626 1.536720 1.307070 1.482162 1.338155 1.357349 2.149144 1.098776 1.023473 1.693872 1.129756 1.126449 1.241160 1.388157 1.415012 1.691927 1.903452 1.545276 1.475117 1.551767 1.705202 1.268244 1.918140 1.716022 1.251325 1.838883 1.230993 1.148837 1.352436 1.442369 1.064253 1.714976 1.468647 1.386755 1.345053 1.674975 1.476542 1.748076 1.439508 1.919065 1.715422 1.794258 1.848080 1.605385 1.525544 1.813456 2.244268 2.503802 2.237004 2.011978 1.439716 2.280691 2.179312 1.438835 2.392665 2.011002 2.649292 1.413995 2.543872 2.652249 1.387026 2.530923 2.301883 1.681712 2.243747 3.202425 2.396121 2.516553 1.938261 1.886297 2.492073 2.654567 2.283347 2.175945 2.319736 2.588578 2.743819 2.667692 2.733474 2.486241 2.842448 2.759704 2.785630 2.938161 2.758809 2.875418 3.108865 3.108694 2.378288 3.035339 3.090239 3.083028 3.065979 2.934779 2.453123 2.660707 2.718510 2.723076 2.599907 2.659242 2.605121 2.775241 2.545958 2.549014 2.591551 2.559215 2.727919 2.641322 2.855109 2.687385 2.752089 2.690740 3.976094 2.808833 3.044209 3.011274 4.645697 5.361598 5.346158 57.409968 57.413415 57.408200 57.412838 57.406821 57.412308 57.393107 57.406306 57.394827 57.380296 57.375331 57.375059 57.395509 57.383088 80.066656 105.852171 105.841579 105.838741</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.212862177476D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3187.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-17T18:51:02.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.229166 -0.211174 -0.211303 0.027711 -0.387751 -0.384107 -0.385481 -0.365194 -0.412296 -0.366921 -0.346393 -0.702282 0.380263 -0.327765 -0.349493 -0.383917 -0.349371 0.385471 0.199326 0.202499 0.193261 0.199195 0.198975 0.199522 0.193507 0.197519 0.223411 0.218145 0.201960 0.200900 0.215993 0.216632 0.212348 0.212097 0.218549 0.269214 0.267483 0.287400 0.291231</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="63">-9.97344 -9.96866 -9.94089 -9.93826 -9.93586 -9.93124 -9.91199 -9.90853 -9.89978 -9.89523 -9.89276 -9.89198 -9.88313 -1.09764 -0.99490 -0.94190 -0.81487 -0.75315 -0.73616 -0.72011 -0.71076 -0.68928 -0.65193 -0.62413 -0.59825 -0.57770 -0.54753 -0.53863 -0.52816 -0.51686 -0.50416 -0.47785 -0.45936 -0.45787 -0.45763 -0.43031 -0.42525 -0.42287 -0.40644 -0.40588 -0.39102 -0.38959 -0.37987 -0.37742 -0.36186 -0.35827 -0.34522 -0.33267 -0.33058 -0.32684 -0.30736 -0.30333 -0.30172 -0.29976 -0.28855 -0.28657 -0.27905 -0.27252 -0.26203 -0.25392 -0.24782 -0.22838 -0.22421</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.12796 -0.06530 -0.03687 0.02958 0.05781 0.06634 0.07331 0.08213 0.08334 0.08771 0.10179 0.10801 0.11357 0.12486 0.12983 0.13444 0.13621 0.14338 0.14634 0.14888 0.15234 0.15531 0.15816 0.16795 0.17037 0.17690 0.17898 0.18593 0.18802 0.18810 0.19483 0.20203 0.20570 0.21582 0.21748 0.22556 0.23283 0.23938 0.24349 0.25111 0.25740 0.27180 0.27288 0.27661 0.28915 0.29280 0.29607 0.30021 0.30960 0.31211 0.31243 0.31897 0.32342 0.32988 0.34217 0.34947 0.35053 0.35769 0.36294 0.37468 0.37500 0.38650 0.38807 0.39520 0.40714 0.41169 0.42061 0.42807 0.43897 0.45298 0.46450 0.46947 0.48143 0.48347 0.49217 0.49592 0.50760 0.52761 0.54005 0.54555 0.54791 0.57296 0.58719 0.60603 0.62162 0.62936 0.64389 0.68077 0.68125 0.70210 0.73776 0.73952 0.80977 0.81283 0.82747 0.84636 0.85601 0.88011 0.88683 0.89593 0.91040 0.91330 0.93569 0.95333 0.95595 0.96930 0.97839 0.99969 1.00179 1.02315 1.03007 1.03627 1.07870 1.08416 1.08617 1.09316 1.10470 1.13154 1.14423 1.15265 1.15502 1.16220 1.18052 1.18737 1.21895 1.23809 1.26547 1.30846 1.31805 1.37372 1.41215 1.45097 1.51976 1.54993 1.74927 1.78933 22.24195 22.46868 22.50702 22.52369 22.54540 22.56804 22.59446 22.60497 22.63678 22.65945 22.66974 22.67891 22.68381 22.74465 31.35417 41.45681 41.54223 41.56375</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="222">1.13234 0.85933 0.94644 0.90734 0.97498 1.17770 1.27505 0.16776 0.36212 0.44396 1.13276 0.85884 0.98990 0.93032 1.33723 0.92317 1.02706 0.43999 0.22647 0.35587 1.13276 0.85884 0.99011 0.93072 1.16406 1.06128 1.06155 0.34582 0.30106 0.37451 1.15966 0.83047 0.89404 0.64652 1.00216 0.94539 0.96145 0.17066 0.08141 0.28728 1.17431 0.81422 0.72373 0.62073 0.85485 0.88376 0.91358 0.04459 0.14621 0.20004 1.17431 0.81422 0.72365 0.61954 0.85965 0.88147 0.91079 0.04748 0.14914 0.19211 1.17430 0.81424 0.72266 0.62250 0.85711 0.88267 0.91393 0.06020 0.14480 0.18293 1.17432 0.81424 0.72490 0.61235 0.85753 0.88168 0.91054 0.04040 0.14405 0.19220 1.17427 0.81418 0.72383 0.62619 0.84727 0.89265 0.93015 0.04521 0.14225 0.20853 1.17431 0.81428 0.72443 0.60758 0.85282 0.88366 0.91256 0.04543 0.15041 0.19116 1.17444 0.81410 0.74648 0.63613 0.79172 0.83210 0.95300 0.05822 0.12066 0.19964 1.17426 0.81436 0.72492 0.68466 0.87977 0.90445 0.91493 0.16106 0.20748 0.22894 1.17449 0.81401 0.78272 0.30020 0.78712 0.93437 0.80081 -0.06969 -0.04964 0.16138 1.17431 0.81416 0.74687 0.53519 0.92999 0.89907 0.81210 0.04329 0.10380 0.25079 1.17434 0.81411 0.74948 0.56085 0.90945 0.91900 0.80098 0.01714 0.16443 0.23342 1.17439 0.81401 0.75406 0.57676 0.91601 0.93199 0.76178 0.08882 0.13961 0.20369 1.17439 0.81407 0.75708 0.54910 0.94506 0.90797 0.75811 0.11793 0.11027 0.20057 1.17435 0.81405 0.76515 0.35903 0.78091 0.93558 0.86980 -0.07518 -0.17792 0.17871 0.51348 0.28949 0.51343 0.29146 0.51351 0.29511 0.51344 0.29699 0.51325 0.29440 0.51336 0.29151 0.51344 0.29696 0.51342 0.29807 0.51134 0.27000 0.51161 0.26823 0.51411 0.29082 0.51412 0.29036 0.51419 0.26853 0.51414 0.26970 0.51089 0.27901 0.51087 0.27892 0.51128 0.27193 0.51504 0.22369 0.50996 0.22675 0.50655 0.20902 0.50662 0.20554</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.247013 -0.221600 -0.220701 0.020951 -0.376018 -0.372344 -0.375344 -0.352209 -0.404529 -0.356647 -0.326486 -0.694836 0.364217 -0.309559 -0.343184 -0.361131 -0.334547 0.375514 0.197025 0.195106 0.191382 0.189572 0.192343 0.195134 0.189604 0.188508 0.218664 0.220159 0.195071 0.195521 0.217277 0.216158 0.210108 0.210211 0.216794 0.261271 0.263290 0.284431 0.287836</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">3.07639168e+00 -9.05848141e-02 -1.85273546e-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">7.8194 -0.2302 -0.4709</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.8370</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-162.8666 -107.4894 -109.5795</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.9018 6.1426 -0.1258</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-36.2215 19.1558 17.0657 -5.9018 6.1426 -0.1258</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">366.3000 0.2586 -22.7727 -34.8297 31.3820 -54.2756 -24.0833 -2.1211 -10.9796 -0.2243</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21394.3696 -560.2107 -253.2639 -96.5313 690.2526 129.2757 64.1641 317.1414 71.7086 -3117.6819 -2999.1726 -140.5194 79.6128 134.4811 51.4459</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">-825.3618147</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.689E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.756E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-26.9297634,14.2418344,12.6879291,-4.3878803,4.5668591,-0.0935211</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H21N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.0763917 -0.0905848 -0.1852735</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.67633219"
                        y3="0.88657144"
                        z3="-0.28690304">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000531 0.000005208 -0.000003408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000547 -0.000003474 -0.000012822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002631 -0.000009952 0.000000453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000798 -0.000005720 -0.000004484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000209 0.000006014 0.000001880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000950 -0.000003462 -0.000002116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000997 -0.000002801 -0.000001548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000548 0.000010865 0.000001887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001807 0.000001942 0.000002294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000216 -0.000006094 -0.000002769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005941 -0.000006951 0.000004641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003128 0.000008862 0.000006432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002778 -0.000000535 0.000004120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003745 -0.000003424 -0.000005922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006901 -0.000003092 0.000002717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004891 0.000000735 -0.000006261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003066 -0.000007424 0.000006424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000008160 -0.000005562 -0.000003446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000669 0.000007675 0.000004749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001034 -0.000001822 0.000007122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002110 0.000005170 -0.000005253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000152 -0.000002307 -0.000001095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001199 -0.000003831 -0.000001860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002135 0.000003957 -0.000006467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000312 0.000008024 0.000004755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001983 -0.000002149 0.000007475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000812 -0.000000573 0.000006516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000677 0.000006182 0.000004126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000293 -0.000000722 -0.000000442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001632 0.000006590 -0.000004046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000122 0.000003567 -0.000005973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000572 -0.000004137 -0.000002370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002864 -0.000001433 0.000008333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000053 0.000009155 0.000004107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000409 0.000002750 0.000000448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000004154 -0.000006403 -0.000009078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000004803 0.000002545 0.000008160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000004695 -0.000008943 -0.000011648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000002380 0.000001564 0.000004367</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.50824929"
                        y3="-1.41460464"
                        z3="0.97892889"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-7.00421024"
                        y3="0.69871409"
                        z3="0.27056947"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-6.16187597"
                        y3="-0.24715725"
                        z3="0.53836212"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.28344279"
                        y3="0.32717348"
                        z3="-0.28509788"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.49748213"
                        y3="-0.57677298"
                        z3="0.02505052"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.92566019"
                        y3="-0.35750981"
                        z3="-0.00813551"/>
                  <atom elementType="C"
                        id="a8"
                        x3="6.85375309"
                        y3="0.11791062"
                        z3="-0.23317489"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.72467849"
                        y3="0.57143723"
                        z3="-0.30179601"/>
                  <atom elementType="C"
                        id="a10"
                        x3="8.07177715"
                        y3="-0.77744943"
                        z3="0.08935657"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.38823349"
                        y3="-0.10503667"
                        z3="0.00363396"/>
                  <atom elementType="C"
                        id="a12"
                        x3="9.42126756"
                        y3="-0.07028262"
                        z3="-0.1619318"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.99959679"
                        y3="0.52899199"
                        z3="-0.06087354"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.4191764"
                        y3="-0.74198897"
                        z3="0.42138674"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.95940408"
                        y3="1.53962358"
                        z3="-0.34688198"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.78906687"
                        y3="-0.99318376"
                        z3="0.61651336"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.32358299"
                        y3="1.29002646"
                        z3="-0.15255327"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.72916529"
                        y3="0.020615"
                        z3="0.3302282"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.32371408"
                        y3="0.64554488"
                        z3="-1.34746869"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.35376517"
                        y3="1.2545703"
                        z3="0.32052078"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.43632751"
                        y3="-1.50055538"
                        z3="-0.58766457"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.45071639"
                        y3="-0.90305268"
                        z3="1.08530049"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.89428528"
                        y3="-0.68453467"
                        z3="1.0523318"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.84886611"
                        y3="-1.27837003"
                        z3="-0.62309168"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.90700252"
                        y3="0.43871377"
                        z3="-1.29469811"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.91195563"
                        y3="1.04535968"
                        z3="0.37437175"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.80467347"
                        y3="1.49302926"
                        z3="0.30576369"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.73684295"
                        y3="0.88299052"
                        z3="-1.36361356"/>
                  <atom elementType="H"
                        id="a29"
                        x3="8.01483095"
                        y3="-1.101838"
                        z3="1.14862957"/>
                  <atom elementType="H"
                        id="a30"
                        x3="8.01748716"
                        y3="-1.70163999"
                        z3="-0.52170766"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.23429211"
                        y3="-1.0007731"
                        z3="-0.63214284"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.32547533"
                        y3="-0.40377669"
                        z3="1.07011599"/>
                  <atom elementType="H"
                        id="a33"
                        x3="9.51317743"
                        y3="0.83951089"
                        z3="0.46097428"/>
                  <atom elementType="H"
                        id="a34"
                        x3="9.51636024"
                        y3="0.23780473"
                        z3="-1.2203586"/>
                  <atom elementType="H"
                        id="a35"
                        x3="10.27569498"
                        y3="-0.73029361"
                        z3="0.07570453"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.69416669"
                        y3="-1.52934484"
                        z3="0.64275887"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.60433326"
                        y3="2.50546448"
                        z3="-0.71703157"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.14402557"
                        y3="-1.95888748"
                        z3="0.98607565"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.08067654"
                        y3="2.04950016"
                        z3="-0.36335202"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.15469999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H21NO3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,5,7,9,16,17,14,15,11,18,13,4,2,3,1/E:(8,9)(10,11)(16,17)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,16.1,17.1/rA:39OO1O1NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s8;s1s9;s10;s1;s13;s13;s14;s15;s4s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2119</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000142677</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jul-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">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H21NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.67633"
                        y3="0.88657"
                        z3="-0.2869"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.50825"
                        y3="-1.41461"
                        z3="0.97893"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-7.00421"
                        y3="0.69871"
                        z3="0.27057"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-6.16188"
                        y3="-0.24716"
                        z3="0.53836"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.28344"
                        y3="0.32717"
                        z3="-0.2851"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.49748"
                        y3="-0.57677"
                        z3="0.02505"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.92566"
                        y3="-0.35751"
                        z3="-0.00814"/>
                  <atom elementType="C"
                        id="a8"
                        x3="6.85375"
                        y3="0.11791"
                        z3="-0.23318"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.72468"
                        y3="0.57144"
                        z3="-0.3018"/>
                  <atom elementType="C"
                        id="a10"
                        x3="8.07178"
                        y3="-0.77745"
                        z3="0.08936"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.38823"
                        y3="-0.10504"
                        z3="0.00363"/>
                  <atom elementType="C"
                        id="a12"
                        x3="9.42127"
                        y3="-0.07028"
                        z3="-0.16193"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.9996"
                        y3="0.52899"
                        z3="-0.06087"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.41918"
                        y3="-0.74199"
                        z3="0.42139"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.9594"
                        y3="1.53962"
                        z3="-0.34688"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.78907"
                        y3="-0.99318"
                        z3="0.61651"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.32358"
                        y3="1.29003"
                        z3="-0.15255"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.72917"
                        y3="0.02062"
                        z3="0.33023"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.32371"
                        y3="0.64555"
                        z3="-1.34747"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.35377"
                        y3="1.25457"
                        z3="0.32052"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.43633"
                        y3="-1.50056"
                        z3="-0.58767"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.45072"
                        y3="-0.90305"
                        z3="1.0853"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.89429"
                        y3="-0.68454"
                        z3="1.05233"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.84887"
                        y3="-1.27837"
                        z3="-0.62309"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.9070"
                        y3="0.43871"
                        z3="-1.2947"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.91196"
                        y3="1.04536"
                        z3="0.37437"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.80467"
                        y3="1.49303"
                        z3="0.30576"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.73684"
                        y3="0.88299"
                        z3="-1.36361"/>
                  <atom elementType="H"
                        id="a29"
                        x3="8.01483"
                        y3="-1.10184"
                        z3="1.14863"/>
                  <atom elementType="H"
                        id="a30"
                        x3="8.01749"
                        y3="-1.70164"
                        z3="-0.52171"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.23429"
                        y3="-1.00077"
                        z3="-0.63214"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.32548"
                        y3="-0.40378"
                        z3="1.07012"/>
                  <atom elementType="H"
                        id="a33"
                        x3="9.51318"
                        y3="0.83951"
                        z3="0.46097"/>
                  <atom elementType="H"
                        id="a34"
                        x3="9.51636"
                        y3="0.23781"
                        z3="-1.22036"/>
                  <atom elementType="H"
                        id="a35"
                        x3="10.2757"
                        y3="-0.73029"
                        z3="0.07571"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.69417"
                        y3="-1.52935"
                        z3="0.64276"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.60433"
                        y3="2.50546"
                        z3="-0.71703"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.14403"
                        y3="-1.95889"
                        z3="0.98608"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.08068"
                        y3="2.0495"
                        z3="-0.36335"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
               </bondArray>
               <formula concise="C 14 H 21 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.15469999999988</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H21NO3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,5,7,9,16,17,14,15,11,18,13,4,2,3,1/E:(8,9)(10,11)(16,17)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,16.1,17.1/rA:39OO1O1NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s8;s1s9;s10;s1;s13;s13;s14;s15;s4s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20802.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=000142677-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000142677</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000101 0.000037 0.062790 0.027349</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.914893e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1167.4595731614</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">516</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.676332"
                                 y3="0.886571"
                                 z3="-0.286903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.508249"
                                 y3="-1.414605"
                                 z3="0.978929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.00421"
                                 y3="0.698714"
                                 z3="0.270569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.161876"
                                 y3="-0.247157"
                                 z3="0.538362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.283443"
                                 y3="0.327173"
                                 z3="-0.285098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.497482"
                                 y3="-0.576773"
                                 z3="0.025051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.92566"
                                 y3="-0.35751"
                                 z3="-0.008136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.853753"
                                 y3="0.117911"
                                 z3="-0.233175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.724678"
                                 y3="0.571437"
                                 z3="-0.301796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="8.071777"
                                 y3="-0.777449"
                                 z3="0.089357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.388233"
                                 y3="-0.105037"
                                 z3="0.003634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="9.421268"
                                 y3="-0.070283"
                                 z3="-0.161932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.999597"
                                 y3="0.528992"
                                 z3="-0.060874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.419176"
                                 y3="-0.741989"
                                 z3="0.421387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.959404"
                                 y3="1.539624"
                                 z3="-0.346882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.789067"
                                 y3="-0.993184"
                                 z3="0.616513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.323583"
                                 y3="1.290026"
                                 z3="-0.152553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.729165"
                                 y3="0.020615"
                                 z3="0.330228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.323714"
                                 y3="0.645545"
                                 z3="-1.347469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.353765"
                                 y3="1.25457"
                                 z3="0.320521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.436328"
                                 y3="-1.500555"
                                 z3="-0.587665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.450716"
                                 y3="-0.903053"
                                 z3="1.0853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.894285"
                                 y3="-0.684535"
                                 z3="1.052332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.848866"
                                 y3="-1.27837"
                                 z3="-0.623092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.907003"
                                 y3="0.438714"
                                 z3="-1.294698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.911956"
                                 y3="1.04536"
                                 z3="0.374372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.804673"
                                 y3="1.493029"
                                 z3="0.305764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.736843"
                                 y3="0.882991"
                                 z3="-1.363614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="8.014831"
                                 y3="-1.101838"
                                 z3="1.14863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="8.017487"
                                 y3="-1.70164"
                                 z3="-0.521708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.234292"
                                 y3="-1.000773"
                                 z3="-0.632143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.325475"
                                 y3="-0.403777"
                                 z3="1.070116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="9.513177"
                                 y3="0.839511"
                                 z3="0.460974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="9.51636"
                                 y3="0.237805"
                                 z3="-1.220359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="10.275695"
                                 y3="-0.730294"
                                 z3="0.075705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.694167"
                                 y3="-1.529345"
                                 z3="0.642759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.604333"
                                 y3="2.505464"
                                 z3="-0.717032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.144026"
                                 y3="-1.958887"
                                 z3="0.986076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.080677"
                                 y3="2.0495"
                                 z3="-0.363352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.15469999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21NO3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,5,7,9,16,17,14,15,11,18,13,4,2,3,1/E:(8,9)(10,11)(16,17)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,16.1,17.1/rA:39OO1O1NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s8;s1s9;s10;s1;s13;s13;s14;s15;s4s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 6.396014 0.000000 6.355164 2.283390 0.000000 5.661943 1.294994 1.294570 0.000000 4.991222 11.004189 11.307428 10.493457 0.000000 6.352533 12.072673 12.568988 11.675306 1.545057 0.000000 3.820968 9.544128 9.989775 9.104622 1.545663 2.581365 0.000000 7.569406 13.504107 13.879273 13.043586 2.579337 1.545554 3.963153 0.000000 2.421648 8.565378 8.748559 7.973311 2.570452 3.957179 1.546459 5.149544 0.000000 8.912909 14.621028 15.149168 14.250603 3.963821 2.582906 5.164143 1.545729 6.500628 0.000000 1.483576 7.087146 7.440799 6.573436 3.929737 5.131025 2.549984 6.473695 1.528722 7.713387 0.000000 10.143605 16.026799 16.449156 15.599874 5.154647 3.960756 6.503774 2.575388 7.724562 1.544136 9.034619 0.000000 1.389238 5.018636 5.018447 4.276220 6.290278 7.578674 5.004680 8.864563 3.732301 10.156866 2.471414 11.437023 0.000000 2.488250 4.181361 4.808421 3.777082 6.824026 7.928294 5.375834 9.335689 4.406768 10.496266 2.908912 11.873818 1.422679 0.000000 2.375393 4.804117 4.177180 3.772542 7.343888 8.725617 6.192564 9.916262 4.783309 11.280341 3.746257 12.486274 1.422817 2.467355 0.000000 3.746833 2.775408 3.649567 2.488551 8.229317 9.314678 6.773613 10.734343 5.804543 11.874513 4.314425 13.265394 2.445010 1.406334 2.834005 0.000000 3.671957 3.656234 2.777489 2.493916 8.661729 9.998490 7.435506 11.238914 6.092627 12.568927 4.916483 13.812004 2.447139 2.843459 1.400374 2.467837 0.000000 4.190010 2.376091 2.374701 1.472305 9.038789 10.248625 7.671624 11.597020 6.508068 12.828057 5.129348 14.159281 2.803917 2.434322 2.428563 1.411925 1.417384 0.000000 5.116967 11.268885 11.443021 10.691159 1.109781 2.180735 2.180479 2.814453 2.802483 4.258798 4.228104 5.282326 6.453927 7.107789 7.405698 8.506461 8.753224 9.228208 0.000000 5.079987 11.204523 11.371678 10.624563 1.109858 2.179268 2.178601 2.801520 2.786763 4.243366 4.204092 5.259998 6.406023 7.061809 7.349090 8.452557 8.690306 9.166371 1.775952 0.000000 6.569128 12.047179 12.662556 11.719952 2.182036 1.110195 2.818840 2.180410 4.260425 2.815463 5.270709 4.255194 7.725901 7.956290 8.932468 9.317477 10.160341 10.319580 2.533961 3.096362 0.000000 6.528891 11.970374 12.583903 11.643953 2.180361 1.110303 2.805196 2.179279 4.240462 2.806713 5.237897 4.244335 7.672785 7.899489 8.874003 9.252107 10.093503 10.249550 3.096232 2.538410 1.776521 0.000000 4.124467 9.431121 10.025205 9.081273 2.177621 2.800634 1.110190 4.239556 2.186117 5.267103 2.777748 6.667327 5.163522 5.351099 6.416413 6.704655 7.579463 7.689971 3.093772 2.534908 3.133283 2.565965 0.000000 4.150544 9.494242 10.089133 9.143623 2.179454 2.815581 1.109978 4.259197 2.188336 5.295026 2.797179 6.698404 5.204829 5.397306 6.461686 6.758706 7.632961 7.747434 2.530088 3.093689 2.597226 3.135138 1.778131 0.000000 7.663106 13.732194 14.001411 13.214618 2.813326 2.181674 4.259144 1.110217 5.278254 2.179761 6.669010 2.804241 8.992107 9.555973 9.972780 10.959424 11.320569 11.756513 2.592093 3.129469 2.534471 3.096046 4.782483 4.457343 0.000000 7.618702 13.657189 13.920870 13.138591 2.803529 2.180385 4.243220 1.110253 5.252586 2.179232 6.634744 2.798022 8.937105 9.500887 9.910008 10.896155 11.250549 11.686220 3.134260 2.567296 3.095913 2.537115 4.426494 4.785745 1.775905 0.000000 2.621914 8.832449 8.844693 8.157711 2.802256 4.242608 2.186239 5.260667 1.106734 6.669220 2.156710 7.789429 3.941606 4.780123 4.808799 6.129253 6.148722 6.697734 3.130012 2.560264 4.790478 4.431988 2.546842 3.103831 5.450397 5.127324 0.000000 2.642486 8.874007 8.894409 8.202714 2.820869 4.266346 2.188481 5.295848 1.106649 6.708172 2.159703 7.836017 3.972837 4.806171 4.849706 6.162517 6.193635 6.739588 2.597796 3.134113 4.468733 4.793744 3.103805 2.540954 5.189671 5.461571 1.778643 0.000000 9.030550 14.527439 15.152048 14.215552 4.245104 2.806273 5.271792 2.178365 6.668554 1.109293 7.776222 2.181684 10.218184 10.465509 11.386295 11.816385 12.635290 12.819482 4.786251 4.431910 3.134067 2.572589 5.138425 5.464189 3.093612 2.535008 6.783054 7.047272 0.000000 9.073944 14.605865 15.232885 14.293131 4.256190 2.813307 5.291233 2.179058 6.694377 1.109269 7.812211 2.182055 10.272782 10.523036 11.446768 11.882431 12.703871 12.890659 4.453663 4.782404 2.589820 3.131857 5.455209 5.186914 2.532154 3.093730 7.034890 6.843655 1.774767 0.000000 2.123792 6.944686 7.489930 6.545914 4.275454 5.320982 2.836659 6.725169 2.191398 7.873792 1.109168 9.245942 2.767090 2.866668 4.090805 4.212673 5.123670 5.158032 4.466030 4.792098 5.226178 5.492744 3.164336 2.629285 6.858292 7.056269 3.092703 2.518189 7.982365 7.815468 0.000000 2.123703 6.908681 7.455135 6.510992 4.246929 5.279370 2.815267 6.677510 2.188825 7.817078 1.109310 9.184912 2.748664 2.840483 4.071255 4.181221 5.096825 5.126103 4.788706 4.420309 5.483792 5.149524 2.584168 3.162178 7.044050 6.779807 2.523912 3.093667 7.721376 7.961495 1.806213 0.000000 10.217026 16.187508 16.519084 15.712865 5.307469 4.280385 6.711803 2.841669 7.830351 2.197793 9.185093 1.106429 11.528778 12.036767 12.518309 13.428800 13.857680 14.266464 5.498965 5.177985 4.816249 4.464292 6.817782 7.076274 3.167833 2.610790 7.737713 7.987639 2.546909 3.108086 9.522566 9.291431 0.000000 10.255886 16.259010 16.594112 15.784023 5.316589 4.285553 6.727645 2.842250 7.852731 2.198390 9.216203 1.106449 11.577844 12.087694 12.573877 13.487914 13.920898 14.331311 5.210181 5.482747 4.479828 4.811141 7.061707 6.863745 2.618136 3.158834 7.960826 7.807539 3.108270 2.548761 9.382796 9.493696 1.785761 0.000000 11.076671 16.822154 17.339987 16.451177 6.095531 4.780947 7.359960 3.539003 8.657765 2.204465 9.907474 1.105501 12.340472 12.699582 13.434990 14.077610 14.740173 15.025793 6.272514 6.250510 4.944981 4.932499 7.445879 7.479739 3.820035 3.815349 8.760953 8.808310 2.529964 2.529806 10.069954 10.005116 1.787220 1.787061 0.000000 2.781530 4.827169 5.770557 4.649229 6.327669 7.280712 4.810370 8.749151 4.122374 9.810467 2.602599 11.239630 2.196620 1.092965 3.463926 2.162583 3.936395 3.422172 6.701197 6.665696 7.235933 7.185919 4.683519 4.722766 9.033666 8.987018 4.635751 4.649379 9.731563 9.782734 2.371438 2.351274 11.456399 11.500867 12.009897 0.000000 2.554019 5.786518 4.857841 4.670016 7.236918 8.700016 6.267374 9.766776 4.759540 11.198531 4.036029 12.310877 2.168569 3.446191 1.093587 3.927146 2.179850 3.433095 7.201013 7.145375 8.984273 8.930297 6.598602 6.638042 9.750419 9.689315 4.637938 4.679348 11.369255 11.426326 4.512061 4.499039 12.288090 12.341265 13.303897 4.353977 0.000000 4.662833 2.426076 3.969313 2.683689 8.824069 9.787364 7.316647 11.258366 6.519420 12.305517 4.994329 13.744161 3.447350 2.185137 3.926791 1.093231 3.447340 2.165861 9.161393 9.109430 9.719563 9.653171 7.153054 7.207847 11.535843 11.473204 6.911264 6.941321 12.190109 12.257324 4.765111 4.733061 13.950841 14.010709 14.500571 2.510813 5.020126 0.000000 4.555931 3.979913 2.434432 2.693829 9.521517 10.906219 8.367874 12.090434 6.964289 13.460447 5.889455 14.657437 3.449129 3.935964 2.181752 3.447654 1.092899 2.172784 9.559401 9.492539 11.102279 11.032969 8.548633 8.603478 12.131220 12.057188 6.940131 6.988551 13.553942 13.625639 6.133947 6.107363 14.667112 14.733981 15.612117 5.028801 2.542690 4.331909 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H21NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.912587"
                                 y3="-0.93443"
                                 z3="0.068112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.7479"
                                 y3="1.681858"
                                 z3="-0.04662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.253126"
                                 y3="-0.543917"
                                 z3="-0.114016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.405289"
                                 y3="0.433136"
                                 z3="-0.064501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.052448"
                                 y3="-0.424073"
                                 z3="0.051979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.269241"
                                 y3="0.527861"
                                 z3="0.03109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.697212"
                                 y3="0.317941"
                                 z3="0.09471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.622054"
                                 y3="-0.216837"
                                 z3="-0.032624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.492374"
                                 y3="-0.651535"
                                 z3="0.090764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.842191"
                                 y3="0.731462"
                                 z3="-0.068296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.157195"
                                 y3="0.092867"
                                 z3="0.103078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="9.187736"
                                 y3="-0.02242"
                                 z3="-0.142628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.237144"
                                 y3="-0.516355"
                                 z3="0.040805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.65269"
                                 y3="0.844153"
                                 z3="0.059647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.20278"
                                 y3="-1.560102"
                                 z3="-0.009644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.024505"
                                 y3="1.151931"
                                 z3="0.025436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.568885"
                                 y3="-1.254115"
                                 z3="-0.043923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.970496"
                                 y3="0.105073"
                                 z3="-0.026725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.128684"
                                 y3="-1.099361"
                                 z3="0.929355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.082506"
                                 y3="-1.075841"
                                 z3="-0.84584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.248556"
                                 y3="1.173704"
                                 z3="0.93386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.18674"
                                 y3="1.209803"
                                 z3="-0.841219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.630092"
                                 y3="1.000617"
                                 z3="-0.7782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.660938"
                                 y3="0.960298"
                                 z3="0.999206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.71118"
                                 y3="-0.89413"
                                 z3="0.84254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.639928"
                                 y3="-0.867937"
                                 z3="-0.931741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.532123"
                                 y3="-1.297214"
                                 z3="-0.807223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.540629"
                                 y3="-1.320179"
                                 z3="0.971252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.749524"
                                 y3="1.411317"
                                 z3="-0.939927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.828306"
                                 y3="1.378256"
                                 z3="0.832782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.044216"
                                 y3="0.704545"
                                 z3="1.021414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.057983"
                                 y3="0.751326"
                                 z3="-0.784141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="9.238996"
                                 y3="-0.651647"
                                 z3="-1.051269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="9.31877"
                                 y3="-0.686838"
                                 z3="0.732362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="10.043766"
                                 y3="0.67669"
                                 z3="-0.16695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.923062"
                                 y3="1.656853"
                                 z3="0.101281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.850663"
                                 y3="-2.595376"
                                 z3="-0.022089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.37649"
                                 y3="2.186868"
                                 z3="0.038376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.330489"
                                 y3="-2.036911"
                                 z3="-0.084154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.15469999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21NO3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,5,7,9,16,17,14,15,11,18,13,4,2,3,1/E:(8,9)(10,11)(16,17)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,16.1,17.1/rA:39OO1O1NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s8;s1s9;s10;s1;s13;s13;s14;s15;s4s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3774841 0.0750033 0.0730062</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= 11325 NPrTT= 57057 LenC2= 8357 LenP2D= 26457.</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= 222 RedAO= T EigKep= 5.64D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 200 200 200 200 200 MxSgAt= 39 MxSgA2= 39.</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">-824.861344859465</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-824.935654076694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074309217229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.151123070262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.215468993568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-823.378309330978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.772813739285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.244442087034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.866132756056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.282997065863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038554978829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.296127477516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013130411653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.313342417661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017214940144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.347837630408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034495212747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.359050916428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011213286020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.361563353637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002512437209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.361675739896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112386259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.361682161255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006421360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.361867258991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000185097736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.361867082884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000176107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.361867339569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.361867321742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.361867499982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.361867503200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.361867503398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-825.361867503454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-825.361867503</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.212859664121e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.258186807649e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.444079400572e+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=312082513.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169960 IEndB=      169960 NGot=  2818572288 MDV=  2512034448</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2512034448 LenY=  2511984723</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=  24753 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 2818571672 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=311924103.</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= 24753 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 7.15D+02 2.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 6.09D+02 6.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 1.32D+00 1.52D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">115 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 1.22D-03 4.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 1.97D-07 6.09D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 1.37D-11 5.07D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 5.12D-15 1.12D-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 544 with 120 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 185.42 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">291.832 -6.750 162.113 2.722 1.079 102.303</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">478.677 -16.378 374.008 8.644 4.032 171.096</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">PT1516.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-17T18:54:19.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.81777 -18.78940 -18.78914 -14.20123 -9.99689 -9.97345 -9.96866 -9.94089 -9.93826 -9.93587 -9.93125 -9.91199 -9.90854 -9.89978 -9.89524 -9.89276 -9.89198 -9.88313 -1.09764 -0.99490 -0.94190 -0.81487 -0.75316 -0.73616 -0.72011 -0.71077 -0.68928 -0.65193 -0.62413 -0.59825 -0.57770 -0.54753 -0.53863 -0.52816 -0.51687 -0.50416 -0.47785 -0.45936 -0.45787 -0.45763 -0.43031 -0.42525 -0.42287 -0.40644 -0.40588 -0.39102 -0.38960 -0.37988 -0.37742 -0.36187 -0.35827 -0.34522 -0.33268 -0.33058 -0.32684 -0.30736 -0.30333 -0.30171 -0.29976 -0.28855 -0.28657 -0.27905 -0.27252 -0.26203 -0.25392 -0.24782 -0.22838 -0.22421</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.12796 -0.06530 -0.03687 0.02958 0.05780 0.06634 0.07330 0.08213 0.08334 0.08770 0.10179 0.10801 0.11357 0.12486 0.12983 0.13444 0.13620 0.14337 0.14634 0.14888 0.15234 0.15531 0.15816 0.16795 0.17037 0.17690 0.17897 0.18593 0.18802 0.18810 0.19482 0.20203 0.20570 0.21582 0.21748 0.22557 0.23283 0.23938 0.24347 0.25111 0.25740 0.27180 0.27287 0.27661 0.28915 0.29279 0.29606 0.30019 0.30959 0.31211 0.31243 0.31897 0.32345 0.32990 0.34218 0.34950 0.35053 0.35769 0.36294 0.37466 0.37500 0.38652 0.38807 0.39519 0.40714 0.41168 0.42063 0.42807 0.43895 0.45298 0.46456 0.46947 0.48143 0.48346 0.49217 0.49593 0.50759 0.52760 0.54005 0.54556 0.54790 0.57297 0.58719 0.60604 0.62163 0.62936 0.64392 0.68079 0.68125 0.70211 0.73774 0.73951 0.80976 0.81282 0.82748 0.84637 0.85602 0.88011 0.88682 0.89592 0.91040 0.91331 0.93566 0.95333 0.95593 0.96930 0.97839 0.99969 1.00179 1.02314 1.03011 1.03627 1.07870 1.08416 1.08617 1.09316 1.10470 1.13154 1.14420 1.15265 1.15502 1.16219 1.18052 1.18738 1.21895 1.23808 1.26547 1.30847 1.31807 1.37375 1.41215 1.45098 1.51977 1.54993 1.74927 1.78936 22.24195 22.46868 22.50702 22.52368 22.54539 22.56804 22.59446 22.60496 22.63678 22.65944 22.66973 22.67891 22.68381 22.74465 31.35418 41.45681 41.54224 41.56375</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.247013 -0.221608 -0.220704 0.020918 -0.376075 -0.372395 -0.375390 -0.352251 -0.404636 -0.356699 -0.326528 -0.694824 0.364145 -0.309538 -0.343138 -0.361153 -0.334658 0.375676 0.197053 0.195129 0.191404 0.189602 0.192371 0.195159 0.189630 0.188523 0.218704 0.220203 0.195097 0.195542 0.217288 0.216169 0.210108 0.210214 0.216794 0.261280 0.263298 0.284445 0.287861</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.247013 -0.221608 -0.220704 0.020918 0.016107 0.008611 0.012140 0.025902 0.034271 0.033940 0.106929 -0.057709 0.364145 -0.048258 -0.079840 -0.076708 -0.046796 0.375676</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">3.08241122e+00 1.06299311e-02 7.30748430e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.91832469e+02 -6.75019111e+00 1.62113179e+02 2.72156039e+00 1.07887316e+00 1.02302994e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0007 0.0000 0.0010 3.6051 5.1411 12.1691 16.6354 28.5743 37.1969</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">15.2174 28.4971 36.7097 45.1228 70.5377 82.7751 85.3190 92.3698 123.8231 136.4439 149.0172 152.1157 163.7768 165.9801 227.4856 230.1865 298.5075 300.6207 313.1220 400.5153 417.6082 420.2479 478.1940 493.6624 496.0717 522.9996 622.3383 631.4923 665.5636 721.9714 730.9413 734.0776 756.6572 757.4833 801.4184 813.1738 821.3985 852.9963 866.8229 888.7892 940.9454 953.3512 976.1879 988.4528 994.0887 995.1222 1011.4365 1023.1875 1047.4920 1077.2535 1080.2484 1088.2309 1097.1318 1110.7869 1126.5181 1146.3763 1168.6725 1187.8385 1221.7872 1224.8754 1227.0940 1237.4496 1262.7307 1266.6020 1281.5949 1287.0597 1292.5598 1294.4800 1299.0739 1307.1406 1340.0742 1352.6860 1355.8766 1359.2258 1378.8549 1388.7577 1403.3143 1437.6843 1461.9370 1462.4217 1467.4417 1468.0045 1472.8001 1476.3538 1478.2134 1482.9364 1487.4434 1490.2718 1587.0853 1612.7207 2951.2400 2953.4947 2955.0105 2958.2639 2963.8181 2969.1629 2972.2712 2986.3399 2994.3381 2996.5965 3006.0005 3017.5972 3024.1793 3039.4021 3066.2061 3068.7900 3071.9682 3164.5784 3167.5477 3184.2954 3189.0908</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">4.5475 4.7711 2.1192 3.3213 5.3100 4.4217 3.4551 1.7520 3.4860 1.8930 2.4189 5.2549 2.6719 4.1209 1.2115 3.8765 6.6007 3.8496 4.9955 4.1671 4.4195 3.0270 3.4457 4.5413 3.0752 4.9335 7.0695 7.9864 4.5404 1.0622 1.0843 4.8359 1.3624 3.6126 1.1746 7.2763 1.2603 1.6261 1.2128 1.9022 1.1925 7.4687 1.3350 1.3325 3.2288 3.9247 1.1114 3.7155 3.1738 2.4619 2.2915 2.3174 3.0777 1.2540 2.9454 1.4069 1.4072 1.6760 1.2884 1.3953 5.2657 3.8997 1.2660 1.3021 1.0288 1.1290 1.2899 1.0995 1.1136 1.3263 1.4146 7.4830 1.6511 1.6092 1.5261 1.2172 6.5388 4.4451 1.0735 1.0782 1.1040 1.1398 1.1800 1.0504 1.2546 1.3044 1.1402 1.1503 7.8654 6.5164 1.0590 1.0583 1.0585 1.0567 1.0591 1.0588 1.0364 1.0970 1.0993 1.0592 1.1023 1.1059 1.1051 1.1049 1.1054 1.1008 1.0993 1.0885 1.0891 1.0961 1.0972</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0006 0.0023 0.0017 0.0040 0.0156 0.0179 0.0148 0.0088 0.0315 0.0208 0.0316 0.0716 0.0422 0.0669 0.0369 0.1210 0.3465 0.2050 0.2886 0.3938 0.4541 0.3150 0.4642 0.6521 0.4459 0.7951 1.6132 1.8765 1.1850 0.3262 0.3413 1.5354 0.4596 1.2213 0.4445 2.8348 0.5010 0.6971 0.5369 0.8853 0.6221 3.9994 0.7495 0.7671 1.8799 2.2899 0.6699 2.2918 2.0518 1.6833 1.5755 1.6170 2.1827 0.9116 2.2023 1.0894 1.1324 1.3932 1.1332 1.2334 4.6716 3.5183 1.1894 1.2308 0.9956 1.1019 1.2697 1.0855 1.1072 1.3351 1.4967 8.0672 1.7884 1.7517 1.7095 1.3831 7.5868 5.4132 1.3518 1.3586 1.4006 1.4472 1.5081 1.3489 1.6152 1.6901 1.4864 1.5052 11.6728 9.9857 5.4342 5.4393 5.4456 5.4485 5.4814 5.4998 5.3943 5.7642 5.8072 5.6038 5.8684 5.9334 5.9548 6.0140 6.1233 6.1079 6.1124 6.4225 6.4382 6.5482 6.5747</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">1.0660 0.7103 0.1127 0.1552 0.1635 0.6036 0.1446 0.1767 0.9731 1.8124 0.6585 0.6759 4.5424 1.1890 0.1555 1.5583 0.1335 1.2183 0.5898 0.7684 0.8778 0.0725 1.0919 2.8544 9.5268 1.3714 2.7801 34.3330 23.0409 14.4433 0.2760 5.2059 4.8166 1.9836 1.0149 19.9383 4.4262 72.5539 0.8013 2.5926 1.0102 121.4728 3.1870 0.2459 0.0466 5.7379 0.0987 10.1459 1.6850 2.1439 5.3555 27.0432 13.6903 24.2505 12.1306 1.3488 285.2524 0.0027 17.9635 0.2571 532.1215 189.9498 0.0103 5.1297 0.0546 0.8008 0.2700 0.1518 0.0043 0.7289 0.0587 88.5654 3.5329 1.1032 12.5760 11.7913 48.5489 12.6441 0.5000 0.4444 14.2209 13.0904 31.9389 13.5474 15.7809 22.1177 9.5126 19.3661 36.4757 239.0119 0.0497 1.1490 6.2278 13.7943 22.3439 154.3452 38.6461 0.2300 1.0048 35.9406 2.1248 15.8792 1.6181 96.8397 67.7489 116.7633 54.0894 6.0975 1.2782 2.6225 4.6816</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="111">21.89 41.00 52.82 64.92 101.49 119.09 122.75 132.90 178.15 196.31 214.40 218.86 235.64 238.81 327.30 331.19 429.49 432.53 450.51 576.25 600.84 604.64 688.01 710.27 713.74 752.48 895.40 908.58 957.60 1038.75 1051.66 1056.17 1088.66 1089.85 1153.06 1169.97 1181.81 1227.27 1247.16 1278.77 1353.81 1371.66 1404.51 1422.16 1430.27 1431.76 1455.23 1472.14 1507.11 1549.93 1554.23 1565.72 1578.53 1598.17 1620.81 1649.38 1681.46 1709.03 1757.88 1762.32 1765.51 1780.41 1816.79 1822.36 1843.93 1851.79 1859.70 1862.47 1869.08 1880.68 1928.07 1946.21 1950.80 1955.62 1983.86 1998.11 2019.05 2068.50 2103.40 2104.10 2111.32 2112.13 2119.03 2124.14 2126.82 2133.61 2140.10 2144.17 2283.46 2320.34 4246.17 4249.41 4251.60 4256.28 4264.27 4271.96 4276.43 4296.67 4308.18 4311.43 4324.96 4341.64 4351.11 4373.02 4411.58 4415.30 4419.87 4553.12 4557.39 4581.49 4588.38</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.326899</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.346405</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.347350</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.275591</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-825.034968</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-825.015462</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-825.014518</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-825.086277</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">217.373</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">70.941</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">151.029</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.463</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.467</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">215.595</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">64.980</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">74.099</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.177</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.931</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.429</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.020</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.968</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.138</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.961</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.824</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.959</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.765</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.955</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.609</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.929</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.040</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.917</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.853</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.904</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.685</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.900</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.646</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.887</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.506</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.624</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.884</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.481</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.799</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.899</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.877</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.692</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.676</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.425</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.693</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.673</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.413</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.701</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.346</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.766</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.469</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.961</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.781</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.432</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.900</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.783</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.426</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.891</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.835</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.298</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.715</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.849</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.264</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.674</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.852</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.259</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.668</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.878</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.199</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.603</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.398166e+24</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">23.600064</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">54.341155</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.334590e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">8.524513</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">19.628418</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.156445e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.194361</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.868212</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.760659e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.881190</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.844525</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.8347 0.0270 0.1857</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.8370</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-166.6781 -107.7113 -109.1532</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.8159 -0.7069 0.2738</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-38.8306 20.1362 18.6944 7.8159 -0.7069 0.2738</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">484.7990 -8.6464 -0.2557 -7.7803 -52.7318 7.7889 -1.8943 1.4134 -0.0572 -1.0342</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21845.9985 -611.3179 -166.6612 402.2846 -44.2595 41.9152 1.4415 5.5443 -0.0603 -3152.6019 -2937.7247 -134.8547 -0.1037 1.0105 -18.1782</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="68">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-825.3618675</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.913E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.657E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3268991</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3464054</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H21N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.0763888 -0.0905686 -0.1853133</array>
                  <array dataType="xsd:double"
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                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.15469999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H21NO3/c1-2-3-4-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,5,7,9,16,17,14,15,11,18,13,4,2,3,1/E:(8,9)(10,11)(16,17)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,16.1,17.1/rA:39OO1O1NCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s8;s1s9;s10;s1;s13;s13;s14;s15;s4s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
