<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228238</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.86735"
                        y3="-0.34581"
                        z3="-1.56968"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.36977"
                        y3="0.4466"
                        z3="0.48448"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.10675"
                        y3="-0.49056"
                        z3="-0.00434"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.01524"
                        y3="-1.45758"
                        z3="0.42458"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.03138"
                        y3="0.87646"
                        z3="0.70479"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.24509"
                        y3="-1.34748"
                        z3="-0.4879"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38041"
                        y3="1.46387"
                        z3="0.84311"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.09003"
                        y3="-0.09178"
                        z3="-0.24093"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.29966"
                        y3="1.21862"
                        z3="-0.36105"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.48721"
                        y3="-1.1443"
                        z3="0.25043"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.59676"
                        y3="-0.33495"
                        z3="-0.38116"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.01875"
                        y3="-0.31455"
                        z3="-1.10851"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.30246"
                        y3="-1.27034"
                        z3="1.47572"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.65066"
                        y3="-2.50279"
                        z3="0.3981"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.66694"
                        y3="1.59301"
                        z3="0.14589"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.47601"
                        y3="0.80167"
                        z3="1.71567"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.88291"
                        y3="-2.24234"
                        z3="-0.34465"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.92492"
                        y3="-1.37767"
                        z3="-1.54868"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.28991"
                        y3="2.55492"
                        z3="1.0153"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.8584"
                        y3="1.05984"
                        z3="1.75766"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.56066"
                        y3="-0.1514"
                        z3="0.75988"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.92891"
                        y3="-0.07721"
                        z3="-0.96501"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.71348"
                        y3="1.22606"
                        z3="-1.29977"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.01341"
                        y3="2.06104"
                        z3="-0.45007"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.5050"
                        y3="-2.15495"
                        z3="-0.21517"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.64391"
                        y3="-1.31426"
                        z3="1.33059"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.15131"
                        y3="0.57542"
                        z3="1.4535"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.1044"
                        y3="1.02655"
                        z3="0.10942"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <formula concise="C9H17NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1024</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/C9H17NO/c10-9(11)7-8-5-3-1-2-4-6-8/h8H,1-7,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,10,3,11,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,11.1/rA:28O1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7s8;s3;s1s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;/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-14460.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=000228238.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000228238</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">11 11 27 28 4 5 10 12 6 13 14 7 15 16 8 17 18 9 19 20 9 21 22 23 24 11 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.219 1.3992 1.0017 1.0083 1.5421 1.5419 1.5485 1.1216 1.5353 1.1056 1.1073 1.5354 1.1089 1.1069 1.5335 1.1082 1.1085 1.5347 1.1082 1.1082 1.535 1.1075 1.1083 1.1067 1.1077 1.5116 1.1129 1.1046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">11 11 27 4 4 4 5 5 10 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 9 9 21 7 7 7 8 8 23 3 3 3 11 11 25 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">27 28 28 5 10 12 10 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 2 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">123.3576 119.5822 116.4089 113.1101 109.7624 108.3704 110.0115 108.0475 107.3478 111.8723 110.3193 110.2262 110.1683 108.495 105.5528 115.1881 108.2448 109.9063 108.9775 108.237 105.8855 113.8508 109.0438 109.5986 108.8611 109.6072 105.5425 114.7688 108.3945 109.3576 109.1568 109.3242 105.4216 113.7484 109.6076 108.8197 109.6005 109.1108 105.6315 112.5469 110.3155 109.1161 110.1713 108.8894 105.5454 111.0738 109.196 110.6277 107.4392 112.7569 105.4922 119.0486 124.4399 116.4936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">27 27 28 28 5 5 5 10 10 10 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 5 5 5 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 3 3 25 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">1 10 1 10 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 11 25 26 11 25 26 11 25 26 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 1 2 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">173.7254 -7.7459 3.3165 -178.1548 91.6364 -31.3763 -147.5531 -145.0876 91.8997 -24.2771 -28.1413 -151.154 92.6692 -41.722 -163.9594 80.8336 -164.8603 72.9023 -42.3048 78.2406 -43.9967 -159.2038 169.8604 51.5503 -64.1245 -65.0602 176.6297 60.9549 52.2748 -66.0353 178.2899 -75.086 163.1424 48.0674 48.0122 -73.7594 171.1657 163.1033 41.3317 -73.7433 -37.5332 -159.8297 85.7226 84.3099 -37.9866 -152.4343 -160.9775 76.726 -37.7216 56.0475 -67.031 177.9069 177.9202 54.8416 -60.2205 -67.1013 169.8202 54.7581 89.5389 -33.9543 -149.471 -148.5779 87.9289 -27.5878 -33.7348 -157.228 87.2553 -74.4074 49.166 164.4728 48.675 172.2484 -72.4448 163.8947 -72.5319 42.7749 -77.839 103.7206 41.5274 -136.913 157.337 -21.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5050 NPrTT= 25035 LenC2= 4840 LenP2D= 16914.</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= 144 RedAO= T EigKep= 1.99D-03 NBF= 144</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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 11 out of a maximum of 168</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="78">0.00054 0.00158 0.00364 0.00458 0.00563 0.00630 0.01572 0.01702 0.01829 0.01854 0.03156 0.03252 0.03380 0.03903 0.04008 0.04077 0.04297 0.04582 0.04618 0.04682 0.04763 0.05002 0.05225 0.05354 0.05592 0.05960 0.06918 0.07542 0.08326 0.08433 0.08488 0.08836 0.08864 0.08887 0.08913 0.09226 0.12341 0.12495 0.12624 0.12845 0.14455 0.15673 0.15830 0.16157 0.18234 0.19040 0.21295 0.21793 0.23873 0.25886 0.27175 0.27468 0.27767 0.27911 0.28589 0.28987 0.29062 0.30678 0.31238 0.31809 0.32259 0.32770 0.32775 0.32790 0.32792 0.32808 0.32847 0.32849 0.32909 0.32910 0.33000 0.33030 0.33200 0.33537 0.44746 0.46887 0.48409 0.82106</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.16769199D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00060334 0.00000035</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000032 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="164">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="164">2.39478 2.62234 1.92374 1.92794 2.93800 2.93884 2.93569 2.09524 2.93058 2.09729 2.09694 2.93459 2.09319 2.10023 2.92602 2.09626 2.09744 2.93347 2.09425 2.09618 2.93070 2.09871 2.09608 2.09575 2.09464 2.90002 2.09493 2.09508 2.13037 2.06982 2.08298 1.99122 1.93675 1.87969 1.91993 1.88337 1.84586 1.97720 1.92843 1.89943 1.92256 1.87924 1.85190 2.03096 1.87750 1.90086 1.90556 1.88651 1.85486 2.02423 1.90319 1.88370 1.88691 1.90427 1.85439 2.02292 1.88010 1.91397 1.91164 1.88033 1.84718 2.02405 1.90303 1.88682 1.88235 1.90636 1.85406 1.97601 1.92525 1.89611 1.92591 1.88216 1.85355 1.96261 1.90030 1.92509 1.86126 1.93983 1.87095 2.12019 2.14097 2.02184 3.12205 -0.03998 -0.01410 3.10705 1.53806 -0.62865 -2.65542 -2.56464 1.55183 -0.47493 -0.55200 -2.71872 1.53771 -0.70749 -2.85064 1.42913 -2.89689 1.24314 -0.76027 1.38050 -0.76265 -2.76606 2.96537 0.90666 -1.14176 -1.09767 3.12680 1.07838 0.93181 -1.12690 3.10787 -1.24029 2.90870 0.90137 0.92962 -1.20457 3.07128 2.94168 0.80749 -1.19984 -0.65899 -2.80659 1.47412 1.46945 -0.67815 -2.68062 -2.80311 1.33247 -0.67000 0.91005 -1.21786 3.05680 3.05283 0.92492 -1.08360 -1.22075 2.93452 0.92600 1.50890 -0.65890 -2.68394 -2.64333 1.47206 -0.55299 -0.64194 -2.80973 1.44841 -1.22151 0.94592 2.96337 0.91734 3.08477 -1.18097 2.92521 -1.19055 0.82690 -0.79143 2.37088 1.29021 -1.83067 -2.95935 0.20295</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="164">-0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="164">-0.00004 0.00003 -0.00001 -0.00003 0.00006 -0.00014 0.00000 0.00001 -0.00007 0.00000 -0.00001 0.00008 0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00006 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00003 0.00002 -0.00008 0.00000 0.00000 0.00004 0.00001 -0.00005 -0.00016 -0.00006 0.00003 0.00008 0.00005 0.00008 0.00001 -0.00011 0.00007 0.00003 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00005 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00004 0.00016 -0.00001 -0.00002 -0.00011 0.00000 -0.00003 0.00011 0.00001 -0.00001 -0.00004 -0.00004 -0.00005 0.00009 0.00002 -0.00008 0.00006 -0.00008 -0.00003 0.00001 0.00004 -0.00006 -0.00001 0.00011 -0.00009 0.00002 -0.00004 0.00002 0.00022 0.00002 0.00013 -0.00007 0.00033 0.00036 0.00038 0.00025 0.00028 0.00031 0.00034 0.00037 0.00039 -0.00093 -0.00098 -0.00092 -0.00079 -0.00084 -0.00078 -0.00095 -0.00100 -0.00094 -0.00033 -0.00035 -0.00022 -0.00053 -0.00054 -0.00042 -0.00039 -0.00040 -0.00028 0.00026 0.00027 0.00031 0.00016 0.00017 0.00020 0.00017 0.00018 0.00022 0.00099 0.00103 0.00109 0.00103 0.00107 0.00113 0.00098 0.00102 0.00108 -0.00018 -0.00021 -0.00015 -0.00017 -0.00020 -0.00015 -0.00021 -0.00024 -0.00018 -0.00048 -0.00064 -0.00058 -0.00047 -0.00063 -0.00056 -0.00057 -0.00073 -0.00066 0.00001 0.00015 0.00010 0.00007 0.00021 0.00016 -0.00003 0.00011 0.00006 -0.00003 0.00017 0.00001 0.00022 -0.00005 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="164">0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00006 0.00000 0.00001 0.00006 -0.00004 -0.00002 0.00002 0.00000 0.00007 -0.00005 0.00006 -0.00010 -0.00008 -0.00003 0.00005 -0.00001 0.00009 -0.00002 -0.00002 0.00005 -0.00001 -0.00006 0.00003 0.00000 -0.00005 0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00005 -0.00010 0.00002 0.00007 0.00001 0.00007 0.00003 0.00003 -0.00006 0.00009 0.00018 -0.00025 -0.00016 0.00016 0.00025 0.00026 0.00010 0.00019 0.00020 0.00002 0.00011 0.00012 -0.00045 -0.00041 -0.00044 -0.00042 -0.00038 -0.00040 -0.00031 -0.00027 -0.00030 0.00017 0.00019 0.00015 0.00015 0.00017 0.00014 0.00015 0.00017 0.00013 0.00006 0.00005 0.00003 -0.00005 -0.00006 -0.00007 -0.00002 -0.00003 -0.00005 0.00047 0.00044 0.00046 0.00048 0.00045 0.00047 0.00047 0.00044 0.00046 0.00012 0.00013 0.00013 0.00014 0.00016 0.00015 0.00013 0.00014 0.00014 -0.00019 -0.00019 -0.00016 -0.00018 -0.00019 -0.00016 -0.00018 -0.00019 -0.00016 -0.00020 -0.00020 -0.00020 -0.00022 -0.00022 -0.00023 -0.00022 -0.00022 -0.00022 -0.00018 -0.00028 -0.00030 -0.00039 -0.00017 -0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="164">-0.00003 0.00003 0.00001 -0.00002 0.00004 -0.00015 0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00014 0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00006 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00013 0.00000 0.00002 0.00010 -0.00003 -0.00007 -0.00015 -0.00006 0.00010 0.00002 0.00011 -0.00002 -0.00006 -0.00014 0.00012 0.00003 0.00009 -0.00002 0.00001 0.00005 -0.00002 -0.00004 0.00003 -0.00004 -0.00004 0.00005 0.00002 0.00000 0.00003 -0.00005 0.00018 -0.00003 -0.00002 -0.00008 -0.00002 -0.00004 0.00012 -0.00001 0.00001 -0.00004 -0.00004 -0.00005 0.00013 0.00000 -0.00009 0.00006 -0.00007 -0.00004 -0.00004 -0.00007 -0.00004 0.00005 0.00012 -0.00002 0.00005 -0.00001 -0.00005 0.00031 0.00019 -0.00012 -0.00023 0.00049 0.00061 0.00064 0.00036 0.00048 0.00051 0.00036 0.00048 0.00052 -0.00138 -0.00139 -0.00136 -0.00121 -0.00122 -0.00119 -0.00127 -0.00127 -0.00124 -0.00016 -0.00016 -0.00007 -0.00037 -0.00037 -0.00028 -0.00024 -0.00024 -0.00015 0.00032 0.00032 0.00034 0.00011 0.00011 0.00013 0.00015 0.00015 0.00017 0.00146 0.00147 0.00154 0.00151 0.00152 0.00160 0.00146 0.00147 0.00154 -0.00005 -0.00007 -0.00002 -0.00003 -0.00005 0.00001 -0.00007 -0.00010 -0.00004 -0.00067 -0.00084 -0.00074 -0.00064 -0.00081 -0.00071 -0.00075 -0.00092 -0.00082 -0.00018 -0.00004 -0.00010 -0.00015 -0.00001 -0.00007 -0.00024 -0.00011 -0.00016 -0.00021 -0.00010 -0.00029 -0.00017 -0.00022 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="164">2.39475 2.62237 1.92375 1.92792 2.93804 2.93869 2.93572 2.09524 2.93054 2.09728 2.09694 2.93473 2.09320 2.10022 2.92598 2.09627 2.09743 2.93340 2.09426 2.09618 2.93068 2.09871 2.09609 2.09574 2.09467 2.89989 2.09493 2.09510 2.13047 2.06980 2.08290 1.99108 1.93669 1.87979 1.91995 1.88349 1.84584 1.97713 1.92829 1.89956 1.92259 1.87933 1.85188 2.03097 1.87755 1.90084 1.90553 1.88653 1.85482 2.02419 1.90324 1.88372 1.88691 1.90430 1.85434 2.02309 1.88008 1.91395 1.91156 1.88031 1.84714 2.02417 1.90302 1.88682 1.88231 1.90632 1.85402 1.97614 1.92525 1.89601 1.92597 1.88209 1.85351 1.96257 1.90023 1.92505 1.86131 1.93995 1.87093 2.12024 2.14096 2.02179 3.12236 -0.03979 -0.01422 3.10683 1.53855 -0.62805 -2.65478 -2.56428 1.55231 -0.47442 -0.55164 -2.71823 1.53822 -0.70888 -2.85203 1.42778 -2.89811 1.24193 -0.76145 1.37923 -0.76392 -2.76730 2.96521 0.90650 -1.14182 -1.09805 3.12642 1.07810 0.93157 -1.12714 3.10772 -1.23997 2.90902 0.90172 0.92973 -1.20447 3.07141 2.94183 0.80763 -1.19967 -0.65753 -2.80512 1.47567 1.47096 -0.67663 -2.67903 -2.80165 1.33394 -0.66846 0.91000 -1.21794 3.05678 3.05281 0.92487 -1.08359 -1.22082 2.93443 0.92596 1.50823 -0.65974 -2.68468 -2.64398 1.47124 -0.55370 -0.64268 -2.81065 1.44759 -1.22169 0.94588 2.96327 0.91719 3.08476 -1.18103 2.92496 -1.19065 0.82674 -0.79164 2.37077 1.28993 -1.83084 -2.95957 0.20284</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">0.000035 0.000005 0.003829 0.000603</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.549333e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">11 11 27 28 4 5 10 12 6 13 14 7 15 16 8 17 18 9 19 20 9 21 22 23 24 11 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2673 1.3877 1.018 1.0202 1.5547 1.5552 1.5535 1.1088 1.5508 1.1098 1.1097 1.5529 1.1077 1.1114 1.5484 1.1093 1.1099 1.5523 1.1082 1.1093 1.5509 1.1106 1.1092 1.109 1.1084 1.5346 1.1086 1.1087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">11 11 27 4 4 4 5 5 10 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 9 9 21 7 7 7 8 8 23 3 3 3 11 11 25 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">27 28 28 5 10 12 10 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 2 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">122.0613 118.5922 119.3458 114.0886 110.9676 107.6982 110.0038 107.9092 105.7598 113.2851 110.4909 108.8296 110.1544 107.6725 106.1058 116.3653 107.5726 108.9111 109.1807 108.0889 106.2757 115.9801 109.0448 107.9278 108.112 109.1066 106.2487 115.9046 107.7221 109.6626 109.5292 107.735 105.8356 115.9698 109.0354 108.1066 107.8508 109.2264 106.2299 113.2168 110.3087 108.639 110.3467 107.84 106.2005 112.4491 108.8791 110.2997 106.6422 111.1443 107.1975 121.4778 122.6684 115.8429</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">27 27 28 28 5 5 5 10 10 10 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 5 5 5 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 3 3 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">1 10 1 10 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 11 25 26 11 25 26 11 25 26 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 1 2 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">178.8804 -2.2908 -0.8078 178.0211 88.1243 -36.0192 -152.1441 -146.9429 88.9136 -27.2113 -31.6275 -155.771 88.1041 -40.5364 -163.3297 81.8832 -165.9798 71.2269 -43.5602 79.0966 -43.6967 -158.4838 169.9033 51.9477 -65.4178 -62.8921 179.1522 61.7867 53.3888 -64.5668 178.0677 -71.0631 166.6563 51.645 53.2635 -69.017 175.9717 168.546 46.2655 -68.7459 -37.7573 -160.8056 84.4611 84.1932 -38.8551 -153.5884 -160.6066 76.3452 -38.3882 52.1421 -69.7785 175.1419 174.9144 52.9938 -62.0859 -69.9438 168.1356 53.056 86.4534 -37.7521 -153.7787 -151.4518 84.3427 -31.6839 -36.7803 -160.9857 82.9877 -69.9875 54.1973 169.7884 52.5597 176.7445 -67.6644 167.6019 -68.2133 47.3778 -45.3454 135.8411 73.9239 -104.8896 -169.5584</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.867354"
                                 y3="-0.34581"
                                 z3="-1.569684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.369771"
                                 y3="0.446598"
                                 z3="0.484475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.10675"
                                 y3="-0.490564"
                                 z3="-0.004339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.015237"
                                 y3="-1.457584"
                                 z3="0.424583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.031378"
                                 y3="0.876463"
                                 z3="0.704786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.245094"
                                 y3="-1.347476"
                                 z3="-0.487899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.380413"
                                 y3="1.463874"
                                 z3="0.843106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.090028"
                                 y3="-0.091776"
                                 z3="-0.240926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.299663"
                                 y3="1.218624"
                                 z3="-0.361049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.487213"
                                 y3="-1.144299"
                                 z3="0.250429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.596764"
                                 y3="-0.334953"
                                 z3="-0.381158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.018747"
                                 y3="-0.314548"
                                 z3="-1.108508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.302464"
                                 y3="-1.270342"
                                 z3="1.475724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.650663"
                                 y3="-2.502789"
                                 z3="0.398103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.666943"
                                 y3="1.593005"
                                 z3="0.145893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.476013"
                                 y3="0.801668"
                                 z3="1.715665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.882905"
                                 y3="-2.242335"
                                 z3="-0.344649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.924924"
                                 y3="-1.377666"
                                 z3="-1.54868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.289913"
                                 y3="2.554917"
                                 z3="1.0153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.858398"
                                 y3="1.059843"
                                 z3="1.757657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.560656"
                                 y3="-0.151395"
                                 z3="0.75988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.928908"
                                 y3="-0.077214"
                                 z3="-0.965009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.713478"
                                 y3="1.226063"
                                 z3="-1.299765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.013411"
                                 y3="2.061042"
                                 z3="-0.450071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.5050"
                                 y3="-2.154952"
                                 z3="-0.215166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.643909"
                                 y3="-1.31426"
                                 z3="1.330588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.151313"
                                 y3="0.575421"
                                 z3="1.453497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.104401"
                                 y3="1.026545"
                                 z3="0.109418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C9H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H17NO/c10-9(11)7-8-5-3-1-2-4-6-8/h8H,1-7,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,10,3,11,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,11.1/rA:28O1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7s8;s3;s1s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0407911 0.6003394 0.5388722</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <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>
                     </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="144">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="144">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="144">1.13242 0.85928 0.97065 0.82620 1.18305 1.15884 1.07525 0.40511 0.40214 0.20653 1.15915 0.83126 0.83004 0.71464 1.05811 1.09395 0.99102 0.34638 0.40242 0.18732 1.17434 0.81410 0.72625 0.54898 0.84390 0.85954 0.90694 -0.01941 -0.00287 0.11392 1.17428 0.81417 0.72341 0.64467 0.87530 0.89711 0.89404 0.08241 0.15434 0.16709 1.17430 0.81417 0.72529 0.61713 0.88241 0.88070 0.89784 0.14416 0.14112 0.18507 1.17430 0.81421 0.72543 0.61411 0.87919 0.88818 0.89123 0.10652 0.15086 0.18015 1.17429 0.81420 0.72368 0.62110 0.86770 0.91063 0.88287 0.08595 0.19178 0.14569 1.17430 0.81424 0.72684 0.60313 0.88487 0.85966 0.91312 0.16605 0.05704 0.19812 1.17428 0.81423 0.72520 0.61727 0.89305 0.88607 0.88529 0.11026 0.11922 0.14323 1.17425 0.81411 0.72591 0.66668 0.87242 0.89918 0.91476 0.10919 0.20316 0.22274 1.17456 0.81396 0.79372 0.24282 0.83329 0.78997 0.86063 0.12898 0.13485 0.03370 0.51144 0.25932 0.51554 0.28618 0.51626 0.28843 0.51621 0.25808 0.51738 0.29750 0.51599 0.28309 0.51452 0.28142 0.51578 0.28104 0.51581 0.28935 0.51532 0.29130 0.51592 0.28265 0.51474 0.28621 0.51620 0.29010 0.50710 0.25741 0.51359 0.26947 0.50331 0.19270 0.49599 0.17972</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8602 0.8884 3.5473</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7567</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.0491 -66.7148 -72.2071</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.1319 10.9981 -0.4590</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.2746 2.6089 -2.8834 5.1319 10.9981 -0.4590</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">20.0377 18.7726 13.1979 9.0474 30.3016 30.6845 -8.4668 9.8266 -0.7617 -0.1746</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1995.2465 -542.1617 -316.9223 132.7706 111.8091 30.2408 -38.1378 65.5916 -43.1114 -413.7458 -428.1998 -149.6583 -13.9698 8.8459 22.0631</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.563319"
                                 y3="0.287745"
                                 z3="-1.503036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="3.724305"
                                 y3="0.105748"
                                 z3="0.493743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.09747"
                                 y3="-0.43542"
                                 z3="0.029871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.001956"
                                 y3="-1.448767"
                                 z3="0.455956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.051894"
                                 y3="0.971728"
                                 z3="0.67498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.263493"
                                 y3="-1.399292"
                                 z3="-0.444628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.4961"
                                 y3="1.533022"
                                 z3="0.778788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.155636"
                                 y3="-0.14277"
                                 z3="-0.293883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.431972"
                                 y3="1.223065"
                                 z3="-0.420286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.515842"
                                 y3="-1.00217"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="-0.147065"
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                              <property dictRef="g:atomicType">
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                           </atom>
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                                 y3="-0.314281"
                                 z3="-1.070531">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
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                                 x3="-1.283879"
                                 y3="-1.292428"
                                 z3="1.517945">
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                           </atom>
                           <atom elementType="H"
                                 id="a14"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
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                                 x3="0.571022"
                                 y3="1.675941"
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                           <atom elementType="H"
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                                 y3="0.94727"
                                 z3="1.697397">
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                                 x3="-1.422502"
                                 y3="2.630089"
                                 z3="0.917363">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a20"
                                 x3="-1.982676"
                                 y3="1.143966"
                                 z3="1.696568">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.657699"
                                 y3="-0.171677"
                                 z3="0.696321">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.962801"
                                 y3="-0.200057"
                                 z3="-1.052514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.86641"
                                 y3="1.27309"
                                 z3="-1.372951">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.206651"
                                 y3="2.013696"
                                 z3="-0.478656">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.596714"
                                 y3="-2.010223"
                                 z3="-0.140769">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="1.671573"
                                 y3="-1.12083"
                                 z3="1.404638">
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                              </property>
                           </atom>
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                                 x3="3.775789"
                                 y3="-0.22491"
                                 z3="1.455167">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="4.500164"
                                 y3="0.644385"
                                 z3="0.108034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                        </bondArray>
                        <formula concise="C9H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H17NO/c10-9(11)7-8-5-3-1-2-4-6-8/h8H,1-7,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,10,3,11,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,11.1/rA:28O1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7s8;s3;s1s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.316924 0.000000 2.992187 3.696210 0.000000 4.423157 4.975489 1.554722 0.000000 3.471445 3.878459 1.555166 2.609480 0.000000 5.221537 6.244951 2.593906 1.550798 3.430223 0.000000 4.820407 5.419501 2.641042 3.039649 1.552919 3.268655 0.000000 5.861215 6.929337 3.282250 2.627969 3.437152 1.548384 2.590938 0.000000 5.196162 6.323257 3.057988 3.154588 2.632023 2.627876 1.552323 1.550862 0.000000 2.461809 2.477362 1.553502 2.561070 2.546530 3.875006 3.964289 4.788534 4.590772 0.000000 1.267262 1.387682 2.566943 3.929551 3.065170 5.047857 4.582540 5.780514 5.240213 1.534625 0.000000 2.633785 4.028268 1.108755 2.166698 2.169874 2.618528 3.029826 3.289249 2.979455 2.139710 2.702208 0.000000 5.140448 5.299603 2.203849 1.109839 2.711970 2.196077 2.928234 2.847439 3.376767 3.061639 4.466211 3.065790 0.000000 4.599535 5.024458 2.182228 1.109652 3.499377 2.163589 4.128457 3.538930 4.213753 2.567559 4.028795 2.684691 1.773797 0.000000 2.903783 3.545737 2.164631 3.517453 1.107669 4.216236 2.183753 4.164437 3.079411 2.848714 2.775686 2.364846 3.780585 4.320359 0.000000 3.928219 3.649698 2.184967 3.033261 1.111392 4.135132 2.172213 4.204325 3.533486 2.645522 3.204633 3.061607 2.797752 3.787715 1.775430 0.000000 6.162521 7.072873 3.527119 2.181329 4.420790 1.109295 4.197082 2.167015 3.549794 4.623171 5.916858 3.627183 2.582710 2.396949 5.275346 4.996040 0.000000 4.833384 6.206052 2.751044 2.167154 3.782929 1.109917 3.807760 2.180477 2.958586 3.926698 4.896223 2.331091 3.093655 2.528516 4.335164 4.638003 1.775235 0.000000 5.218398 5.748162 3.534869 4.126357 2.165058 4.335689 1.108231 3.487064 2.188162 4.710833 5.060685 3.840348 3.970649 5.199957 2.360122 2.588569 5.265487 4.800687 0.000000 5.624647 5.924045 3.098281 3.036971 2.191170 3.336426 1.109253 2.644507 2.165455 4.331131 5.190331 3.722685 2.540912 4.092002 3.063919 2.373983 4.047943 4.139995 1.769045 0.000000 6.614326 7.389993 3.822959 2.956637 3.782811 2.180049 2.754144 1.110588 2.166685 5.253749 6.363352 4.097016 2.750667 3.851912 4.654483 4.310755 2.443034 3.086726 3.590941 2.353107 0.000000 6.559815 7.847040 4.208653 3.549840 4.433116 2.166873 3.527300 1.109198 2.183673 5.703036 6.629087 4.000476 3.870033 4.322402 5.037729 5.269309 2.488136 2.444113 4.282904 3.644825 1.775477 0.000000 4.539860 6.008605 2.956982 3.391266 2.752692 2.856762 2.198789 2.197988 1.109023 4.411371 4.827932 2.496073 3.908772 4.338456 2.870822 3.820169 3.878262 2.762474 2.698896 3.074433 3.094827 2.582188 0.000000 6.109077 7.254239 4.144151 4.209849 3.516968 3.541073 2.176740 2.164969 1.108438 5.659040 6.221109 4.035418 4.314386 5.271541 3.835035 4.331178 4.324587 3.861606 2.347765 2.643132 2.521879 2.408688 1.773276 0.000000 2.840908 3.067016 2.181022 2.724775 3.503625 3.920046 4.792251 5.108391 5.173257 1.108591 2.135068 2.485256 3.400644 2.294747 3.833118 3.687597 4.495524 3.818809 5.636293 5.112411 5.629372 5.917448 4.928656 6.275222 0.000000 3.351696 2.558893 2.199447 2.855748 2.807408 4.356842 4.179566 5.209944 5.065892 1.108669 2.193551 3.074422 2.962597 2.818863 3.280730 2.454138 4.987846 4.643999 4.886730 4.309067 5.459281 6.215432 5.095408 6.096648 1.784630 0.000000 3.237880 1.017999 3.950419 5.032207 4.085559 6.439047 5.598270 7.149167 6.644565 2.648612 2.112282 4.513661 5.171439 5.020576 3.968538 3.597599 7.181201 6.551067 5.955038 5.923852 7.472311 8.134794 6.486653 7.583238 3.237704 2.287565 0.000000 2.544426 1.020224 4.533850 5.897089 4.598893 7.087250 6.098751 7.706648 6.976281 3.414600 2.078844 4.715589 6.260531 5.973161 4.062341 4.423535 7.958954 6.964932 6.298889 6.693298 8.219658 8.583806 6.566723 7.849472 3.941938 3.577443 1.759307 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0705102 0.5700614 0.5228487</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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5050 NPrTT= 25035 LenC2= 4825 LenP2D= 16799.</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= 144 RedAO= T EigKep= 2.14D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28.</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">-482.163621988482</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.155075942517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008546045965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.401546539304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246470596787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.352608976576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.048937562728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.479703051187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127094074611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.495898078387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016195027200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.496146341138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000248262751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.496186716819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040375682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.496193770597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007053777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.496193725154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000045442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.496193884061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.496193885796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.496193906713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.496193912859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.496193913003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.496193913000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-482.496193913</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.803844010204e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.427630237812e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.125780930164e+02</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=56108802.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82542 IEndB=       82542 NGot=   939524096 MDV=   884939535</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939535 LenY=   884918358</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=  10440 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">-3.38447708e-01 3.49538602e-01 1.39563324e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007619055 -0.004503163 -0.069927504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005762198 -0.003695192 -0.000185966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003457579 -0.002937489 -0.002755265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027738 -0.004508338 -0.001242436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005519419 0.006339881 -0.001990885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007791749 -0.008291324 0.000673888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000330347 0.008338984 0.006297798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008006426 -0.001277697 -0.007158648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005886994 0.006729782 -0.001882076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002610848 -0.010862750 -0.001678147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008565709 0.008182136 0.060249586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001486676 -0.003113897 0.007377119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001017395 0.000133718 0.002058217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001773524 -0.000128874 -0.001329244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000150853 -0.000374250 0.000295881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001623584 -0.001509615 0.002287452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001492349 -0.000251812 0.000330077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001552968 0.000340031 0.000078341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001087945 0.000035342 0.000932083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001861878 -0.000062629 -0.000877136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000559679 0.000953512 0.001646450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000490582 -0.000806599 -0.000968760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000157839 0.000119116 -0.001254233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000820651 -0.000196831 0.000680948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000306253 0.005200701 -0.001200130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000104233 0.003633219 0.002469483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005737767 -0.001655828 0.015553741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007155438 0.004169866 -0.008480632</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069927504</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010938194</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">-482.504420418656</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.504455072584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034653927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.504454855404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000217180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.504455195614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000340210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.504455249239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.504455253371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.504455253458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.504455253458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.504455253463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-482.504455253</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">4.799383656428e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.411242020795e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.048049383164e+02</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=56108802.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82542 IEndB=       82542 NGot=   939524096 MDV=   884939535</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939535 LenY=   884918358</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=  10440 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="144">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="144">O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.799383656428D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1435S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jan  6 23:54:14 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.219463 -0.614300 0.034304 -0.426822 -0.462198 -0.424190 -0.417879 -0.397384 -0.368110 -0.602399 0.193517 0.229243 0.198274 0.195311 0.225713 0.185128 0.200914 0.204058 0.203180 0.194839 0.193375 0.201432 0.199050 0.193697 0.235491 0.216944 0.303989 0.324285</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                        <list dictRef="x:label">
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                           <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="144">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="144">1.13252 0.85920 0.97305 0.85216 1.25906 1.08493 1.03486 0.45534 0.37747 0.23674 1.15916 0.83126 0.82870 0.72244 1.01008 1.12521 0.99819 0.26752 0.45415 0.22108 1.17435 0.81413 0.72525 0.55810 0.83505 0.85445 0.91835 -0.02347 -0.00768 0.11700 1.17431 0.81418 0.72218 0.65402 0.87009 0.89085 0.89168 0.08464 0.14010 0.17888 1.17432 0.81419 0.72393 0.63346 0.87570 0.87404 0.90095 0.12427 0.13917 0.18318 1.17432 0.81423 0.72481 0.62410 0.87261 0.88274 0.89092 0.09907 0.15178 0.18216 1.17432 0.81422 0.72312 0.63438 0.86075 0.90853 0.87851 0.08794 0.17467 0.14973 1.17433 0.81425 0.72614 0.61314 0.88016 0.85288 0.91158 0.17115 0.05987 0.18725 1.17431 0.81425 0.72430 0.62820 0.89080 0.87522 0.88407 0.10775 0.11017 0.15405 1.17428 0.81411 0.72568 0.66911 0.87141 0.89702 0.90403 0.12134 0.20545 0.21248 1.17462 0.81404 0.79316 0.25224 0.84377 0.76880 0.83805 0.10036 0.15032 0.03783 0.51405 0.25040 0.51381 0.29093 0.51533 0.30170 0.51507 0.25601 0.51492 0.30345 0.51515 0.28872 0.51386 0.28816 0.51529 0.28614 0.51527 0.29695 0.51421 0.29931 0.51515 0.28761 0.51307 0.28746 0.51560 0.29733 0.50869 0.25430 0.51333 0.28411 0.49369 0.19413 0.48838 0.18076</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.265324 -0.617797 0.034474 -0.420945 -0.443218 -0.416744 -0.406170 -0.390752 -0.363119 -0.594910 0.226812 0.235549 0.195259 0.182970 0.228919 0.181635 0.196128 0.197986 0.198568 0.187779 0.186485 0.197249 0.199471 0.187070 0.237019 0.202564 0.312183 0.330861</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.83662695e-01 -3.35322497e-01 1.40755998e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7210 -0.8523 3.5777</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7478</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6744 11.2166 0.5986</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.9855 -1.6257 -5.3598 -0.6744 11.2166 0.5986</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">74.9532 8.7328 10.2943 5.8356 9.4350 32.4734 -1.4834 -0.5466 -2.4285 1.0992</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1870.1993 -542.3105 -303.9542 74.1640 107.5840 17.2929 -12.2183 38.8940 -14.4874 -453.4195 -419.0600 -148.3403 -5.5615 -2.7909 -1.5587</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-482.5044553</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">1.882E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.656E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.1935343,-1.2086518,-3.9848825,-0.5013933,8.3392869,0.4450395</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H17N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2836627 -0.3353225 1.40756</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.56331925"
                        y3="0.2877453"
                        z3="-1.50303619">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001908 -0.000020460 0.000014155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000012548 0.000017623 0.000018622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000025547 0.000039598 -0.000006471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004722 -0.000006138 0.000015273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000012236 -0.000026555 -0.000003627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000007398 -0.000001186 0.000009918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000022594 0.000004014 -0.000039013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000018299 -0.000014215 -0.000014155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004428 -0.000025421 0.000000381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000061908 0.000015697 0.000006847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000033059 0.000017409 -0.000013957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011009 -0.000012740 0.000002081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006935 0.000012436 0.000005343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006920 -0.000001765 0.000029551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004651 0.000007374 -0.000007245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006122 0.000014973 -0.000008818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006081 -0.000013115 0.000010298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006055 -0.000023944 0.000010254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000009903 0.000005489 -0.000030449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008025 0.000015887 -0.000013286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002226 -0.000004816 -0.000007396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000369 -0.000021494 -0.000006514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001560 -0.000014062 -0.000013839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009403 -0.000012238 -0.000026956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002618 0.000001479 0.000023900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005790 0.000014062 0.000018938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000011936 0.000025221 0.000016636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007302 0.000006888 0.000009529</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.72430496"
                        y3="0.10574846"
                        z3="0.49374268"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.09747043"
                        y3="-0.43541953"
                        z3="0.02987139"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.00195648"
                        y3="-1.44876695"
                        z3="0.45595571"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.05189402"
                        y3="0.97172822"
                        z3="0.67498028"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.2634934"
                        y3="-1.39929232"
                        z3="-0.44462769"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.49610018"
                        y3="1.53302188"
                        z3="0.77878795"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.15563616"
                        y3="-0.14276971"
                        z3="-0.29388258"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.43197156"
                        y3="1.22306474"
                        z3="-0.42028578"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.51584168"
                        y3="-1.00217035"
                        z3="0.3133927"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.62484017"
                        y3="-0.14706492"
                        z3="-0.3142944"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.03600347"
                        y3="-0.31428056"
                        z3="-1.07053081"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.28387919"
                        y3="-1.29242772"
                        z3="1.51794487"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.58532002"
                        y3="-2.47548351"
                        z3="0.3960049"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.5710217"
                        y3="1.67594111"
                        z3="0.08932603"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.38314447"
                        y3="0.94726984"
                        z3="1.69739688"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.88880922"
                        y3="-2.2926462"
                        z3="-0.24107554"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.93298468"
                        y3="-1.48562682"
                        z3="-1.50067015"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.42250155"
                        y3="2.63008877"
                        z3="0.91736309"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.98267589"
                        y3="1.14396553"
                        z3="1.69656847"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.65769929"
                        y3="-0.17167681"
                        z3="0.69632112"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.96280141"
                        y3="-0.20005664"
                        z3="-1.05251408"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.8664105"
                        y3="1.27309005"
                        z3="-1.37295088"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.20665112"
                        y3="2.01369648"
                        z3="-0.47865596"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.59671352"
                        y3="-2.01022343"
                        z3="-0.14076892"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.67157274"
                        y3="-1.1208304"
                        z3="1.40463755"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.77578946"
                        y3="-0.22490954"
                        z3="1.45516685"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.50016382"
                        y3="0.64438501"
                        z3="0.10803353"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1024</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H17NO/c10-9(11)7-8-5-3-1-2-4-6-8/h8H,1-7,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,10,3,11,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,11.1/rA:28O1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7s8;s3;s1s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228238</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H17NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.56332"
                        y3="0.28775"
                        z3="-1.50304"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.72431"
                        y3="0.10575"
                        z3="0.49374"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.09747"
                        y3="-0.43542"
                        z3="0.02987"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.00196"
                        y3="-1.44877"
                        z3="0.45596"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.05189"
                        y3="0.97173"
                        z3="0.67498"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.26349"
                        y3="-1.39929"
                        z3="-0.44463"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4961"
                        y3="1.53302"
                        z3="0.77879"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.15564"
                        y3="-0.14277"
                        z3="-0.29388"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.43197"
                        y3="1.22307"
                        z3="-0.42029"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.51584"
                        y3="-1.00217"
                        z3="0.31339"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.62484"
                        y3="-0.14707"
                        z3="-0.31429"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.0360"
                        y3="-0.31428"
                        z3="-1.07053"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.28388"
                        y3="-1.29243"
                        z3="1.51795"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.58532"
                        y3="-2.47548"
                        z3="0.39601"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.57102"
                        y3="1.67594"
                        z3="0.08933"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.38314"
                        y3="0.94727"
                        z3="1.6974"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.88881"
                        y3="-2.29265"
                        z3="-0.24108"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.93299"
                        y3="-1.48563"
                        z3="-1.50067"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.4225"
                        y3="2.63009"
                        z3="0.91736"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.98268"
                        y3="1.14397"
                        z3="1.69657"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.6577"
                        y3="-0.17168"
                        z3="0.69632"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.9628"
                        y3="-0.20006"
                        z3="-1.05251"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.86641"
                        y3="1.27309"
                        z3="-1.37295"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.20665"
                        y3="2.0137"
                        z3="-0.47866"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.59671"
                        y3="-2.01022"
                        z3="-0.14077"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.67157"
                        y3="-1.12083"
                        z3="1.40464"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.77579"
                        y3="-0.22491"
                        z3="1.45517"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.50016"
                        y3="0.64439"
                        z3="0.10803"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
               </bondArray>
               <formula concise="C9H17NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1024</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/C9H17NO/c10-9(11)7-8-5-3-1-2-4-6-8/h8H,1-7,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,10,3,11,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,11.1/rA:28O1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7s8;s3;s1s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;/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-15096.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=000228238-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000228238</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000480 0.000128 0.141783 0.032456</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.709601e-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">643.9942704604</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.563319"
                                 y3="0.287745"
                                 z3="-1.503036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.724305"
                                 y3="0.105748"
                                 z3="0.493743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.09747"
                                 y3="-0.43542"
                                 z3="0.029871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.001956"
                                 y3="-1.448767"
                                 z3="0.455956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.051894"
                                 y3="0.971728"
                                 z3="0.67498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.263493"
                                 y3="-1.399292"
                                 z3="-0.444628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.4961"
                                 y3="1.533022"
                                 z3="0.778788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.155636"
                                 y3="-0.14277"
                                 z3="-0.293883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.431972"
                                 y3="1.223065"
                                 z3="-0.420286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.515842"
                                 y3="-1.00217"
                                 z3="0.313393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.62484"
                                 y3="-0.147065"
                                 z3="-0.314294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.036003"
                                 y3="-0.314281"
                                 z3="-1.070531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.283879"
                                 y3="-1.292428"
                                 z3="1.517945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.58532"
                                 y3="-2.475484"
                                 z3="0.396005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.571022"
                                 y3="1.675941"
                                 z3="0.089326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.383144"
                                 y3="0.94727"
                                 z3="1.697397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.888809"
                                 y3="-2.292646"
                                 z3="-0.241076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.932985"
                                 y3="-1.485627"
                                 z3="-1.50067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.422502"
                                 y3="2.630089"
                                 z3="0.917363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.982676"
                                 y3="1.143966"
                                 z3="1.696568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.657699"
                                 y3="-0.171677"
                                 z3="0.696321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.962801"
                                 y3="-0.200057"
                                 z3="-1.052514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.86641"
                                 y3="1.27309"
                                 z3="-1.372951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.206651"
                                 y3="2.013696"
                                 z3="-0.478656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.596714"
                                 y3="-2.010223"
                                 z3="-0.140769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.671573"
                                 y3="-1.12083"
                                 z3="1.404638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.775789"
                                 y3="-0.22491"
                                 z3="1.455167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.500164"
                                 y3="0.644385"
                                 z3="0.108034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                        </bondArray>
                        <formula concise="C9H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H17NO/c10-9(11)7-8-5-3-1-2-4-6-8/h8H,1-7,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,10,3,11,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,11.1/rA:28O1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7s8;s3;s1s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.316924 0.000000 2.992187 3.696211 0.000000 4.423156 4.975489 1.554721 0.000000 3.471444 3.878459 1.555166 2.609480 0.000000 5.221536 6.244951 2.593905 1.550798 3.430223 0.000000 4.820406 5.419501 2.641043 3.039649 1.552919 3.268655 0.000000 5.861215 6.929336 3.282249 2.627970 3.437152 1.548383 2.590938 0.000000 5.196162 6.323258 3.057988 3.154589 2.632024 2.627876 1.552323 1.550862 0.000000 2.461809 2.477361 1.553502 2.561070 2.546530 3.875006 3.964289 4.788534 4.590772 0.000000 1.267262 1.387682 2.566943 3.929550 3.065170 5.047857 4.582539 5.780514 5.240214 1.534624 0.000000 2.633785 4.028269 1.108755 2.166698 2.169874 2.618527 3.029827 3.289249 2.979455 2.139710 2.702209 0.000000 5.140448 5.299603 2.203849 1.109839 2.711970 2.196077 2.928235 2.847439 3.376768 3.061639 4.466211 3.065790 0.000000 4.599535 5.024458 2.182228 1.109652 3.499377 2.163589 4.128458 3.538930 4.213754 2.567559 4.028795 2.684692 1.773797 0.000000 2.903782 3.545737 2.164632 3.517453 1.107669 4.216235 2.183753 4.164437 3.079411 2.848714 2.775685 2.364846 3.780585 4.320360 0.000000 3.928219 3.649698 2.184968 3.033261 1.111392 4.135131 2.172212 4.204325 3.533486 2.645522 3.204633 3.061608 2.797752 3.787715 1.775430 0.000000 6.162521 7.072873 3.527118 2.181330 4.420790 1.109295 4.197082 2.167015 3.549794 4.623171 5.916858 3.627182 2.582710 2.396949 5.275346 4.996039 0.000000 4.833384 6.206053 2.751043 2.167155 3.782929 1.109916 3.807760 2.180476 2.958586 3.926699 4.896224 2.331091 3.093655 2.528516 4.335164 4.638003 1.775234 0.000000 5.218398 5.748163 3.534869 4.126357 2.165058 4.335689 1.108231 3.487064 2.188162 4.710833 5.060686 3.840348 3.970649 5.199958 2.360123 2.588569 5.265487 4.800687 0.000000 5.624647 5.924046 3.098281 3.036971 2.191170 3.336426 1.109252 2.644507 2.165455 4.331132 5.190331 3.722685 2.540913 4.092003 3.063919 2.373983 4.047943 4.139995 1.769044 0.000000 6.614326 7.389992 3.822958 2.956637 3.782811 2.180049 2.754144 1.110589 2.166685 5.253749 6.363352 4.097016 2.750667 3.851912 4.654483 4.310755 2.443034 3.086725 3.590941 2.353107 0.000000 6.559814 7.847039 4.208652 3.549840 4.433115 2.166873 3.527300 1.109197 2.183673 5.703036 6.629087 4.000476 3.870033 4.322401 5.037729 5.269308 2.488136 2.444113 4.282903 3.644824 1.775476 0.000000 4.539860 6.008605 2.956982 3.391266 2.752691 2.856761 2.198789 2.197988 1.109024 4.411371 4.827931 2.496073 3.908773 4.338456 2.870822 3.820169 3.878262 2.762474 2.698896 3.074433 3.094827 2.582188 0.000000 6.109076 7.254239 4.144151 4.209849 3.516968 3.541072 2.176740 2.164969 1.108437 5.659040 6.221108 4.035418 4.314386 5.271541 3.835035 4.331178 4.324587 3.861606 2.347764 2.643132 2.521878 2.408688 1.773276 0.000000 2.840907 3.067015 2.181022 2.724775 3.503625 3.920047 4.792251 5.108391 5.173257 1.108591 2.135067 2.485256 3.400644 2.294748 3.833118 3.687597 4.495525 3.818810 5.636293 5.112411 5.629372 5.917448 4.928655 6.275222 0.000000 3.351695 2.558893 2.199448 2.855748 2.807408 4.356842 4.179566 5.209944 5.065893 1.108669 2.193550 3.074422 2.962597 2.818864 3.280730 2.454138 4.987846 4.643999 4.886730 4.309067 5.459281 6.215432 5.095407 6.096648 1.784631 0.000000 3.237879 1.017999 3.950419 5.032206 4.085559 6.439047 5.598270 7.149166 6.644566 2.648611 2.112282 4.513661 5.171438 5.020576 3.968537 3.597599 7.181200 6.551067 5.955038 5.923851 7.472311 8.134793 6.486653 7.583238 3.237703 2.287564 0.000000 2.544427 1.020225 4.533851 5.897089 4.598893 7.087250 6.098751 7.706648 6.976281 3.414600 2.078844 4.715590 6.260531 5.973161 4.062341 4.423536 7.958954 6.964933 6.298889 6.693298 8.219657 8.583806 6.566723 7.849472 3.941937 3.577442 1.759307 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H17NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.568024"
                                 y3="0.211311"
                                 z3="1.531018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.726916"
                                 y3="0.272673"
                                 z3="-0.47431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.112975"
                                 y3="-0.389431"
                                 z3="-0.070552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.967049"
                                 y3="-1.372085"
                                 z3="-0.604498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.066399"
                                 y3="1.07659"
                                 z3="-0.55753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.226835"
                                 y3="-1.447121"
                                 z3="0.29677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.521868"
                                 y3="1.616494"
                                 z3="-0.598435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.144447"
                                 y3="-0.199986"
                                 z3="0.285081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.448013"
                                 y3="1.15817"
                                 z3="0.55997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.541656"
                                 y3="-0.892858"
                                 z3="-0.41523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.634984"
                                 y3="-0.089348"
                                 z3="0.301761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.052124"
                                 y3="-0.390815"
                                 z3="1.036531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.254985"
                                 y3="-1.106117"
                                 z3="-1.642812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.529713"
                                 y3="-2.390536"
                                 z3="-0.65762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.543862"
                                 y3="1.7249"
                                 z3="0.101413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.366219"
                                 y3="1.173081"
                                 z3="-1.576708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.834643"
                                 y3="-2.325293"
                                 z3="-0.003093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.891747"
                                 y3="-1.641885"
                                 z3="1.336817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.4707"
                                 y3="2.723403"
                                 z3="-0.616021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.003063"
                                 y3="1.320519"
                                 z3="-1.55305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.648558"
                                 y3="-0.130435"
                                 z3="-0.702057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.948202"
                                 y3="-0.356364"
                                 z3="1.033306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.880943"
                                 y3="1.115003"
                                 z3="1.512074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.238251"
                                 y3="1.921789"
                                 z3="0.70503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.64401"
                                 y3="-1.942742"
                                 z3="-0.074288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.696726"
                                 y3="-0.888104"
                                 z3="-1.512991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.782377"
                                 y3="0.050417"
                                 z3="-1.466201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.492862"
                                 y3="0.781436"
                                 z3="-0.032331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                        </bondArray>
                        <formula concise="C9H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">138.1024</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H17NO/c10-9(11)7-8-5-3-1-2-4-6-8/h8H,1-7,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,10,3,11,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,11.1/rA:28O1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7s8;s3;s1s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0705102 0.5700614 0.5228487</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= 5050 NPrTT= 25035 LenC2= 4825 LenP2D= 16799.</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= 144 RedAO= T EigKep= 2.14D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28.</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">-482.176358002778</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.106058450750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.070299552028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.379336480165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.273278029415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.280068230693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.099268249473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.471576584822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.191508354130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.503495404179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031918819357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.504123756119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000628351940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.504305503356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181747237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.504315887135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010383779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.504528688628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000212801493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.504529062669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000374041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.504529066298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.504529107032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.504529109395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.504529110187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.504529110201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-482.504529110200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-482.504529110</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.799380057826e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.411241659923e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.048048545694e+02</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=56109046.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82786 IEndB=       82786 NGot=   939524096 MDV=   884939291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939291 LenY=   884918114</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=  10440 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523668 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=56034397.</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= 10440 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 4.99D-15 1.15D-09 XBig12= 1.13D+02 5.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 4.99D-15 1.15D-09 XBig12= 1.94D+01 8.56D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 4.99D-15 1.15D-09 XBig12= 4.80D-02 2.64D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 4.99D-15 1.15D-09 XBig12= 1.10D-05 2.74D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 4 Test12= 4.99D-15 1.15D-09 XBig12= 6.26D-10 3.32D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.99D-15 1.15D-09 XBig12= 2.33D-14 1.60D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 375 with 87 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 103.15 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">120.834 -4.238 94.908 6.213 1.318 93.694</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">165.984 -7.427 146.771 12.561 5.635 185.232</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">PT1091.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jan  6 23:58:57 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-18.72634 -14.02101 -10.00057 -9.90288 -9.89431 -9.88429 -9.88349 -9.88221 -9.88189 -9.88103 -9.88061 -0.93879 -0.82365 -0.74355 -0.69992 -0.67531 -0.64012 -0.57402 -0.56657 -0.52653 -0.49546 -0.49090 -0.47169 -0.42318 -0.41198 -0.41008 -0.38314 -0.37419 -0.36600 -0.34788 -0.34185 -0.33733 -0.32166 -0.31538 -0.30797 -0.27894 -0.27192 -0.26748 -0.25767 -0.25598 -0.25431 -0.22637 -0.19649</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">-0.01847 0.05203 0.08836 0.09477 0.09987 0.10607 0.10986 0.12099 0.12302 0.13475 0.14406 0.15232 0.15376 0.15960 0.16731 0.17709 0.17952 0.18332 0.19261 0.20289 0.20990 0.21750 0.23087 0.24146 0.24694 0.26006 0.26286 0.26566 0.29288 0.30261 0.31065 0.31884 0.32225 0.32874 0.34513 0.35312 0.36594 0.38240 0.38531 0.40470 0.41187 0.41946 0.43426 0.43995 0.45913 0.47740 0.48222 0.49570 0.49861 0.50987 0.51695 0.52242 0.53988 0.55917 0.57393 0.61072 0.62856 0.71747 0.74355 0.78414 0.79378 0.80861 0.86543 0.87946 0.89171 0.91267 0.93520 0.97044 0.98197 0.99063 1.01029 1.02153 1.06827 1.09359 1.10955 1.11981 1.12203 1.13135 1.15051 1.16946 1.17581 1.20500 1.21770 1.28633 1.35016 1.40283 1.41473 1.46441 1.53597 1.71085 22.42108 22.51032 22.56952 22.59688 22.64442 22.67568 22.69395 22.69766 22.71256 31.44648 41.56933</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.265274 -0.617756 0.034475 -0.421116 -0.443285 -0.416750 -0.406071 -0.390423 -0.363458 -0.594929 0.226656 0.235583 0.195305 0.183014 0.228979 0.181627 0.196137 0.197998 0.198595 0.187801 0.186402 0.197195 0.199578 0.187119 0.237009 0.202530 0.312192 0.330868</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.265274 0.025303 0.270058 -0.042796 -0.032680 -0.022616 -0.019675 -0.006826 0.023239 -0.155390 0.226656</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.86734672e-01 -1.73247102e-01 -1.43623323e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.20833592e+02 -4.23837991e+00 9.49079315e+01 6.21312653e+00 1.31768358e+00 9.36936411e+01</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">-6.1398 -0.0006 -0.0005 -0.0005 9.5762 23.7133 36.4381 57.3830 83.9808</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">31.0630 57.3262 83.9771 141.3886 151.4574 221.0136 280.8755 305.8436 331.7933 356.3707 390.9737 427.7542 485.2737 498.3780 514.1182 535.6719 607.8080 676.1034 729.8959 786.8474 818.6198 821.7477 846.5191 849.8503 891.8412 925.3512 954.4269 1006.1364 1016.1780 1034.4714 1051.2603 1064.8334 1070.9047 1131.1145 1145.2507 1151.0455 1193.3308 1202.7184 1207.5544 1238.9149 1270.9623 1279.1992 1280.0511 1302.9539 1324.6292 1337.3274 1341.8225 1350.1500 1351.8127 1357.6786 1361.7027 1369.7595 1440.4689 1462.2876 1464.4995 1466.6270 1468.8181 1478.4091 1484.5628 1593.2421 1639.1499 2947.8423 2952.5064 2955.1837 2961.7871 2967.7134 2968.6084 2972.3617 2988.0595 3005.8309 3007.2079 3012.9996 3021.4914 3028.3568 3029.7636 3038.9297 3515.2714 3673.7961</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">4.7025 3.6091 3.2808 3.3340 1.9170 2.3998 2.7282 2.6145 2.6003 2.2288 2.1690 2.3541 1.6214 1.6908 1.4098 2.3863 1.6356 2.0903 2.1373 2.0588 1.7203 1.9606 1.7202 2.0956 2.5055 2.0189 2.1908 1.5580 2.1319 1.5260 1.6557 2.3212 2.4721 1.9176 2.1389 1.4142 1.3640 1.3862 1.3452 1.2569 1.2266 1.2328 1.2197 1.4487 1.2520 1.3702 1.4382 1.5435 1.4583 1.5672 1.7407 1.5135 1.1157 1.0814 1.0874 1.0840 1.0892 1.0861 1.0846 1.4695 3.3703 1.0626 1.0596 1.0609 1.0648 1.0606 1.0615 1.0649 1.0814 1.0991 1.0986 1.0968 1.1013 1.0998 1.1018 1.0997 1.0446 1.1041</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0027 0.0070 0.0136 0.0393 0.0259 0.0691 0.1268 0.1441 0.1687 0.1668 0.1953 0.2538 0.2250 0.2474 0.2195 0.4034 0.3560 0.5630 0.6709 0.7510 0.6792 0.7800 0.7263 0.8917 1.1741 1.0186 1.1758 0.9293 1.2970 0.9621 1.0781 1.5507 1.6704 1.4455 1.6528 1.1040 1.1444 1.1814 1.1557 1.1367 1.1674 1.1885 1.1774 1.4490 1.2943 1.4438 1.5257 1.6578 1.5701 1.7020 1.9017 1.6731 1.3640 1.3624 1.3741 1.3738 1.3845 1.3987 1.4084 2.1977 5.3352 5.4404 5.4420 5.4588 5.5034 5.5037 5.5116 5.5434 5.6887 5.8509 5.8538 5.8662 5.9239 5.9425 5.9589 5.9837 7.6056 8.7802</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">12.9426 3.1642 0.6030 6.4267 0.4163 0.0636 0.3106 1.0792 1.7237 0.6427 2.0960 0.6534 26.3847 4.8544 153.3183 23.9111 58.3449 45.7420 0.8563 0.5812 7.8680 1.4662 3.2221 2.2920 4.3753 1.5971 3.5671 2.1670 3.1983 3.5690 1.4829 2.6574 0.1387 0.3707 2.9188 9.3458 1.8530 8.1229 1.9018 0.9513 3.3766 0.6875 6.2924 60.7612 1.2898 0.2035 0.1169 2.8660 14.2572 22.6030 54.8281 19.2242 11.2405 1.8143 12.0465 4.9310 10.5178 11.8120 14.0747 60.8062 266.9667 30.4149 19.9841 27.7209 41.7435 14.7655 65.2616 17.5366 28.5022 35.1177 75.3992 22.0778 24.8126 66.1144 22.9961 148.0839 27.1778 20.2765</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">0.13 0.26 -0.09 -0.19 -0.31 0.08 0.00 0.03 -0.03 -0.01 0.03 -0.06 0.04 0.04 0.03 -0.02 -0.03 -0.04 0.05 0.02 0.07 0.00 -0.05 0.03 0.02 -0.05 0.07 0.00 0.07 -0.06 -0.01 0.03 -0.02 0.00 -0.01 -0.03 0.01 0.07 -0.04 -0.02 0.04 -0.11 0.04 0.02 0.05 0.06 0.09 0.03 -0.03 -0.03 -0.07 -0.04 -0.07 -0.05 0.07 0.02 0.12 0.06 0.04 0.07 0.02 -0.02 0.04 -0.01 -0.09 0.04 0.00 -0.07 0.06 0.03 -0.07 0.11 -0.01 0.04 -0.12 0.00 0.13 -0.06 -0.31 -0.50 0.13 -0.22 -0.38 0.11 0.13 -0.14 0.05 -0.05 0.03 0.16 -0.01 0.04 -0.13 0.01 0.00 -0.02 0.05 0.01 -0.20 -0.08 0.01 0.10 0.06 -0.01 -0.08 -0.06 0.00 0.16 -0.07 0.02 0.03 -0.01 0.06 -0.13 0.03 -0.02 0.03 -0.06 0.10 -0.13 0.11 -0.04 0.00 -0.01 0.01 -0.03 -0.02 0.05 -0.30 0.15 -0.05 -0.25 -0.05 0.00 0.18 -0.18 0.03 0.07 0.07 -0.01 -0.13 0.15 -0.06 -0.02 0.05 -0.04 0.22 -0.15 0.02 0.26 -0.17 0.08 -0.02 -0.07 0.01 0.08 0.00 0.03 -0.24 -0.08 0.19 -0.13 -0.13 0.13 0.14 -0.02 -0.03 0.28 0.12 0.14 -0.01 0.11 0.07 0.00 0.02 -0.07 -0.05 0.03 -0.03 -0.09 -0.06 -0.09 -0.11 0.02 -0.03 -0.09 -0.10 0.03 0.07 -0.07 0.04 0.05 -0.17 -0.01 0.11 0.01 -0.12 0.09 0.07 0.03 0.03 0.09 -0.02 -0.05 0.02 0.02 -0.08 0.05 -0.04 -0.14 -0.20 -0.11 -0.22 0.06 -0.18 -0.17 0.10 0.05 -0.17 0.02 -0.16 -0.11 -0.17 0.03 0.17 0.01 0.15 0.09 -0.02 0.15 0.08 -0.10 0.05 0.08 -0.23 -0.11 0.06 -0.21 0.02 0.22 0.01 -0.07 0.25 -0.05 -0.28 0.10 0.08 -0.02 0.02 0.16 0.19 -0.05 0.21 0.02 -0.09 0.00 0.09 0.04 -0.05 -0.12 0.01 0.01 -0.06 0.05 -0.08 -0.05 0.18 0.00 0.04 0.08 -0.10 -0.04 0.01 -0.01 0.05 -0.02 -0.01 0.05 -0.04 -0.04 -0.03 -0.16 0.05 0.01 -0.07 -0.16 -0.23 0.01 0.01 -0.10 0.04 0.07 -0.09 0.09 0.04 -0.14 0.38 -0.25 0.11 0.27 0.02 0.03 0.16 0.00 0.13 0.09 -0.12 -0.04 -0.07 -0.19 -0.10 -0.02 -0.05 0.02 -0.05 0.03 0.09 -0.05 0.04 0.07 0.00 -0.02 0.07 -0.11 -0.14 -0.07 -0.30 0.01 0.14 -0.16 -0.12 0.08 0.05 0.09 0.15 0.12 0.01 -0.02 -0.01 -0.03 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.08 0.11 0.03 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               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="28">15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">155.13101</scalar>
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99988 6.6E-4 0.01551 -5.7E-4 0.99999 -0.00541 -0.01551 0.0054 0.99987</matrix>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.07051 0.57006 0.52285</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">656210.5</scalar>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
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                             dictRef="cc:zpe.thermalcorrener"
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                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.262443</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.211867</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-482.254592</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-482.243031</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-482.242086</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-482.292662</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">164.093</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">44.870</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">106.445</scalar>
                     </list>
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                        <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">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.027</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">30.633</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">162.315</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">38.909</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">34.785</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.760</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.912</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.785</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.901</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.654</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.809</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.951</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.681</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.709</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.528</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.696</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.663</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.385</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.714</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.251</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.732</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.562</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.138</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.759</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.489</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.996</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.789</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.410</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.866</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.841</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.283</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.696</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.854</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.254</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.662</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.624</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.575</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.015</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.436</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-224.391120</scalar>
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                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.324446e+18</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">17.511142</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.386685e+04</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.145529</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.110479e+07</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">13.915169</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000228238</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7288 -0.4404 -3.6505</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7485</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7542 11.2437 -0.5477</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.9808 -1.5222 -5.4586 -0.7542 11.2437 -0.5477</array>
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="43">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.351E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.282E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2499374</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2614984</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H17N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2839443 -0.3352807 1.4078209</array>
                  <array dataType="xsd:double"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000347485 -0.000114177 0.000163339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000062060 0.000120270 0.000020645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001164 0.000003892 0.000024766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000018725 -0.000011602 -0.000054023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000172153 -0.000028972 -0.000038948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000055148 0.000103740 0.000010085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000036146 -0.000009974 0.000016498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000017544 -0.000014942 -0.000008873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000006426 0.000023093 -0.000006028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000059842 -0.000038243 -0.000041735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000022551 0.000005279 0.000004626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000010120 0.000003275 -0.000039178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000116687 -0.000033861 0.000063179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000012906 -0.000013468 -0.000013832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000006579 0.000042308 -0.000016617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000035840 -0.000013904 0.000128858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000011689 -0.000007040 -0.000024732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000044343 0.000002452 0.000016153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000043133 0.000006777 0.000109273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000031587 0.000019212 0.000024866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000004840 0.000000780 0.000008982</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.724305"
                        y3="0.105748"
                        z3="0.493743"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.09747"
                        y3="-0.43542"
                        z3="0.029871"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.001956"
                        y3="-1.448767"
                        z3="0.455956"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.051894"
                        y3="0.971728"
                        z3="0.67498"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.263493"
                        y3="-1.399292"
                        z3="-0.444628"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4961"
                        y3="1.533022"
                        z3="0.778788"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.155636"
                        y3="-0.14277"
                        z3="-0.293883"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.431972"
                        y3="1.223065"
                        z3="-0.420286"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.515842"
                        y3="-1.00217"
                        z3="0.313393"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.62484"
                        y3="-0.147065"
                        z3="-0.314294"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.036003"
                        y3="-0.314281"
                        z3="-1.070531"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.283879"
                        y3="-1.292428"
                        z3="1.517945"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.58532"
                        y3="-2.475484"
                        z3="0.396005"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.571022"
                        y3="1.675941"
                        z3="0.089326"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.383144"
                        y3="0.94727"
                        z3="1.697397"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.888809"
                        y3="-2.292646"
                        z3="-0.241076"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.932985"
                        y3="-1.485627"
                        z3="-1.50067"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.422502"
                        y3="2.630089"
                        z3="0.917363"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.982676"
                        y3="1.143966"
                        z3="1.696568"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.657699"
                        y3="-0.171677"
                        z3="0.696321"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.962801"
                        y3="-0.200057"
                        z3="-1.052514"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.86641"
                        y3="1.27309"
                        z3="-1.372951"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.206651"
                        y3="2.013696"
                        z3="-0.478656"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.596714"
                        y3="-2.010223"
                        z3="-0.140769"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.671573"
                        y3="-1.12083"
                        z3="1.404638"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.775789"
                        y3="-0.22491"
                        z3="1.455167"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.500164"
                        y3="0.644385"
                        z3="0.108034"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">138.1024</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H17NO/c10-9(11)7-8-5-3-1-2-4-6-8/h8H,1-7,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,4,5,10,3,11,2,1/E:(1,2)(3,4)(5,6)/CRV:9.3,11.1/rA:28O1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7s8;s3;s1s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
