<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000129646</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.6456"
                        y3="0.1531"
                        z3="0.6547"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.1046"
                        y3="-0.2546"
                        z3="-0.3814"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.7452"
                        y3="-0.0479"
                        z3="0.1264"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.7278"
                        y3="-0.3807"
                        z3="-0.9803"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7102"
                        y3="-0.2377"
                        z3="-0.5426"/>
                  <atom elementType="C" id="a6" x3="1.6285" y3="1.3959" z3="0.6151"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.0843"
                        y3="-0.0067"
                        z3="0.6632"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3636"
                        y3="-1.3283"
                        z3="0.0079"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3492"
                        y3="0.9816"
                        z3="-0.6998"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.4974"
                        y3="-0.2171"
                        z3="0.1599"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.6921"
                        y3="-1.1963"
                        z3="0.4120"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.6778"
                        y3="1.1139"
                        z3="-0.2955"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3493"
                        y3="0.0248"
                        z3="0.2604"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.5620"
                        y3="-0.7215"
                        z3="0.9744"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.8877"
                        y3="-1.4080"
                        z3="-1.3366"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.9006"
                        y3="0.2582"
                        z3="-1.8579"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.2013"
                        y3="-1.2100"
                        z3="-0.7245"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.6082"
                        y3="1.6346"
                        z3="0.9269"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.9140"
                        y3="2.1143"
                        z3="-0.1618"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.2224"
                        y3="1.5935"
                        z3="1.5125"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.0655"
                        y3="1.0274"
                        z3="1.0163"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.9117"
                        y3="-0.6657"
                        z3="1.5224"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.8594"
                        y3="-2.2823"
                        z3="0.1321"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.8394"
                        y3="1.8345"
                        z3="-1.1387"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.6476"
                        y3="-1.2475"
                        z3="-0.1799"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.7256"
                        y3="0.4543"
                        z3="-0.6751"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.2200"
                        y3="-0.0190"
                        z3="0.9584"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.2038"
                        y3="-2.0521"
                        z3="0.8441"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.1847"
                        y3="2.0671"
                        z3="-0.4178"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.9508"
                        y3="-0.6971"
                        z3="1.0154"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
               </bondArray>
               <formula concise="C 11 H 17 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</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/C11H17NO/c1-3-12-9(2)8-10-4-6-11(13)7-5-10/h4-7,9,12-13H,3,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,11,12,4,3,5,13,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:30ONCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s2;s5;s5;s7;s8;s9;s1s11s12;s3;s4;s4;s2;s6;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3980.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=000129646.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000129646</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">13 30 3 7 17 4 6 14 5 15 16 8 9 18 19 20 10 21 22 11 23 12 24 25 26 27 13 28 13 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.361 0.9727 1.4658 1.4534 1.0197 1.5397 1.5287 1.0984 1.5099 1.099 1.0992 1.3854 1.3855 1.0933 1.096 1.0941 1.5147 1.0929 1.0965 1.3949 1.0862 1.395 1.0863 1.0953 1.0955 1.095 1.395 1.0867 1.395 1.0865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">13 3 3 7 2 2 2 4 4 6 3 3 3 5 5 15 4 4 8 3 3 3 18 18 19 2 2 2 10 10 21 5 5 11 5 5 12 7 7 7 25 25 26 8 8 13 9 9 13 1 1 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">30 7 17 17 4 6 14 6 14 14 5 15 16 15 16 16 8 9 9 18 19 20 19 20 20 10 21 22 21 22 22 11 23 23 12 24 24 25 26 27 26 27 27 13 28 28 13 29 29 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">108.8986 110.6156 109.6714 109.7368 109.471 108.3443 109.6134 112.5491 108.1899 108.6426 113.6078 109.8115 110.1429 108.7274 109.0329 105.1649 119.3269 119.3193 121.3537 111.6309 111.8746 113.0375 107.5876 103.4874 108.7614 111.4897 112.4577 110.7667 104.7636 108.8886 108.2282 119.328 121.1926 119.4792 119.3276 121.3564 119.3142 111.203 111.2517 110.3776 108.1511 107.8138 107.908 120.0038 119.2839 120.7123 119.992 119.6631 120.3448 119.9837 120.0214 119.9949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">30 30 7 7 7 17 17 17 3 3 3 17 17 17 2 2 2 6 6 6 14 14 14 2 2 2 4 4 4 14 14 14 3 3 15 15 16 16 4 4 9 9 4 4 8 8 2 2 2 21 21 21 22 22 22 5 5 23 23 5 5 24 24 8 8 28 28 9 9 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">13 13 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">11 12 4 6 14 4 6 14 10 21 22 10 21 22 5 15 16 5 15 16 5 15 16 18 19 20 18 19 20 18 19 20 8 9 8 9 8 9 11 23 11 23 12 24 12 24 25 26 27 25 26 27 25 26 27 13 28 13 28 13 29 13 29 1 12 1 12 1 11 1 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">0.0099 179.9972 -177.3726 59.5521 -58.8514 -56.1979 -179.2732 62.3233 179.9044 -62.7677 58.4795 58.7685 176.0963 -62.6565 178.3068 56.3094 -59.0509 -61.1459 176.8566 61.4964 58.9049 -63.0926 -178.4528 175.0912 54.4617 -68.7235 53.8983 -66.7312 170.0836 -65.8906 173.4799 50.2948 -90.0025 89.9987 32.5946 -147.4042 146.7458 -33.253 -179.9869 0.1485 0.0118 -179.8527 179.998 0.493 -0.0008 -179.5058 -60.7803 59.8434 179.6064 177.3283 -62.048 57.715 61.7298 -177.6465 -57.8835 -0.0142 -179.9745 179.8526 -0.1076 -0.0079 -179.8967 179.5074 -0.3814 179.993 0.0058 -0.0473 179.9654 -179.9819 0.0054 -0.0938 179.8934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">163</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 6328 NPrTT= 31699 LenC2= 5775 LenP2D= 19474.</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= 164 RedAO= T EigKep= 6.58D-04 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 163</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="84">0.00232 0.00336 0.00380 0.00562 0.00688 0.00890 0.01594 0.02149 0.02155 0.02157 0.02164 0.02183 0.02202 0.02208 0.02225 0.02234 0.02382 0.04033 0.04314 0.04510 0.05128 0.05408 0.05543 0.05671 0.05674 0.05690 0.05723 0.06151 0.08794 0.09389 0.11908 0.12803 0.13075 0.15088 0.15969 0.15986 0.16000 0.16000 0.16000 0.16000 0.16008 0.16043 0.16258 0.16528 0.17914 0.18742 0.21605 0.22036 0.22215 0.22990 0.23879 0.24768 0.25078 0.26387 0.28560 0.30637 0.31008 0.32729 0.33769 0.33796 0.33925 0.34040 0.34124 0.34186 0.34275 0.34292 0.34478 0.34537 0.34947 0.35186 0.35212 0.35262 0.35476 0.37230 0.38931 0.42357 0.42976 0.44438 0.45680 0.46637 0.47553 0.49830 0.52759 0.52859</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.46267482D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00166459 0.00000128 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000091 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="153">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="153">2.66216 1.86940 2.80793 2.79790 1.94944 2.94546 2.91434 2.12082 2.87255 2.09908 2.09018 2.68026 2.68324 2.08615 2.08917 2.08710 2.90787 2.09024 2.11787 2.66824 2.07330 2.66467 2.07216 2.09306 2.08697 2.08772 2.67562 2.07552 2.66983 2.06750 1.93237 2.03134 1.92859 1.92444 1.87971 1.93413 1.94235 1.94802 1.87778 1.88172 1.98745 1.88142 1.88016 1.91092 1.93470 1.86444 2.10820 2.11931 2.05557 1.92727 1.91609 1.94693 1.90265 1.88072 1.88907 1.92961 1.89854 1.95911 1.90409 1.91005 1.86051 2.12003 2.08500 2.07812 2.12336 2.08101 2.07882 1.94105 1.92570 1.93496 1.88549 1.87955 1.89539 2.08532 2.09705 2.10081 2.08413 2.12237 2.07668 2.14446 2.04076 2.09796 0.00411 3.14115 -2.99614 1.15176 -0.94197 -0.78407 -2.91935 1.27011 3.00433 -1.18841 0.86614 0.79019 2.88064 -1.34800 3.01553 0.89176 -1.11440 -1.14098 3.01844 1.01228 0.92003 -1.20374 3.07328 3.06747 0.96913 -1.12481 0.97251 -1.12583 3.06341 -1.08613 3.09872 1.00478 -1.31241 1.81351 0.79493 -2.36234 2.84747 -0.30980 3.12345 -0.02719 -0.00303 3.12952 -3.12332 0.02071 0.00305 -3.13610 -1.08072 1.01130 3.11177 3.11536 -1.07580 1.02467 1.08588 -3.10528 -1.00481 0.00014 3.13681 -3.13245 0.00422 -0.00017 -3.13892 3.13899 0.00024 3.13975 0.00285 0.00309 -3.13380 -3.14000 -0.00284 -0.00118 3.13599</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="153">-0.00006 0.00001 0.00000 -0.00005 0.00000 -0.00007 0.00001 0.00000 -0.00006 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00008 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="153">-0.00008 0.00001 0.00003 -0.00007 -0.00001 -0.00007 -0.00007 0.00003 0.00009 0.00001 0.00003 0.00004 -0.00002 0.00001 0.00001 0.00002 0.00005 0.00003 0.00002 -0.00001 0.00000 0.00006 0.00001 0.00000 0.00002 0.00003 0.00005 0.00002 -0.00001 0.00000 0.00013 0.00007 -0.00002 0.00009 0.00005 -0.00012 -0.00008 0.00011 0.00014 -0.00010 0.00016 0.00006 0.00010 -0.00019 -0.00007 -0.00005 0.00004 0.00001 -0.00005 -0.00005 0.00005 -0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00003 0.00003 0.00002 -0.00004 -0.00002 0.00001 0.00003 -0.00003 0.00004 0.00003 -0.00006 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00006 0.00001 -0.00007 0.00002 -0.00007 0.00005 0.00001 0.00006 -0.00007 0.00002 0.00002 -0.00059 -0.00069 -0.00043 -0.00042 -0.00052 -0.00027 -0.00022 -0.00019 -0.00022 -0.00034 -0.00031 -0.00033 -0.00001 0.00009 0.00007 -0.00005 0.00005 0.00003 -0.00002 0.00008 0.00006 0.00004 0.00007 0.00005 -0.00003 0.00001 -0.00001 -0.00020 -0.00016 -0.00018 0.00068 0.00082 0.00072 0.00086 0.00049 0.00063 0.00014 0.00017 0.00000 0.00004 -0.00017 -0.00022 -0.00003 -0.00008 -0.00017 -0.00015 -0.00018 -0.00016 -0.00015 -0.00018 -0.00014 -0.00012 -0.00015 0.00006 0.00003 0.00002 -0.00001 0.00001 0.00003 0.00005 0.00008 -0.00010 -0.00009 -0.00006 -0.00006 0.00006 0.00006 0.00003 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="153">-0.00013 0.00000 0.00001 -0.00014 0.00000 -0.00033 0.00008 0.00003 -0.00013 0.00001 -0.00003 0.00005 -0.00004 -0.00002 0.00003 -0.00005 -0.00006 0.00002 0.00002 -0.00014 0.00004 -0.00002 0.00003 -0.00001 0.00000 -0.00006 0.00003 -0.00001 -0.00003 -0.00001 -0.00010 -0.00013 -0.00014 0.00011 -0.00024 0.00013 0.00005 0.00004 -0.00001 0.00002 -0.00012 0.00007 -0.00002 0.00002 0.00002 0.00004 0.00001 0.00009 -0.00010 -0.00010 0.00007 0.00003 -0.00009 0.00013 -0.00004 -0.00019 0.00002 0.00013 0.00014 -0.00003 -0.00005 0.00005 -0.00003 -0.00002 0.00009 0.00002 -0.00011 -0.00017 -0.00006 -0.00001 0.00009 0.00007 0.00009 0.00002 0.00006 -0.00008 -0.00003 -0.00005 0.00009 0.00002 0.00000 -0.00002 0.00006 0.00007 -0.00106 -0.00104 -0.00119 -0.00114 -0.00111 -0.00126 -0.00070 -0.00063 -0.00061 -0.00051 -0.00044 -0.00042 -0.00085 -0.00085 -0.00093 -0.00082 -0.00082 -0.00090 -0.00078 -0.00078 -0.00085 -0.00140 -0.00127 -0.00128 -0.00122 -0.00108 -0.00110 -0.00124 -0.00111 -0.00112 0.00146 0.00150 0.00148 0.00153 0.00155 0.00160 0.00019 0.00019 0.00015 0.00014 -0.00017 -0.00012 -0.00012 -0.00008 -0.00045 -0.00049 -0.00042 -0.00044 -0.00048 -0.00041 -0.00044 -0.00048 -0.00041 -0.00007 0.00005 -0.00006 0.00006 0.00002 0.00006 -0.00002 0.00002 -0.00002 -0.00003 -0.00015 -0.00016 0.00005 0.00006 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="153">-0.00020 0.00001 0.00004 -0.00021 0.00000 -0.00039 0.00001 0.00006 -0.00004 0.00002 0.00000 0.00008 -0.00006 -0.00001 0.00005 -0.00003 0.00000 0.00005 0.00005 -0.00015 0.00004 0.00003 0.00004 -0.00002 0.00001 -0.00003 0.00008 0.00001 -0.00004 -0.00001 0.00003 -0.00006 -0.00016 0.00020 -0.00018 0.00001 -0.00003 0.00015 0.00013 -0.00008 0.00003 0.00013 0.00008 -0.00017 -0.00005 -0.00001 0.00005 0.00010 -0.00015 -0.00015 0.00012 0.00003 -0.00012 0.00018 -0.00005 -0.00016 -0.00002 0.00016 0.00017 -0.00007 -0.00007 0.00006 0.00000 -0.00005 0.00012 0.00005 -0.00017 -0.00016 -0.00007 -0.00002 0.00010 0.00009 0.00008 0.00007 0.00007 -0.00015 -0.00001 -0.00013 0.00014 0.00003 0.00006 -0.00009 0.00008 0.00009 -0.00166 -0.00173 -0.00162 -0.00156 -0.00163 -0.00153 -0.00093 -0.00083 -0.00083 -0.00085 -0.00075 -0.00074 -0.00086 -0.00076 -0.00085 -0.00088 -0.00077 -0.00086 -0.00080 -0.00070 -0.00079 -0.00137 -0.00119 -0.00123 -0.00124 -0.00107 -0.00111 -0.00144 -0.00127 -0.00130 0.00213 0.00232 0.00220 0.00239 0.00205 0.00223 0.00033 0.00036 0.00014 0.00018 -0.00034 -0.00034 -0.00015 -0.00016 -0.00061 -0.00064 -0.00060 -0.00060 -0.00063 -0.00059 -0.00058 -0.00060 -0.00056 -0.00001 0.00009 -0.00004 0.00005 0.00003 0.00009 0.00003 0.00010 -0.00012 -0.00012 -0.00021 -0.00022 0.00011 0.00011 0.00004 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="153">2.66195 1.86942 2.80797 2.79769 1.94944 2.94507 2.91435 2.12087 2.87251 2.09910 2.09018 2.68034 2.68318 2.08614 2.08922 2.08707 2.90786 2.09029 2.11792 2.66809 2.07334 2.66470 2.07220 2.09304 2.08699 2.08769 2.67569 2.07553 2.66979 2.06749 1.93240 2.03128 1.92843 1.92464 1.87953 1.93414 1.94232 1.94817 1.87791 1.88164 1.98748 1.88155 1.88024 1.91075 1.93465 1.86443 2.10825 2.11941 2.05542 1.92711 1.91621 1.94696 1.90253 1.88090 1.88902 1.92945 1.89852 1.95926 1.90426 1.90998 1.86045 2.12008 2.08500 2.07807 2.12348 2.08105 2.07865 1.94089 1.92563 1.93494 1.88559 1.87964 1.89547 2.08539 2.09712 2.10066 2.08412 2.12224 2.07682 2.14449 2.04082 2.09786 0.00419 3.14124 -2.99780 1.15003 -0.94359 -0.78563 -2.92098 1.26858 3.00340 -1.18924 0.86531 0.78935 2.87989 -1.34874 3.01466 0.89100 -1.11525 -1.14185 3.01767 1.01142 0.91922 -1.20444 3.07249 3.06610 0.96794 -1.12604 0.97127 -1.12690 3.06231 -1.08757 3.09745 1.00347 -1.31028 1.81583 0.79713 -2.35995 2.84952 -0.30756 3.12377 -0.02683 -0.00289 3.12970 -3.12366 0.02037 0.00290 -3.13626 -1.08134 1.01066 3.11117 3.11476 -1.07643 1.02408 1.08530 -3.10588 -1.00537 0.00013 3.13689 -3.13249 0.00427 -0.00014 -3.13883 3.13902 0.00033 3.13963 0.00273 0.00288 -3.13402 -3.13990 -0.00272 -0.00114 3.13604</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">0.000078 0.000017 0.005641 0.001665</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.152293e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">13 30 3 7 17 4 6 14 5 15 16 8 9 18 19 20 10 21 22 11 23 12 24 25 26 27 13 28 13 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4088 0.9892 1.4859 1.4806 1.0316 1.5587 1.5422 1.1223 1.5201 1.1108 1.1061 1.4183 1.4199 1.1039 1.1055 1.1044 1.5388 1.1061 1.1207 1.412 1.0971 1.4101 1.0965 1.1076 1.1044 1.1048 1.4159 1.0983 1.4128 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">13 3 3 7 2 2 2 4 4 6 3 3 3 5 5 15 4 4 8 3 3 3 18 18 19 2 2 2 10 10 21 5 5 11 5 5 12 7 7 7 25 25 26 8 8 13 9 9 13 1 1 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">30 7 17 17 4 6 14 6 14 14 5 15 16 15 16 16 8 9 9 18 19 20 19 20 20 10 21 22 21 22 22 11 23 23 12 24 24 25 26 27 26 27 27 13 28 28 13 29 29 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">110.7166 116.3871 110.4998 110.2621 107.6993 110.8172 111.2886 111.6134 107.5886 107.8145 113.8723 107.7972 107.7252 109.4877 110.8504 106.8246 120.7912 121.4275 117.7754 110.4242 109.7839 111.5509 109.014 107.7574 108.2356 110.5587 108.7782 112.2486 109.0966 109.4378 106.5995 121.4686 119.4618 119.0676 121.6595 119.2328 119.1075 111.2141 110.3346 110.8652 108.0307 107.6902 108.5981 119.4798 120.1523 120.3673 119.4121 121.6026 118.9851 122.8684 116.927 120.2041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">30 30 7 7 7 17 17 17 3 3 3 17 17 17 2 2 2 6 6 6 14 14 14 2 2 2 4 4 4 14 14 14 3 3 15 15 16 16 4 4 9 9 4 4 8 8 2 2 2 21 21 21 22 22 22 5 5 23 23 5 5 24 24 8 8 28 28 9 9 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">13 13 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">11 12 4 6 14 4 6 14 10 21 22 10 21 22 5 15 16 5 15 16 5 15 16 18 19 20 18 19 20 18 19 20 8 9 8 9 8 9 11 23 11 23 12 24 12 24 25 26 27 25 26 27 25 26 27 13 28 13 28 13 29 13 29 1 12 1 12 1 11 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">0.2352 179.9745 -171.6664 65.9909 -53.9709 -44.9237 -167.2664 72.7718 172.1354 -68.0907 49.6262 45.2747 165.0486 -77.2345 172.777 51.0942 -63.8505 -65.3731 172.944 57.9993 52.7136 -68.9692 176.086 175.753 55.5273 -64.4469 55.7206 -64.5051 175.5207 -62.2306 177.5437 57.5695 -75.1956 103.9063 45.5459 -135.3522 163.148 -17.7501 178.9602 -1.5577 -0.1736 179.3084 -178.9531 1.1867 0.1749 -179.6853 -61.9209 57.9432 178.2914 178.4969 -61.6391 58.7092 62.2163 -177.9197 -57.5714 0.0078 179.7257 -179.4762 0.2417 -0.0098 -179.8469 179.8506 0.0135 179.8945 0.1635 0.1772 -179.5537 -179.909 -0.1625 -0.0676</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="-4.6456"
                                 y3="0.1531"
                                 z3="0.6547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.1046"
                                 y3="-0.2546"
                                 z3="-0.3814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.7452"
                                 y3="-0.0479"
                                 z3="0.1264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.7278"
                                 y3="-0.3807"
                                 z3="-0.9803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.7102"
                                 y3="-0.2377"
                                 z3="-0.5426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.6285" y3="1.3959" z3="0.6151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.0843"
                                 y3="-0.0067"
                                 z3="0.6632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.3636"
                                 y3="-1.3283"
                                 z3="0.0079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.3492"
                                 y3="0.9816"
                                 z3="-0.6998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.4974"
                                 y3="-0.2171"
                                 z3="0.1599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.6921"
                                 y3="-1.1963"
                                 z3="0.4120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.6778"
                                 y3="1.1139"
                                 z3="-0.2955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.3493"
                                 y3="0.0248"
                                 z3="0.2604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.5620"
                                 y3="-0.7215"
                                 z3="0.9744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.8877"
                                 y3="-1.4080"
                                 z3="-1.3366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.9006"
                                 y3="0.2582"
                                 z3="-1.8579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.2013"
                                 y3="-1.2100"
                                 z3="-0.7245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.6082"
                                 y3="1.6346"
                                 z3="0.9269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.9140"
                                 y3="2.1143"
                                 z3="-0.1618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.2224"
                                 y3="1.5935"
                                 z3="1.5125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.0655"
                                 y3="1.0274"
                                 z3="1.0163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.9117"
                                 y3="-0.6657"
                                 z3="1.5224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.8594"
                                 y3="-2.2823"
                                 z3="0.1321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.8394"
                                 y3="1.8345"
                                 z3="-1.1387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.6476"
                                 y3="-1.2475"
                                 z3="-0.1799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.7256"
                                 y3="0.4543"
                                 z3="-0.6751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.2200"
                                 y3="-0.0190"
                                 z3="0.9584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.2038"
                                 y3="-2.0521"
                                 z3="0.8441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.1847"
                                 y3="2.0671"
                                 z3="-0.4178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.9508"
                                 y3="-0.6971"
                                 z3="1.0154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H17NO/c1-3-12-9(2)8-10-4-6-11(13)7-5-10/h4-7,9,12-13H,3,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,11,12,4,3,5,13,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:30ONCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s2;s5;s5;s7;s8;s9;s1s11s12;s3;s4;s4;s2;s6;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s1;/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"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  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="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
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                            delimiter="|"
                            dictRef="x:label"
                            size="164">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">1.13223 0.85950 0.94662 0.88080 1.07110 1.15271 1.26308 0.29576 0.34379 0.46774 1.15939 0.83089 0.83931 0.78202 0.91559 1.05523 1.07891 0.08023 0.21922 0.29547 1.17436 0.81411 0.73695 0.52615 0.80635 0.89865 0.89052 -0.01865 0.14678 0.06559 1.17423 0.81408 0.72195 0.69672 0.87148 0.92935 0.89325 0.11052 0.23820 0.16844 1.17431 0.81395 0.75387 0.35583 0.90166 0.91404 0.80739 -0.11815 -0.23742 0.11319 1.17420 0.81427 0.72525 0.68886 0.93622 0.87302 0.92405 0.25176 0.13831 0.25068 1.17424 0.81429 0.73276 0.59059 0.85282 0.95189 0.86247 0.02408 0.21603 0.11868 1.17435 0.81400 0.75221 0.52659 0.91087 0.93093 0.79610 0.11205 0.18371 0.21375 1.17435 0.81400 0.75360 0.52420 0.91463 0.92758 0.79562 0.08722 0.15610 0.24370 1.17421 0.81430 0.72609 0.67171 0.88312 0.92327 0.92171 0.14561 0.22527 0.22070 1.17428 0.81409 0.74450 0.52382 0.92239 0.90333 0.83392 0.15116 0.09821 0.26928 1.17430 0.81409 0.74796 0.52679 0.91896 0.92014 0.81186 0.09634 0.15563 0.21599 1.17438 0.81402 0.77794 0.26762 0.77988 0.96069 0.82873 0.00914 -0.06480 0.14308 0.52432 0.26597 0.51861 0.28660 0.51453 0.25572 0.51502 0.25263 0.51560 0.23125 0.51138 0.26214 0.51798 0.25167 0.52294 0.25469 0.52318 0.29652 0.52097 0.23789 0.52054 0.22227 0.51621 0.28400 0.51258 0.25400 0.51477 0.27536 0.51962 0.26310 0.51601 0.23303 0.49402 0.15383</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3251 -2.2241 1.2787</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.3578 -72.8223 -81.6882</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.4989 -0.5412 -2.7106</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.4017 5.1338 -3.7321 5.4989 -0.5412 -2.7106</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-51.3499 -5.3721 -2.9480 -21.4808 -48.2674 31.5063 -17.0726 -1.0688 -3.3913 17.8758</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4490.2388 -434.1260 -276.3814 210.2636 -54.0272 -13.6201 -12.2316 -14.8109 -0.8505 -770.0251 -794.3319 -119.4081 -43.0803 -15.8795 9.3554</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="-4.784727"
                                 y3="-0.025301"
                                 z3="0.568953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.139268"
                                 y3="-0.097178"
                                 z3="-0.300911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.756809"
                                 y3="0.11773"
                                 z3="0.199595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.777868"
                                 y3="-0.146083"
                                 z3="-0.984269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.688567"
                                 y3="-0.134812"
                                 z3="-0.584124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.593881"
                                 y3="1.543463"
                                 z3="0.764514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.216349"
                                 y3="-0.083906"
                                 z3="0.714893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.257953"
                                 y3="-1.227619"
                                 z3="0.118186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.528535"
                                 y3="0.970834"
                                 z3="-0.881005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.555483"
                                 y3="-0.510245"
                                 z3="0.088163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.612767"
                                 y3="-1.222824"
                                 z3="0.51583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.883966"
                                 y3="0.995754"
                                 z3="-0.493033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.425096"
                                 y3="-0.10454"
                                 z3="0.2088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.502464"
                                 y3="-0.606975"
                                 z3="1.01791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.034553"
                                 y3="-1.133532"
                                 z3="-1.423477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.979227"
                                 y3="0.612881"
                                 z3="-1.763262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.18963"
                                 y3="-0.960235"
                                 z3="-0.863759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.54652"
                                 y3="1.721628"
                                 z3="1.064482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.879684"
                                 y3="2.285298"
                                 z3="-0.003745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.230482"
                                 y3="1.70308"
                                 z3="1.652804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.31491"
                                 y3="0.942205"
                                 z3="1.115959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.984815"
                                 y3="-0.747888"
                                 z3="1.587562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.636897"
                                 y3="-2.101321"
                                 z3="0.351986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.114362"
                                 y3="1.826412"
                                 z3="-1.427675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.503899"
                                 y3="-1.545666"
                                 z3="-0.301739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.816582"
                                 y3="0.158441"
                                 z3="-0.751086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.368964"
                                 y3="-0.472795"
                                 z3="0.834739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.03255"
                                 y3="-2.082758"
                                 z3="1.0549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.530989"
                                 y3="1.847113"
                                 z3="-0.724437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.066481"
                                 y3="-0.840461"
                                 z3="1.053448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H17NO/c1-3-12-9(2)8-10-4-6-11(13)7-5-10/h4-7,9,12-13H,3,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,11,12,4,3,5,13,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:30ONCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s2;s5;s5;s7;s8;s9;s1s11s12;s3;s4;s4;s2;s6;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 7.971922 0.000000 6.553517 1.485895 0.000000 5.776638 2.458777 1.558672 0.000000 4.256772 3.838482 2.580283 1.520090 0.000000 6.571598 2.493001 1.542203 2.564895 3.137674 0.000000 9.002450 1.480587 2.521017 3.835906 5.074272 3.086767 0.000000 3.753251 4.559506 3.302330 2.555326 1.418332 4.028596 5.624244 0.000000 3.701007 4.823438 3.562159 2.564696 1.419908 3.575628 6.055003 2.429978 0.000000 10.362736 2.481955 3.851843 4.910024 6.291350 4.513254 1.538778 6.851164 7.301795 0.000000 2.480786 5.917774 4.581516 3.860838 2.469051 5.040840 6.926296 1.411971 2.817595 8.210419 0.000000 2.404841 6.124603 4.773621 3.867057 2.471083 4.683217 7.282803 2.821505 1.410083 8.592446 2.452232 0.000000 1.408753 6.584128 5.186679 4.369216 2.849252 5.311766 7.658214 2.442545 2.437427 8.990548 1.415876 1.412813 0.000000 6.329983 2.162940 1.122287 2.178573 2.755007 2.167244 2.780395 2.968940 3.909260 4.159417 4.191238 4.908406 5.018759 0.000000 6.249958 2.600771 2.172942 1.110786 2.161272 3.502350 3.974691 2.764266 3.360366 4.807531 4.131807 4.555697 4.859180 2.540979 0.000000 6.250573 2.703412 2.168552 1.106075 2.175074 2.762866 4.135907 3.454311 2.682420 5.062738 4.633194 4.084645 4.878707 3.081679 1.780021 0.000000 8.155804 1.031601 2.084636 2.548326 3.974913 3.386176 2.077077 4.562533 5.098079 2.589576 5.969927 6.391549 6.755531 2.551862 2.233310 2.858266 0.000000 5.632008 3.448869 2.187537 2.781951 2.773033 1.103942 4.104852 3.584642 2.941847 5.569935 4.353379 3.836793 4.454303 2.517616 3.818384 3.068011 4.230430 0.000000 7.076809 2.711282 2.180549 2.843772 3.576267 1.105543 3.404346 4.711710 3.756775 4.618984 5.723547 4.959303 5.822129 3.090520 3.797141 2.589150 3.604034 1.798933 0.000000 7.305834 2.807815 2.202162 3.533221 4.111271 1.104445 2.831371 4.807622 4.592014 4.289818 5.771541 5.591289 6.110500 2.503888 4.352025 3.797852 3.787651 1.783871 1.790585 0.000000 9.167261 2.114230 2.839605 4.255114 5.393053 2.808741 1.106106 6.063042 6.175317 2.169101 7.282870 7.376688 7.862970 3.212386 4.638767 4.418727 2.967290 3.848495 2.997993 2.282974 0.000000 8.858023 2.169032 2.764011 4.154635 5.189661 3.412369 1.120728 5.465878 6.280514 2.184415 6.700915 7.385751 7.564500 2.550770 4.233099 4.702475 2.585804 4.265442 4.020454 3.014827 1.785437 0.000000 4.643428 4.324614 3.267605 2.758639 2.178561 4.293134 5.268365 1.097145 3.428327 6.398961 2.168562 3.918577 3.432446 2.693212 2.623477 3.801713 4.174018 4.064858 5.069729 4.938367 5.862346 4.971786 0.000000 4.570224 4.802412 3.716346 2.769094 2.176989 3.495759 6.054452 3.425991 1.096541 7.228040 3.914112 2.166806 3.427262 4.330131 3.657748 2.443028 5.158270 2.996724 3.347008 4.548906 6.060436 6.459124 4.338462 0.000000 10.436736 2.773013 4.130243 4.975948 6.357428 5.095867 2.197287 6.782340 7.491559 1.107601 8.164123 8.766510 9.058943 4.316724 4.626360 5.221881 2.452435 6.092404 5.282047 5.008977 3.100494 2.552161 6.200443 7.512658 0.000000 10.684757 2.726905 4.169797 5.053291 6.513896 4.695374 2.183706 7.261257 7.391049 1.104379 8.635212 8.744554 9.295115 4.725127 4.998911 4.962965 2.857448 5.789076 4.536651 4.585271 2.520944 3.105813 6.926088 7.160858 1.789879 0.000000 11.165829 3.444086 4.692984 5.888624 7.206674 5.183788 2.190742 7.697602 8.209650 1.104776 9.018633 9.462364 9.820949 4.871795 5.830271 6.080919 3.637397 6.226487 5.335145 4.746651 2.510070 2.515271 7.208831 8.148929 1.786329 1.793997 0.000000 2.745797 6.623601 5.339631 4.735842 3.460513 5.885377 7.527121 2.181258 3.915892 8.784173 1.098317 3.448972 2.187081 4.769240 4.856409 5.594896 6.607332 5.223331 6.658129 6.510727 7.946023 7.163031 2.496714 5.012408 8.660248 9.305466 9.540908 0.000000 2.598201 6.960745 5.639628 4.754639 3.468008 5.345415 8.113060 3.915441 2.191392 9.422390 3.435972 1.094074 2.165893 5.864637 5.497006 4.790045 7.284733 4.454442 5.476019 6.234306 8.109503 8.280500 5.012442 2.516954 9.660167 9.498916 10.286986 4.342622 0.000000 0.989246 8.349915 6.942945 6.228231 4.727126 7.080042 9.319760 3.940747 4.420403 10.670846 2.540856 3.244482 1.987248 6.573189 6.591181 6.826173 8.476639 6.170106 7.690074 7.750774 9.549466 9.067514 4.658651 5.374704 10.680205 11.076787 11.443445 2.383313 3.569547 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5350451 0.2775780 0.2688547</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= 160 160 160 160 160 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 6328 NPrTT= 31699 LenC2= 5748 LenP2D= 19280.</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= 164 RedAO= T EigKep= 7.36D-04 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 160 160 160 160 160 MxSgAt= 30 MxSgA2= 30.</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">-558.255764926341</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.352108775885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096343849545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.550028082958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197919307072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.557169726916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007141643958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.564448172509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007278445594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.565072089689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000623917180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.565083511387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011421698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.565086496266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002984878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.565095669337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009173071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.565095699806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.565095782910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.565095834441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.565095837827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.565095837861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.565095837892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.565095837886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-558.565095838</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">5.566041585049e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.846677902101e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.582858280814e+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=93884461.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101266 IEndB=      101266 NGot=   939524096 MDV=   847885616</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885616 LenY=   847858279</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=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.27904292e-01 -8.75034674e-01 5.03067440e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028375423 0.018452733 0.003706287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001526326 0.008968697 -0.005765445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003901291 0.010142720 -0.008555787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003006891 0.000909752 -0.004941179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037499530 -0.006512710 -0.012261167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011262094 0.006058992 0.007813703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020546231 0.000953423 -0.001604968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009908658 -0.008838401 0.007186606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014071380 0.010233389 0.000355696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008354058 -0.004509967 -0.002712026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003614469 -0.012894763 0.003332219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005487416 0.017253018 -0.003195782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015382981 -0.003537117 -0.003699098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006617114 -0.007147273 0.011974168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004069336 -0.007103821 0.000136411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005503070 0.005048883 -0.001366185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002923740 -0.008971630 -0.006884930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008811029 -0.000827730 -0.001048355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003668345 0.001508611 -0.005463855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006123011 -0.000324724 0.002883923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007774712 0.004969451 0.000894833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001823879 -0.005226072 0.015112300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004279426 -0.004962578 -0.000516683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003758178 0.003208923 -0.002829753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002954164 -0.007122397 -0.003307747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000228577 0.003075797 -0.004803766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005287259 0.000289937 0.004883235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005681202 -0.005999306 0.003536489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005582629 0.003565994 0.000604104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009905181 -0.010661831 0.006536753</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037499530</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008689100</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">-558.582074044522</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.582091818158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017773636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.582091724868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000093290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.582091933719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000208851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.582091938946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.582091942741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.582091942787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.582091942805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-558.582091943</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.556531066642e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.816645387450e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.438733395054e+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=93884461.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101266 IEndB=      101266 NGot=   939524096 MDV=   847885616</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885616 LenY=   847858279</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=  13530 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="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-18.790570 -13.971131 -9.965601 -9.923479 -9.913067 -9.908902 -9.907591 -9.906289 -9.903487 -9.901253 -9.894226 -9.882676 -9.872043 -0.967325 -0.816722 -0.775541 -0.711147 -0.677360 -0.673138 -0.639048 -0.611434 -0.561237 -0.550358 -0.529171 -0.504465 -0.490508 -0.440652 -0.423140 -0.418241 -0.401092 -0.392823 -0.388110 -0.379404 -0.374294 -0.353341 -0.340210 -0.336964 -0.327307 -0.316276 -0.313633 -0.309470 -0.297353 -0.295401 -0.292503 -0.281548 -0.272471 -0.226501 -0.190797 -0.162413 -0.038778 -0.023894 0.033108 0.074877 0.085877 0.095625 0.098220 0.107716 0.116639 0.117414 0.136621 0.140507 0.142238 0.146113 0.156904 0.158511 0.164896 0.167126 0.177660 0.185009 0.187001 0.189549 0.196138 0.210421 0.212643 0.222226 0.228939 0.236336 0.245557 0.272129 0.281077 0.291023 0.294420 0.299809 0.303778 0.312511 0.326557 0.332363 0.338170 0.339876 0.354033 0.355375 0.372685 0.375580 0.378686 0.389472 0.399546 0.405258 0.421715 0.429427 0.433250 0.442426 0.457343 0.470273 0.488194 0.499068 0.505781 0.522517 0.534202 0.562448 0.591139 0.605771 0.627934 0.657767 0.678365 0.698197 0.709484 0.713098 0.741058 0.759590 0.791189 0.832173 0.861617 0.883683 0.909096 0.914055 0.928309 0.941450 0.960719 0.982894 1.016663 1.019421 1.048875 1.053172 1.065009 1.069760 1.082710 1.092647 1.107736 1.124518 1.139314 1.158287 1.179990 1.214643 1.221405 1.278812 1.316427 1.368084 1.375084 1.466061 1.539846 1.717874 22.310518 22.499483 22.535934 22.573955 22.577439 22.632930 22.638129 22.662717 22.688592 22.701288 22.781164 31.528129 41.520050</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="164">29.117034 22.048856 15.957496 15.960691 15.959715 15.954830 15.955654 15.955027 15.955083 15.954720 15.956228 15.957147 15.956348 2.581896 1.704380 1.532676 1.491497 1.600011 1.585573 1.518837 1.504780 1.486034 1.485748 1.529787 1.360007 1.489901 1.136486 1.238115 1.307398 1.183993 1.131704 1.187575 1.212925 1.174762 1.301414 1.275139 1.299724 1.383760 1.226654 1.425652 1.187033 1.412061 1.447335 1.548257 1.316522 1.469252 1.133191 1.645187 1.622458 1.362655 1.636738 1.466919 1.194203 1.342492 1.443779 1.137837 1.214692 1.107382 1.220059 1.140184 1.289112 1.388721 1.283210 1.252657 1.266669 1.293577 1.117509 1.157438 1.236401 1.162011 1.354247 1.404895 1.250916 1.300526 1.421503 1.216745 1.441027 1.115420 1.338816 1.279374 1.519649 1.275788 1.441834 1.373275 1.381521 1.404302 1.462110 1.425079 1.547856 1.675770 2.182313 1.837051 1.489454 1.873780 2.160835 2.245373 1.939518 1.685036 2.335880 1.756301 2.448920 2.364672 2.135573 1.972672 2.178825 2.103495 1.785725 1.936654 2.199035 2.483576 2.068168 3.272371 2.168348 1.866904 2.363548 2.537730 2.363095 2.357759 2.375396 2.491296 2.447066 3.035233 2.958771 2.887130 2.983295 2.883489 2.938305 2.968404 2.954042 2.831702 3.044774 3.009012 2.717560 2.589626 2.702838 2.606037 2.666420 2.775280 2.567780 2.669349 2.609894 2.578871 2.754796 2.658654 2.651246 2.733915 2.809879 2.783980 2.942121 3.613313 5.072604 57.407689 57.411845 57.406806 57.410318 57.409829 57.393422 57.384294 57.378407 57.392604 57.396961 57.382927 80.072415 105.845662</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.556531066642D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1190.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 08:09:52 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.413316 -0.256246 -0.040834 -0.618216 0.521332 -0.776622 -0.337853 -0.414548 -0.391006 -0.705994 -0.435000 -0.382063 0.309314 0.209708 0.194793 0.229748 0.232341 0.253143 0.226476 0.230356 0.222373 0.180307 0.241133 0.257191 0.199791 0.233420 0.209874 0.217286 0.250969 0.352145</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-9.90890 -9.90759 -9.90629 -9.90349 -9.90125 -9.89423 -9.88268 -9.87204 -0.96733 -0.81672 -0.77554 -0.71115 -0.67736 -0.67314 -0.63905 -0.61143 -0.56124 -0.55036 -0.52917 -0.50447 -0.49051 -0.44065 -0.42314 -0.41824 -0.40109 -0.39282 -0.38811 -0.37940 -0.37429 -0.35334 -0.34021 -0.33696 -0.32731 -0.31628 -0.31363 -0.30947 -0.29735 -0.29540 -0.29250 -0.28155 -0.27247 -0.22650 -0.19080 -0.16241</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="115">-0.03878 -0.02389 0.03311 0.07488 0.08588 0.09563 0.09822 0.10772 0.11664 0.11741 0.13662 0.14051 0.14224 0.14611 0.15690 0.15851 0.16490 0.16713 0.17766 0.18501 0.18700 0.18955 0.19614 0.21042 0.21264 0.22223 0.22894 0.23634 0.24556 0.27213 0.28108 0.29102 0.29442 0.29981 0.30378 0.31251 0.32656 0.33236 0.33817 0.33988 0.35403 0.35538 0.37268 0.37558 0.37869 0.38947 0.39955 0.40526 0.42172 0.42943 0.43325 0.44243 0.45734 0.47027 0.48819 0.49907 0.50578 0.52252 0.53420 0.56245 0.59114 0.60577 0.62793 0.65777 0.67837 0.69820 0.70948 0.71310 0.74106 0.75959 0.79119 0.83217 0.86162 0.88368 0.90910 0.91406 0.92831 0.94145 0.96072 0.98289 1.01666 1.01942 1.04888 1.05317 1.06501 1.06976 1.08271 1.09265 1.10774 1.12452 1.13931 1.15829 1.17999 1.21464 1.22140 1.27881 1.31643 1.36808 1.37508 1.46606 1.53985 1.71787 22.31052 22.49948 22.53593 22.57395 22.57744 22.63293 22.63813 22.66272 22.68859 22.70129 22.78116 31.52813 41.52005</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="164">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="164">-18.79057 -13.97113 -9.96560 -9.92348 -9.91307 -9.90890 -9.90759 -9.90629 -9.90349 -9.90125 -9.89423 -9.88268 -9.87204 -0.96733 -0.81672 -0.77554 -0.71115 -0.67736 -0.67314 -0.63905 -0.61143 -0.56124 -0.55036 -0.52917 -0.50447 -0.49051 -0.44065 -0.42314 -0.41824 -0.40109 -0.39282 -0.38811 -0.37940 -0.37429 -0.35334 -0.34021 -0.33696 -0.32731 -0.31628 -0.31363 -0.30947 -0.29735 -0.29540 -0.29250 -0.28155 -0.27247 -0.22650 -0.19080 -0.16241 -0.03878 -0.02389 0.03311 0.07488 0.08588 0.09563 0.09822 0.10772 0.11664 0.11741 0.13662 0.14051 0.14224 0.14611 0.15690 0.15851 0.16490 0.16713 0.17766 0.18501 0.18700 0.18955 0.19614 0.21042 0.21264 0.22223 0.22894 0.23634 0.24556 0.27213 0.28108 0.29102 0.29442 0.29981 0.30378 0.31251 0.32656 0.33236 0.33817 0.33988 0.35403 0.35538 0.37268 0.37558 0.37869 0.38947 0.39955 0.40526 0.42172 0.42943 0.43325 0.44243 0.45734 0.47027 0.48819 0.49907 0.50578 0.52252 0.53420 0.56245 0.59114 0.60577 0.62793 0.65777 0.67837 0.69820 0.70948 0.71310 0.74106 0.75959 0.79119 0.83217 0.86162 0.88368 0.90910 0.91406 0.92831 0.94145 0.96072 0.98289 1.01666 1.01942 1.04888 1.05317 1.06501 1.06976 1.08271 1.09265 1.10774 1.12452 1.13931 1.15829 1.17999 1.21464 1.22140 1.27881 1.31643 1.36808 1.37508 1.46606 1.53985 1.71787 22.31052 22.49948 22.53593 22.57395 22.57744 22.63293 22.63813 22.66272 22.68859 22.70129 22.78116 31.52813 41.52005</array>
                        <matrix cols="164"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="164">0.58057 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12680 0.00117 0.02187 -0.01715 0.00018 -0.01885 0.00834 0.01410 -0.00549 0.01093 -0.00575 0.00217 0.00599 -0.01585 0.01139 0.01022 -0.00198 -0.00411 0.01620 0.00552 0.00164 -0.00302 0.01640 -0.01615 -0.02157 0.00956 0.01536 -0.01162 0.01372 0.01083 -0.02071 -0.00491 -0.00063 -0.00002 -0.00001 -0.00013 0.00004 -0.00039 0.05138 0.00366 0.01438 0.00604 0.00468 0.00094 0.00901 0.00307 -0.00674 -0.01901 -0.01564 0.01884 -0.00314 0.00321 0.00220 0.00892 0.00661 0.00257 0.01020 0.00786 -0.01240 0.00265 0.00420 -0.00779 -0.00244 -0.00204 0.00203 0.00682 0.00190 -0.00924 0.00042 0.00329 0.01914 -0.00764 0.00603 0.00112 -0.00317 -0.00437 0.00051 -0.00316 0.00311 -0.00424 -0.00071 -0.00353 -0.00778 0.00191 0.00145 -0.00213 -0.00376 0.00438 -0.00131 -0.00072 0.00579 0.01240 0.01089 -0.00905 -0.00120 0.00204 -0.00552 -0.00063 -0.00342 0.00117 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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="164">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="164">1.13231 0.85944 0.94863 0.89934 1.05099 1.15806 1.24378 0.31650 0.36986 0.45743 1.15939 0.83096 0.83325 0.78747 0.90736 1.10253 1.02569 0.09272 0.30714 0.25622 1.17443 0.81415 0.73521 0.54293 0.79045 0.89413 0.87821 -0.00672 0.13855 0.06496 1.17427 0.81411 0.72096 0.70542 0.86280 0.92795 0.88361 0.11171 0.25691 0.15963 1.17438 0.81402 0.75240 0.39793 0.89429 0.88360 0.80713 -0.12747 -0.18999 0.08235 1.17424 0.81431 0.72569 0.68681 0.92670 0.86686 0.91757 0.23245 0.13870 0.23020 1.17434 0.81434 0.73230 0.60679 0.82918 0.93963 0.85627 0.03459 0.21472 0.12197 1.17439 0.81403 0.75159 0.54840 0.90584 0.90320 0.80038 0.10631 0.16955 0.20216 1.17441 0.81404 0.75319 0.54968 0.90645 0.89789 0.80214 0.08615 0.17315 0.24710 1.17425 0.81435 0.72462 0.68884 0.87915 0.91435 0.91299 0.15905 0.21111 0.22067 1.17433 0.81415 0.74371 0.53504 0.90914 0.88861 0.83600 0.10630 0.12791 0.25671 1.17434 0.81412 0.74928 0.53741 0.91908 0.89569 0.81358 0.09968 0.14725 0.20105 1.17448 0.81406 0.77552 0.32413 0.75648 0.93480 0.83215 0.00195 -0.02560 0.13354 0.51523 0.28814 0.51280 0.29489 0.51154 0.25651 0.50781 0.25175 0.50975 0.25550 0.50801 0.27356 0.51316 0.26893 0.51753 0.26761 0.51317 0.31168 0.51628 0.25347 0.51618 0.24568 0.51063 0.28885 0.50878 0.25905 0.51002 0.27619 0.51367 0.27055 0.51147 0.23978 0.48551 0.16299</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.436342 -0.302715 -0.026304 -0.617351 0.511359 -0.713539 -0.324121 -0.375868 -0.404206 -0.699382 -0.391897 -0.351468 0.278492 0.196623 0.192313 0.231951 0.240439 0.234759 0.218430 0.217916 0.214860 0.175144 0.230249 0.238137 0.200525 0.232165 0.213795 0.215778 0.248756 0.351503</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">2.30774745e-01 -8.85911335e-01 4.54647327e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5866 -2.2518 1.1556</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5981</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.8879 -74.3683 -80.4734</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.0423 -2.5932 -3.6260</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.9780 3.5416 -2.5635 4.0423 -2.5932 -3.6260</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-34.0295 -6.0799 -2.1637 -25.5855 -48.5533 34.1239 -16.7309 -1.5234 -2.2448 21.4161</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4632.6441 -448.2299 -312.6850 192.5325 -113.0449 1.9402 -1.1528 -47.6899 13.7627 -799.1441 -809.8128 -120.3605 -48.2756 -25.2888 11.1368</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-558.5820919</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.273E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.804E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.727147,2.6330733,-1.9059262,3.0053234,-1.9279622,-2.6958609</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H17N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2307747 -0.8859113 0.4546473</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="-4.78472741"
                        y3="-0.02530097"
                        z3="0.56895261">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000050489 0.000012556 -0.000030181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000070868 -0.000005384 -0.000035940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000073349 -0.000009224 -0.000014932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000011377 -0.000002187 0.000032571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000092554 0.000026555 -0.000039455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000009338 0.000005280 0.000065455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000030213 -0.000000076 -0.000021945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000112318 0.000025864 0.000026907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000032442 -0.000064274 0.000031389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000029946 -0.000007896 -0.000007887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000082743 -0.000017708 -0.000025178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001965 0.000008484 -0.000003016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000044618 -0.000012656 0.000018299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000396 -0.000002747 0.000000298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008261 0.000002436 -0.000003912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002146 0.000005629 0.000018600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000015913 -0.000006827 0.000008620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004640 -0.000006420 -0.000030316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005376 0.000015505 -0.000001079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000923 -0.000002068 -0.000019438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000016253 0.000010006 0.000011658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005833 0.000005223 0.000007949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009884 -0.000009487 0.000004683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001109 0.000015406 -0.000006963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000021659 0.000008560 0.000018347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000018295 0.000003540 0.000004761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000015297 0.000003275 -0.000003004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006592 0.000013098 -0.000000621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000012277 -0.000004415 -0.000006393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000008203 -0.000010049 0.000000722</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.13926813"
                        y3="-0.09717821"
                        z3="-0.30091079"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.75680942"
                        y3="0.11773041"
                        z3="0.19959523"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.77786767"
                        y3="-0.14608332"
                        z3="-0.98426912"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.68856676"
                        y3="-0.13481227"
                        z3="-0.5841244"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.59388072"
                        y3="1.54346273"
                        z3="0.76451387"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.21634919"
                        y3="-0.08390567"
                        z3="0.71489345"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.25795319"
                        y3="-1.22761872"
                        z3="0.11818617"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.52853532"
                        y3="0.97083435"
                        z3="-0.88100525"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.55548333"
                        y3="-0.51024531"
                        z3="0.08816303"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.61276656"
                        y3="-1.22282393"
                        z3="0.51582967"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.88396577"
                        y3="0.99575362"
                        z3="-0.49303349"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.42509613"
                        y3="-0.10454016"
                        z3="0.20880047"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.50246373"
                        y3="-0.60697462"
                        z3="1.01791002"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.03455328"
                        y3="-1.13353219"
                        z3="-1.42347718"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.97922679"
                        y3="0.61288149"
                        z3="-1.7632618"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.18963035"
                        y3="-0.9602348"
                        z3="-0.86375898"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.54651992"
                        y3="1.72162813"
                        z3="1.06448202"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.87968385"
                        y3="2.28529764"
                        z3="-0.00374539"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.23048246"
                        y3="1.70308003"
                        z3="1.65280411"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.31490973"
                        y3="0.94220462"
                        z3="1.11595859"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.98481503"
                        y3="-0.74788751"
                        z3="1.58756203"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.63689748"
                        y3="-2.10132102"
                        z3="0.35198553"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.11436156"
                        y3="1.8264123"
                        z3="-1.42767526"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.5038994"
                        y3="-1.54566615"
                        z3="-0.30173897"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.81658217"
                        y3="0.15844148"
                        z3="-0.75108589"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.3689645"
                        y3="-0.47279533"
                        z3="0.83473858"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.03254977"
                        y3="-2.08275805"
                        z3="1.05489953"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.53098876"
                        y3="1.84711285"
                        z3="-0.72443685"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.06648096"
                        y3="-0.84046141"
                        z3="1.05344847"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H17NO/c1-3-12-9(2)8-10-4-6-11(13)7-5-10/h4-7,9,12-13H,3,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,11,12,4,3,5,13,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:30ONCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s2;s5;s5;s7;s8;s9;s1s11s12;s3;s4;s4;s2;s6;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000129646</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H17NO)]</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="-4.78473"
                        y3="-0.0253"
                        z3="0.56895"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.13927"
                        y3="-0.09718"
                        z3="-0.30091"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.75681"
                        y3="0.11773"
                        z3="0.1996"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.77787"
                        y3="-0.14608"
                        z3="-0.98427"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.68857"
                        y3="-0.13481"
                        z3="-0.58412"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.59388"
                        y3="1.54346"
                        z3="0.76451"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.21635"
                        y3="-0.08391"
                        z3="0.71489"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.25795"
                        y3="-1.22762"
                        z3="0.11819"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.52854"
                        y3="0.97083"
                        z3="-0.88101"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.55548"
                        y3="-0.51025"
                        z3="0.08816"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.61277"
                        y3="-1.22282"
                        z3="0.51583"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.88397"
                        y3="0.99575"
                        z3="-0.49303"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.4251"
                        y3="-0.10454"
                        z3="0.2088"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.50246"
                        y3="-0.60698"
                        z3="1.01791"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.03455"
                        y3="-1.13353"
                        z3="-1.42348"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.97923"
                        y3="0.61288"
                        z3="-1.76326"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.18963"
                        y3="-0.96024"
                        z3="-0.86376"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.54652"
                        y3="1.72163"
                        z3="1.06448"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.87968"
                        y3="2.2853"
                        z3="-0.00375"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.23048"
                        y3="1.70308"
                        z3="1.6528"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.31491"
                        y3="0.94221"
                        z3="1.11596"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.98482"
                        y3="-0.74789"
                        z3="1.58756"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.6369"
                        y3="-2.10132"
                        z3="0.35199"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.11436"
                        y3="1.82641"
                        z3="-1.42768"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.5039"
                        y3="-1.54567"
                        z3="-0.30174"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.81658"
                        y3="0.15844"
                        z3="-0.75109"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.36896"
                        y3="-0.4728"
                        z3="0.83474"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.03255"
                        y3="-2.08276"
                        z3="1.0549"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.53099"
                        y3="1.84711"
                        z3="-0.72444"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.06648"
                        y3="-0.84046"
                        z3="1.05345"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
               </bondArray>
               <formula concise="C 11 H 17 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</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/C11H17NO/c1-3-12-9(2)8-10-4-6-11(13)7-5-10/h4-7,9,12-13H,3,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,11,12,4,3,5,13,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:30ONCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s2;s5;s5;s7;s8;s9;s1s11s12;s3;s4;s4;s2;s6;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4533.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=000129646-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">000129646</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000280 0.000070 0.080383 0.031605</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.099319e-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">758.5368650210</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">380</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="-4.784727"
                                 y3="-0.025301"
                                 z3="0.568953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.139268"
                                 y3="-0.097178"
                                 z3="-0.300911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.756809"
                                 y3="0.11773"
                                 z3="0.199595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.777868"
                                 y3="-0.146083"
                                 z3="-0.984269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.688567"
                                 y3="-0.134812"
                                 z3="-0.584124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.593881"
                                 y3="1.543463"
                                 z3="0.764514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.216349"
                                 y3="-0.083906"
                                 z3="0.714893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.257953"
                                 y3="-1.227619"
                                 z3="0.118186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.528535"
                                 y3="0.970834"
                                 z3="-0.881005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.555483"
                                 y3="-0.510245"
                                 z3="0.088163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.612767"
                                 y3="-1.222824"
                                 z3="0.51583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.883966"
                                 y3="0.995754"
                                 z3="-0.493033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.425096"
                                 y3="-0.10454"
                                 z3="0.2088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.502464"
                                 y3="-0.606975"
                                 z3="1.01791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.034553"
                                 y3="-1.133532"
                                 z3="-1.423477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.979227"
                                 y3="0.612881"
                                 z3="-1.763262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.18963"
                                 y3="-0.960235"
                                 z3="-0.863759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.54652"
                                 y3="1.721628"
                                 z3="1.064482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.879684"
                                 y3="2.285298"
                                 z3="-0.003745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.230482"
                                 y3="1.70308"
                                 z3="1.652804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.31491"
                                 y3="0.942205"
                                 z3="1.115959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.984815"
                                 y3="-0.747888"
                                 z3="1.587562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.636897"
                                 y3="-2.101321"
                                 z3="0.351986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.114362"
                                 y3="1.826412"
                                 z3="-1.427675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.503899"
                                 y3="-1.545666"
                                 z3="-0.301739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.816582"
                                 y3="0.158441"
                                 z3="-0.751086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.368964"
                                 y3="-0.472795"
                                 z3="0.834739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.03255"
                                 y3="-2.082758"
                                 z3="1.0549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.530989"
                                 y3="1.847113"
                                 z3="-0.724437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.066481"
                                 y3="-0.840461"
                                 z3="1.053448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H17NO/c1-3-12-9(2)8-10-4-6-11(13)7-5-10/h4-7,9,12-13H,3,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,11,12,4,3,5,13,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:30ONCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s2;s5;s5;s7;s8;s9;s1s11s12;s3;s4;s4;s2;s6;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 7.971921 0.000000 6.553516 1.485895 0.000000 5.776638 2.458776 1.558671 0.000000 4.256772 3.838482 2.580282 1.520090 0.000000 6.571598 2.493001 1.542204 2.564895 3.137674 0.000000 9.002450 1.480587 2.521017 3.835905 5.074272 3.086767 0.000000 3.753251 4.559506 3.302330 2.555327 1.418332 4.028597 5.624244 0.000000 3.701007 4.823437 3.562158 2.564695 1.419908 3.575628 6.055003 2.429978 0.000000 10.362735 2.481954 3.851843 4.910023 6.291350 4.513254 1.538777 6.851163 7.301794 0.000000 2.480785 5.917774 4.581515 3.860838 2.469051 5.040841 6.926297 1.411972 2.817595 8.210419 0.000000 2.404841 6.124603 4.773620 3.867057 2.471084 4.683217 7.282803 2.821506 1.410084 8.592446 2.452232 0.000000 1.408753 6.584127 5.186678 4.369216 2.849252 5.311766 7.658214 2.442545 2.437426 8.990548 1.415876 1.412812 0.000000 6.329982 2.162940 1.122287 2.178573 2.755008 2.167245 2.780394 2.968940 3.909260 4.159417 4.191239 4.908407 5.018760 0.000000 6.249958 2.600771 2.172941 1.110786 2.161272 3.502350 3.974691 2.764265 3.360365 4.807531 4.131807 4.555697 4.859179 2.540979 0.000000 6.250573 2.703411 2.168552 1.106075 2.175074 2.762867 4.135907 3.454311 2.682420 5.062737 4.633195 4.084646 4.878707 3.081679 1.780021 0.000000 8.155804 1.031601 2.084636 2.548325 3.974913 3.386177 2.077076 4.562533 5.098079 2.589577 5.969927 6.391549 6.755531 2.551862 2.233310 2.858265 0.000000 5.632007 3.448869 2.187537 2.781950 2.773033 1.103942 4.104852 3.584642 2.941847 5.569934 4.353379 3.836793 4.454303 2.517616 3.818384 3.068011 4.230429 0.000000 7.076809 2.711282 2.180550 2.843772 3.576267 1.105543 3.404346 4.711711 3.756775 4.618983 5.723547 4.959303 5.822129 3.090521 3.797142 2.589151 3.604035 1.798933 0.000000 7.305833 2.807815 2.202162 3.533220 4.111270 1.104444 2.831371 4.807622 4.592013 4.289818 5.771541 5.591288 6.110499 2.503888 4.352025 3.797852 3.787651 1.783871 1.790584 0.000000 9.167261 2.114231 2.839606 4.255114 5.393054 2.808741 1.106107 6.063043 6.175317 2.169101 7.282871 7.376689 7.862971 3.212386 4.638767 4.418727 2.967291 3.848495 2.997993 2.282975 0.000000 8.858023 2.169033 2.764011 4.154635 5.189661 3.412369 1.120728 5.465878 6.280514 2.184415 6.700915 7.385751 7.564500 2.550770 4.233099 4.702475 2.585805 4.265442 4.020454 3.014828 1.785437 0.000000 4.643428 4.324614 3.267604 2.758640 2.178561 4.293134 5.268364 1.097145 3.428326 6.398960 2.168563 3.918578 3.432447 2.693212 2.623477 3.801713 4.174017 4.064857 5.069729 4.938366 5.862346 4.971785 0.000000 4.570224 4.802412 3.716346 2.769094 2.176989 3.495759 6.054452 3.425990 1.096541 7.228040 3.914112 2.166806 3.427261 4.330131 3.657748 2.443029 5.158270 2.996724 3.347008 4.548906 6.060436 6.459124 4.338462 0.000000 10.436735 2.773012 4.130243 4.975947 6.357428 5.095866 2.197286 6.782340 7.491559 1.107602 8.164124 8.766509 9.058943 4.316723 4.626360 5.221880 2.452435 6.092403 5.282047 5.008977 3.100494 2.552161 6.200442 7.512657 0.000000 10.684756 2.726905 4.169797 5.053291 6.513896 4.695374 2.183706 7.261256 7.391049 1.104379 8.635212 8.744554 9.295114 4.725127 4.998910 4.962965 2.857448 5.789075 4.536651 4.585271 2.520945 3.105813 6.926087 7.160858 1.789878 0.000000 11.165828 3.444086 4.692984 5.888623 7.206674 5.183787 2.190742 7.697602 8.209649 1.104776 9.018633 9.462364 9.820948 4.871794 5.830270 6.080918 3.637397 6.226486 5.335145 4.746651 2.510069 2.515270 7.208830 8.148929 1.786329 1.793997 0.000000 2.745796 6.623601 5.339630 4.735843 3.460513 5.885377 7.527121 2.181259 3.915892 8.784173 1.098317 3.448972 2.187081 4.769241 4.856409 5.594896 6.607332 5.223331 6.658129 6.510727 7.946024 7.163031 2.496715 5.012408 8.660248 9.305466 9.540908 0.000000 2.598201 6.960745 5.639628 4.754639 3.468008 5.345416 8.113061 3.915442 2.191392 9.422390 3.435973 1.094074 2.165893 5.864637 5.497006 4.790045 7.284733 4.454442 5.476019 6.234306 8.109504 8.280500 5.012443 2.516954 9.660167 9.498916 10.286986 4.342622 0.000000 0.989245 8.349915 6.942945 6.228231 4.727125 7.080042 9.319760 3.940748 4.420403 10.670845 2.540856 3.244482 1.987248 6.573189 6.591181 6.826173 8.476638 6.170106 7.690074 7.750774 9.549466 9.067514 4.658651 5.374703 10.680205 11.076787 11.443444 2.383313 3.569547 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H17NO</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="-4.949882"
                                 y3="-0.164331"
                                 z3="0.561868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.966093"
                                 y3="-0.024377"
                                 z3="-0.370476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.587753"
                                 y3="0.077259"
                                 z3="0.175172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.598744"
                                 y3="0.059592"
                                 z3="-1.029405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.864049"
                                 y3="-0.017644"
                                 z3="-0.623273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.42696"
                                 y3="1.355106"
                                 z3="1.023492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.052245"
                                 y3="-0.216799"
                                 z3="0.61714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.424823"
                                 y3="-1.23405"
                                 z3="-0.156845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.708947"
                                 y3="1.122194"
                                 z3="-0.678553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.386564"
                                 y3="-0.49944"
                                 z3="-0.095279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.776009"
                                 y3="-1.316672"
                                 z3="0.244568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.06088"
                                 y3="1.061257"
                                 z3="-0.282445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.593387"
                                 y3="-0.162268"
                                 z3="0.181734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.342288"
                                 y3="-0.801681"
                                 z3="0.828425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.853513"
                                 y3="-0.81498"
                                 z3="-1.665065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.791508"
                                 y3="0.963734"
                                 z3="-1.63667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.013177"
                                 y3="-0.752525"
                                 z3="-1.099712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.381974"
                                 y3="1.463471"
                                 z3="1.362535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.704296"
                                 y3="2.240602"
                                 z3="0.422487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.071199"
                                 y3="1.330477"
                                 z3="1.920234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.152283"
                                 y3="0.704853"
                                 z3="1.220482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.829953"
                                 y3="-1.04745"
                                 z3="1.335915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.799876"
                                 y3="-2.134772"
                                 z3="-0.113588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.301488"
                                 y3="2.073761"
                                 z3="-1.04035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.333621"
                                 y3="-1.432323"
                                 z3="-0.690012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.638711"
                                 y3="0.329033"
                                 z3="-0.780631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.206653"
                                 y3="-0.613678"
                                 z3="0.636113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.189138"
                                 y3="-2.270956"
                                 z3="0.598077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.711724"
                                 y3="1.939521"
                                 z3="-0.327751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.225572"
                                 y3="-1.063007"
                                 z3="0.870061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H17NO/c1-3-12-9(2)8-10-4-6-11(13)7-5-10/h4-7,9,12-13H,3,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,6,7,8,9,11,12,4,3,5,13,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:30ONCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s2;s5;s5;s7;s8;s9;s1s11s12;s3;s4;s4;s2;s6;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5350451 0.2775780 0.2688547</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= 6328 NPrTT= 31699 LenC2= 5748 LenP2D= 19280.</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= 164 RedAO= T EigKep= 7.36D-04 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 160 160 160 160 160 MxSgAt= 30 MxSgA2= 30.</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">-558.297343401587</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.383865046464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086521644876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.567327495145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183462448681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.573742474366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006414979221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.581431060923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007688586557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.582119137502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000688076579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.582136370209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017232707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.582139994768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003624559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.582071027747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000068967021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.582071144464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.582071185783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.582071298848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.582071302117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.582071302314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.582071302340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.582071302355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-558.582071302</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">5.556532866392e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.816645640954e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.438734179916e+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=93884737.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101542 IEndB=      101542 NGot=   939524096 MDV=   847885340</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885340 LenY=   847858003</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=  13530 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523628 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=93792003.</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= 13530 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 6.06D-15 1.08D-09 XBig12= 2.63D+02 1.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 6.06D-15 1.08D-09 XBig12= 8.53D+01 2.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 6.06D-15 1.08D-09 XBig12= 2.52D-01 5.26D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 6.06D-15 1.08D-09 XBig12= 8.47D-05 1.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 4 Test12= 6.06D-15 1.08D-09 XBig12= 7.40D-09 1.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.06D-15 1.08D-09 XBig12= 4.51D-13 1.17D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.06D-15 1.08D-09 XBig12= 2.29D-16 1.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 410 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 130.48 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">182.347 -1.442 119.690 -12.405 -7.072 89.414</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">281.894 -6.140 233.883 -34.622 -23.703 149.106</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">PT1279.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 08:15:40 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-18.79057 -13.97113 -9.96560 -9.92348 -9.91306 -9.90890 -9.90758 -9.90629 -9.90349 -9.90126 -9.89421 -9.88267 -9.87205 -0.96732 -0.81672 -0.77554 -0.71114 -0.67736 -0.67314 -0.63905 -0.61143 -0.56124 -0.55036 -0.52917 -0.50446 -0.49051 -0.44065 -0.42314 -0.41824 -0.40109 -0.39282 -0.38811 -0.37940 -0.37429 -0.35334 -0.34021 -0.33696 -0.32731 -0.31628 -0.31363 -0.30947 -0.29736 -0.29540 -0.29250 -0.28155 -0.27247 -0.22650 -0.19080 -0.16242</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="115">-0.03877 -0.02389 0.03311 0.07488 0.08588 0.09563 0.09823 0.10772 0.11665 0.11742 0.13662 0.14051 0.14223 0.14612 0.15691 0.15851 0.16491 0.16714 0.17766 0.18501 0.18700 0.18955 0.19614 0.21043 0.21265 0.22223 0.22895 0.23634 0.24556 0.27213 0.28108 0.29103 0.29441 0.29981 0.30378 0.31250 0.32657 0.33237 0.33816 0.33987 0.35403 0.35539 0.37269 0.37559 0.37869 0.38948 0.39956 0.40526 0.42172 0.42941 0.43325 0.44243 0.45735 0.47026 0.48819 0.49906 0.50579 0.52252 0.53421 0.56247 0.59116 0.60577 0.62793 0.65784 0.67838 0.69819 0.70949 0.71312 0.74108 0.75962 0.79118 0.83218 0.86162 0.88370 0.90908 0.91404 0.92831 0.94145 0.96072 0.98290 1.01667 1.01942 1.04892 1.05317 1.06500 1.06975 1.08271 1.09265 1.10773 1.12452 1.13931 1.15828 1.18000 1.21465 1.22140 1.27882 1.31643 1.36809 1.37510 1.46605 1.53984 1.71789 22.31052 22.49948 22.53594 22.57395 22.57744 22.63293 22.63813 22.66271 22.68860 22.70129 22.78117 31.52813 41.52005</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.436337 -0.302739 -0.026269 -0.617019 0.511400 -0.713564 -0.324092 -0.375779 -0.404292 -0.699364 -0.391944 -0.351457 0.278454 0.196548 0.192214 0.231840 0.240444 0.234760 0.218426 0.217904 0.214848 0.175115 0.230228 0.238128 0.200525 0.232164 0.213794 0.215814 0.248746 0.351502</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.084834 -0.062295 0.170279 -0.192965 0.511400 -0.042474 0.065872 -0.145550 -0.166164 -0.052881 -0.176129 -0.102711 0.278454</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">2.36763892e-01 -9.59691399e-01 2.60297124e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.82347134e+02 -1.44164441e+00 1.19690306e+02 -1.24052615e+01 -7.07199862e+00 8.94138559e+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">-10.4797 -3.4188 -0.0009 -0.0003 0.0004 7.9732 34.0796 36.6801 53.1402</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">33.9297 36.6011 52.9993 78.0913 97.6373 141.6233 184.6894 211.6534 252.2601 278.0379 316.6609 332.2259 346.3462 359.0583 404.3493 410.5311 441.6730 476.9773 502.7086 551.9458 636.6827 662.0173 715.2302 762.6665 801.8736 811.9409 821.5146 830.5793 852.5007 888.4431 906.4617 927.3207 957.1950 963.5395 1004.3731 1048.1996 1057.1844 1091.2218 1113.0240 1125.3252 1144.2257 1153.1394 1178.1177 1181.6485 1212.6865 1222.8179 1245.4776 1253.8084 1281.1845 1313.1924 1322.8801 1342.5498 1356.8716 1379.2018 1389.9239 1390.6111 1424.4096 1458.4394 1466.3878 1469.5739 1475.7095 1480.5714 1482.9931 1498.3945 1503.8606 1597.7386 1626.8254 2827.5798 2847.4560 2960.4853 2976.6158 2983.9304 3013.6130 3041.4203 3069.8190 3080.7885 3089.1537 3090.6836 3106.5709 3128.3528 3133.3406 3169.2792 3405.2411 3582.6106</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">2.9832 3.6635 3.8533 1.8555 2.5255 3.9505 4.2065 1.2285 1.1608 2.8252 3.1909 3.1145 1.1195 3.0132 3.0003 2.9064 2.3914 3.1219 3.0205 2.6748 6.7140 1.5669 3.6441 3.6338 1.5529 1.1461 1.6785 3.3447 2.1219 1.3723 1.7880 1.3817 1.5385 1.6927 2.7825 1.7224 2.2502 1.7801 1.4801 1.5416 1.3782 2.6892 1.2170 1.9672 1.6046 1.9836 2.9215 1.1499 1.2611 1.3523 1.2825 1.4265 1.3910 1.2347 1.7831 2.4343 2.7992 1.1517 1.0697 1.0826 1.1000 1.0469 1.0738 1.0868 2.7706 6.4312 6.4695 1.0812 1.0723 1.0645 1.0374 1.0357 1.0855 1.0964 1.0977 1.0993 1.0994 1.1001 1.0872 1.0906 1.0953 1.0954 1.0737 1.0660</array>
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                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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