<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000277954</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.05817"
                        y3="-2.06846"
                        z3="-0.0935"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.46416"
                        y3="-0.72322"
                        z3="0.75383"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.3118"
                        y3="0.54346"
                        z3="0.78494"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.61318"
                        y3="1.74289"
                        z3="0.4932"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.49721"
                        y3="0.48832"
                        z3="-0.20552"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.47474"
                        y3="1.50065"
                        z3="-0.74892"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.36026"
                        y3="0.26974"
                        z3="-0.55725"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.61789"
                        y3="-0.44234"
                        z3="0.27526"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.63003"
                        y3="-0.92686"
                        z3="0.00989"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.81321"
                        y3="-0.41746"
                        z3="-0.67455"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.71502"
                        y3="0.65097"
                        z3="1.8295"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.26601"
                        y3="1.92256"
                        z3="1.37133"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.01145"
                        y3="2.66285"
                        z3="0.37316"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.14309"
                        y3="0.16481"
                        z3="-1.20375"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.90098"
                        y3="1.50854"
                        z3="-0.35283"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.10387"
                        y3="2.38756"
                        z3="-0.95758"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.83028"
                        y3="1.3693"
                        z3="-1.64091"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.20905"
                        y3="0.49974"
                        z3="0.1233"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.83348"
                        y3="-0.02912"
                        z3="-1.51682"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.02511"
                        y3="-1.55699"
                        z3="1.08279"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.94506"
                        y3="-0.14994"
                        z3="1.29257"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.23906"
                        y3="-1.48011"
                        z3="0.36239"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.2488"
                        y3="0.58487"
                        z3="-0.75451"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.53265"
                        y3="-0.73482"
                        z3="-1.68589"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.60579"
                        y3="-1.09216"
                        z3="-0.33031"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
               </bondArray>
               <formula concise="C8H15NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">126.0917</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/C8H15NO/c1-2-4-7-5-3-6-8(10)9-7/h7,9H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,5,4,7,3,9,2,1/CRV:8.3,10.1/rA:25O1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s6;s5;s1s2s7;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s10;s10;s10;/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-4510.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=000277954.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000277954</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 14 12 12 12 12 12 12 12 12 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="25">15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 2 0 0 0 0 0 0 0 0 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="25">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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">9 3 9 20 4 5 11 6 12 13 8 14 15 7 16 17 9 18 19 10 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.2236 1.4858 1.3979 1.0212 1.5425 1.5457 1.1248 1.531 1.1089 1.1058 1.534 1.1075 1.1071 1.5284 1.1072 1.1083 1.5122 1.112 1.1109 1.5269 1.1079 1.1082 1.0958 1.0965 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 9 2 2 2 4 4 5 3 3 3 6 6 12 3 3 3 8 8 14 4 4 4 7 7 16 6 6 6 9 9 18 5 5 5 10 10 21 1 1 2 8 8 8 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 20 20 4 5 11 5 11 11 6 12 13 12 13 13 8 14 15 14 15 15 7 16 17 16 17 17 9 18 19 18 19 19 10 21 22 21 22 22 2 7 7 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">124.8131 116.0467 116.8783 110.2289 110.897 106.7464 111.4954 108.4381 108.8779 111.5852 109.224 109.945 109.6837 110.4742 105.7554 112.4001 110.0456 109.3957 109.8079 109.5331 105.4198 110.5936 110.238 110.152 109.8483 110.0227 105.8832 113.8617 110.635 110.8034 107.6218 108.4685 105.0196 111.5339 110.0841 110.0625 109.6147 109.3767 106.0158 118.2088 122.5211 119.1473 111.8062 111.6366 111.1366 107.407 107.3653 107.2462</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">9 9 9 20 20 20 3 3 20 20 2 2 2 5 5 5 11 11 11 2 2 2 4 4 4 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 6 6 18 18 19 19 5 5 5 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">3 3 3 3 3 3 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">4 5 11 4 5 11 1 7 1 7 6 12 13 6 12 13 6 12 13 8 14 15 8 14 15 8 14 15 7 16 17 7 16 17 7 16 17 10 21 22 10 21 22 10 21 22 9 18 19 9 18 19 9 18 19 1 2 1 2 1 2 23 24 25 23 24 25 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">-27.2458 96.7203 -144.8189 170.4367 -65.5972 52.8636 -168.9248 15.0006 -6.7398 177.1856 48.9504 -72.4879 171.8886 -74.6691 163.8926 48.2691 165.4729 44.0346 -71.5889 72.1301 -50.591 -165.965 -164.6301 72.6488 -42.7253 -45.0322 -167.7533 76.8726 -60.2514 178.0734 61.5858 60.9199 -60.7554 -177.2429 177.1128 55.4375 -61.05 176.5723 54.6664 -61.8387 -60.5728 177.5212 61.0162 54.7456 -67.1604 176.3345 46.1449 -75.207 168.7338 168.0496 46.6977 -69.3615 -75.7683 162.8798 46.8206 160.3065 -23.7962 -76.6805 99.2167 36.4457 -147.6571 -60.6163 59.7377 179.428 61.5604 -178.0856 -58.3953 177.398 -62.2479 57.4423</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">150</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4095 NPrTT= 20355 LenC2= 3940 LenP2D= 13932.</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= 130 RedAO= T EigKep= 2.33D-03 NBF= 130</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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 7 out of a maximum of 150</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="69">0.00191 0.00327 0.00339 0.00412 0.00545 0.00636 0.01002 0.02342 0.02808 0.03355 0.03560 0.03697 0.04226 0.04504 0.04646 0.04792 0.04829 0.04960 0.05360 0.05504 0.05561 0.05706 0.06009 0.07479 0.07917 0.08121 0.08343 0.08504 0.09833 0.10360 0.12190 0.12259 0.12294 0.15096 0.15931 0.16000 0.16005 0.16094 0.16733 0.19133 0.21915 0.22198 0.23365 0.25992 0.27510 0.28154 0.28339 0.28706 0.29274 0.29973 0.30897 0.31240 0.32402 0.32435 0.32733 0.32766 0.32806 0.32832 0.32895 0.32923 0.32984 0.33072 0.34019 0.34101 0.34211 0.34597 0.43558 0.44903 0.82905</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.02318369D-07.</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">0.00117379 0.00000222 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000404 0.00000391 0.00000391</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="143">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 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 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:double" dictRef="g:lastval" size="143">2.40147 2.80712 2.62304 1.93589 2.92499 2.93770 2.09927 2.91728 2.09340 2.08938 2.92138 2.09385 2.09710 2.91686 2.08957 2.09172 2.89315 2.09472 2.08577 2.91769 2.09791 2.09444 2.09063 2.09013 2.08840 2.24255 2.05098 1.98700 1.91376 1.95113 1.86840 1.96274 1.89290 1.87110 1.94353 1.91070 1.89733 1.90236 1.93628 1.87217 1.99201 1.91202 1.88031 1.90843 1.90024 1.86656 1.91622 1.92601 1.92119 1.91894 1.91933 1.86155 1.99405 1.92245 1.95779 1.86104 1.86670 1.85391 1.96303 1.90825 1.91394 1.91032 1.90217 1.86346 2.10966 2.12654 2.04656 1.93877 1.93599 1.94368 1.87957 1.88206 1.88113 -0.33328 1.85574 -2.38332 2.89191 -1.20225 0.84187 -3.08100 0.09133 -0.02046 -3.13132 0.81137 -1.29346 2.94973 -1.37097 2.80739 0.76739 2.84603 0.74121 -1.29879 1.02880 -1.11754 3.14114 -3.09266 1.04418 -0.98032 -1.01370 3.12314 1.09864 -1.08115 3.08416 1.03411 1.02856 -1.08931 -3.13936 3.08625 0.96838 -1.08167 3.07096 0.94498 -1.09262 -1.06393 3.09327 1.05568 0.96972 -1.15626 3.08933 0.81758 -1.27638 2.94575 2.93969 0.84573 -1.21532 -1.29880 2.89042 0.82937 2.84015 -0.33249 -1.31502 1.79553 0.66276 -2.50988 -1.04420 1.04569 3.14081 1.08060 -3.11269 -1.01758 3.11269 -1.08061 1.01450</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="143">0.00002 0.00006 -0.00006 0.00005 -0.00002 -0.00005 0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00010 -0.00001 0.00004 0.00003 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00005 0.00001 -0.00006 0.00000 -0.00010 0.00004 0.00010 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00010 0.00001 0.00006 0.00004 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00004 -0.00005 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00007 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00006 0.00002 -0.00002 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00005 0.00005 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 -0.00001 0.00003 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="143">-0.00014 -0.00007 0.00013 -0.00006 0.00007 -0.00002 0.00006 -0.00008 0.00003 0.00000 -0.00005 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00016 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00020 -0.00013 0.00008 0.00009 -0.00004 0.00006 -0.00015 0.00001 0.00004 0.00002 0.00015 -0.00001 -0.00003 0.00003 -0.00015 0.00015 -0.00006 0.00001 -0.00008 0.00010 -0.00013 -0.00002 -0.00004 0.00002 0.00016 -0.00004 -0.00008 -0.00006 0.00008 -0.00007 0.00022 -0.00003 -0.00013 -0.00002 0.00007 -0.00006 0.00001 0.00005 -0.00005 0.00004 -0.00003 0.00001 0.00003 0.00004 0.00007 -0.00003 -0.00005 -0.00006 0.00211 0.00196 0.00202 0.00055 0.00040 0.00046 -0.00209 -0.00214 -0.00059 -0.00064 -0.00083 -0.00090 -0.00080 -0.00075 -0.00082 -0.00071 -0.00071 -0.00078 -0.00067 -0.00082 -0.00078 -0.00060 -0.00085 -0.00081 -0.00062 -0.00090 -0.00086 -0.00067 -0.00023 -0.00038 -0.00028 -0.00005 -0.00020 -0.00010 -0.00024 -0.00040 -0.00029 -0.00028 -0.00033 -0.00028 -0.00031 -0.00036 -0.00031 -0.00046 -0.00051 -0.00045 0.00026 -0.00004 0.00011 0.00030 0.00000 0.00015 0.00027 -0.00003 0.00012 0.00076 0.00081 0.00098 0.00103 0.00092 0.00097 -0.00018 -0.00018 -0.00018 -0.00010 -0.00009 -0.00010 -0.00013 -0.00012 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="143">0.00005 0.00022 -0.00017 0.00014 -0.00008 -0.00017 0.00003 -0.00012 -0.00003 -0.00005 0.00007 -0.00001 -0.00006 0.00008 -0.00008 -0.00005 0.00037 -0.00004 0.00015 0.00009 -0.00006 0.00013 0.00003 0.00001 0.00000 0.00034 0.00019 -0.00034 -0.00008 -0.00071 0.00034 0.00049 -0.00008 0.00005 -0.00015 -0.00013 0.00006 -0.00021 0.00020 0.00024 -0.00051 -0.00019 0.00032 0.00013 -0.00010 0.00042 -0.00029 0.00021 -0.00005 -0.00039 0.00024 0.00029 -0.00011 0.00015 0.00009 0.00002 -0.00018 0.00004 0.00020 -0.00040 0.00029 0.00003 -0.00009 -0.00004 -0.00008 0.00032 -0.00024 -0.00003 -0.00002 0.00003 -0.00006 0.00002 0.00006 0.00218 0.00225 0.00212 -0.00078 -0.00071 -0.00084 -0.00251 -0.00255 0.00038 0.00034 -0.00031 0.00014 -0.00012 0.00031 0.00076 0.00051 0.00001 0.00046 0.00020 -0.00012 0.00023 -0.00034 -0.00039 -0.00004 -0.00061 -0.00016 0.00018 -0.00039 -0.00098 -0.00044 -0.00089 -0.00137 -0.00084 -0.00129 -0.00109 -0.00056 -0.00101 0.00100 0.00110 0.00122 0.00049 0.00059 0.00071 0.00100 0.00110 0.00122 0.00065 0.00058 0.00039 0.00047 0.00041 0.00021 0.00073 0.00067 0.00047 0.00090 0.00094 0.00104 0.00108 0.00100 0.00104 -0.00009 -0.00020 -0.00012 -0.00044 -0.00055 -0.00046 -0.00052 -0.00064 -0.00055</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="143">-0.00009 0.00015 -0.00004 0.00007 -0.00001 -0.00020 0.00010 -0.00019 0.00000 -0.00005 0.00002 -0.00001 -0.00005 0.00005 -0.00005 -0.00003 0.00021 -0.00005 0.00016 0.00008 -0.00006 0.00011 0.00001 -0.00001 -0.00001 0.00050 0.00005 -0.00027 0.00000 -0.00074 0.00040 0.00035 -0.00007 0.00008 -0.00015 0.00003 0.00006 -0.00024 0.00023 0.00008 -0.00036 -0.00025 0.00033 0.00005 0.00000 0.00028 -0.00030 0.00017 -0.00003 -0.00023 0.00020 0.00021 -0.00018 0.00024 0.00001 0.00024 -0.00021 -0.00009 0.00018 -0.00033 0.00023 0.00005 -0.00004 -0.00010 -0.00003 0.00029 -0.00025 0.00000 0.00001 0.00009 -0.00009 -0.00003 0.00001 0.00430 0.00421 0.00415 -0.00023 -0.00031 -0.00037 -0.00460 -0.00469 -0.00021 -0.00030 -0.00115 -0.00077 -0.00092 -0.00044 -0.00006 -0.00021 -0.00070 -0.00032 -0.00047 -0.00094 -0.00055 -0.00094 -0.00124 -0.00085 -0.00124 -0.00107 -0.00068 -0.00107 -0.00120 -0.00082 -0.00117 -0.00142 -0.00104 -0.00139 -0.00133 -0.00095 -0.00130 0.00072 0.00077 0.00095 0.00017 0.00022 0.00040 0.00054 0.00059 0.00076 0.00090 0.00054 0.00049 0.00077 0.00041 0.00036 0.00101 0.00064 0.00059 0.00166 0.00175 0.00202 0.00211 0.00193 0.00201 -0.00027 -0.00038 -0.00030 -0.00054 -0.00064 -0.00056 -0.00065 -0.00076 -0.00068</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="143">2.40138 2.80727 2.62301 1.93596 2.92498 2.93750 2.09936 2.91708 2.09340 2.08933 2.92140 2.09384 2.09706 2.91690 2.08952 2.09169 2.89336 2.09467 2.08593 2.91778 2.09785 2.09455 2.09064 2.09011 2.08839 2.24305 2.05103 1.98673 1.91376 1.95039 1.86881 1.96309 1.89283 1.87117 1.94338 1.91073 1.89739 1.90212 1.93651 1.87226 1.99164 1.91178 1.88063 1.90848 1.90024 1.86684 1.91592 1.92618 1.92117 1.91871 1.91953 1.86176 1.99387 1.92269 1.95781 1.86128 1.86649 1.85382 1.96322 1.90792 1.91416 1.91037 1.90213 1.86336 2.10962 2.12683 2.04631 1.93877 1.93600 1.94378 1.87948 1.88204 1.88113 -0.32898 1.85996 -2.37918 2.89169 -1.20256 0.84149 -3.08560 0.08663 -0.02067 -3.13162 0.81022 -1.29423 2.94882 -1.37141 2.80733 0.76719 2.84533 0.74089 -1.29926 1.02786 -1.11810 3.14020 -3.09390 1.04333 -0.98156 -1.01476 3.12246 1.09758 -1.08235 3.08333 1.03294 1.02714 -1.09036 -3.14075 3.08492 0.96742 -1.08297 3.07168 0.94575 -1.09167 -1.06376 3.09350 1.05608 0.97025 -1.15567 3.09009 0.81848 -1.27584 2.94624 2.94046 0.84614 -1.21496 -1.29780 2.89107 0.82996 2.84181 -0.33074 -1.31300 1.79763 0.66469 -2.50787 -1.04447 1.04531 3.14051 1.08007 -3.11334 -1.01814 3.11204 -1.08137 1.01383</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">0.000104 0.000029 0.005531 0.001174</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">-6.324293e-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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">9 3 9 20 4 5 11 6 12 13 8 14 15 7 16 17 9 18 19 10 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.2708 1.4855 1.3881 1.0244 1.5478 1.5546 1.1109 1.5438 1.1078 1.1057 1.5459 1.108 1.1097 1.5435 1.1058 1.1069 1.531 1.1085 1.1037 1.544 1.1102 1.1083 1.1063 1.106 1.1051</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 9 2 2 2 4 4 5 3 3 3 6 6 12 3 3 3 8 8 14 4 4 4 7 7 16 6 6 6 9 9 18 5 5 5 10 10 21 1 1 2 8 8 8 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 20 20 4 5 11 5 11 11 6 12 13 12 13 13 8 14 15 14 15 15 7 16 17 16 17 17 9 18 19 18 19 19 10 21 22 21 22 22 2 7 7 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">128.4887 117.5124 113.8469 109.6505 111.7917 107.0517 112.457 108.4549 107.2059 111.3561 109.4749 108.7091 108.9973 110.9408 107.2676 114.1336 109.5509 107.7336 109.345 108.8758 106.946 109.7914 110.3522 110.0762 109.947 109.9696 106.6589 114.2505 110.1484 112.1733 106.6296 106.954 106.2213 112.4735 109.3346 109.6605 109.4534 108.9866 106.7684 120.8745 121.8418 117.2594 111.0835 110.9238 111.3648 107.6913 107.8343 107.7806</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">9 9 9 20 20 20 3 3 20 20 2 2 2 5 5 5 11 11 11 2 2 2 4 4 4 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 6 6 18 18 19 19 5 5 5 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">3 3 3 3 3 3 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">4 5 11 4 5 11 1 7 1 7 6 12 13 6 12 13 6 12 13 8 14 15 8 14 15 8 14 15 7 16 17 7 16 17 7 16 17 10 21 22 10 21 22 10 21 22 9 18 19 9 18 19 9 18 19 1 2 1 2 1 2 23 24 25 23 24 25 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-19.0954 106.3262 -136.5543 165.6944 -68.884 48.2354 -176.5281 5.2326 -1.1724 -179.4116 46.4879 -74.1097 169.0071 -78.5507 160.8517 43.9685 163.0658 42.4682 -74.415 58.9458 -64.0306 179.9741 -177.1964 59.8271 -56.1681 -58.0806 178.943 62.9477 -61.9456 176.7091 59.25 58.9323 -62.413 -179.8721 176.8293 55.484 -61.9751 175.9529 54.1433 -62.6024 -60.9588 177.2316 60.4858 55.5608 -66.2488 177.0054 46.8438 -73.1313 168.779 168.4321 48.457 -69.6327 -74.4158 165.609 47.5193 162.7288 -19.0502 -75.345 102.876 37.9734 -143.8056 -59.828 59.9137 179.955 61.9141 -178.3442 -58.3029 178.3438 -61.9145</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.058166"
                                 y3="-2.068455"
                                 z3="-0.0935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.464164"
                                 y3="-0.723217"
                                 z3="0.753827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.311804"
                                 y3="0.543462"
                                 z3="0.784939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.613179"
                                 y3="1.742885"
                                 z3="0.4932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.497212"
                                 y3="0.488322"
                                 z3="-0.205524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.474741"
                                 y3="1.50065"
                                 z3="-0.748916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.360263"
                                 y3="0.269742"
                                 z3="-0.557254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.617887"
                                 y3="-0.442342"
                                 z3="0.275255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.630034"
                                 y3="-0.926855"
                                 z3="0.009889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.81321"
                                 y3="-0.41746"
                                 z3="-0.674554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.715016"
                                 y3="0.650965"
                                 z3="1.829495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.266009"
                                 y3="1.922558"
                                 z3="1.371325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.011446"
                                 y3="2.662848"
                                 z3="0.373156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.143093"
                                 y3="0.164812"
                                 z3="-1.203753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.90098"
                                 y3="1.508541"
                                 z3="-0.352825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.103874"
                                 y3="2.387559"
                                 z3="-0.957575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.830276"
                                 y3="1.369299"
                                 z3="-1.640909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.209045"
                                 y3="0.499742"
                                 z3="0.1233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.833481"
                                 y3="-0.029124"
                                 z3="-1.516815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.02511"
                                 y3="-1.556989"
                                 z3="1.08279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.945061"
                                 y3="-0.149935"
                                 z3="1.292568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.239061"
                                 y3="-1.480105"
                                 z3="0.362394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.248801"
                                 y3="0.584874"
                                 z3="-0.754511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.532652"
                                 y3="-0.734816"
                                 z3="-1.68589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.605789"
                                 y3="-1.092162"
                                 z3="-0.330313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                        </bondArray>
                        <formula concise="C8H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">126.0917</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO/c1-2-4-7-5-3-6-8(10)9-7/h7,9H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,5,4,7,3,9,2,1/CRV:8.3,10.1/rA:25O1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s6;s5;s1s2s7;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.251326 0.000000 3.634628 1.485789 0.000000 4.118072 2.484309 1.542505 0.000000 4.380682 2.497034 1.545720 2.552625 0.000000 3.675386 2.867941 2.541783 1.530954 3.186313 0.000000 2.402810 2.509998 3.002723 2.515135 3.879640 1.528404 0.000000 4.964443 3.131607 2.559220 3.906726 1.534013 4.644755 5.097265 0.000000 1.223616 1.397915 2.556026 2.897429 3.439302 2.548074 1.512194 4.283691 0.000000 6.126701 4.519921 3.913226 5.061982 2.530667 5.625576 6.212711 1.526942 5.509705 0.000000 4.334016 2.106158 1.124826 2.177631 2.186226 3.487865 3.911425 2.689219 3.361509 4.124391 0.000000 4.324513 2.832734 2.176063 1.108861 3.489825 2.171865 2.765612 4.677475 3.178864 5.954811 2.398193 0.000000 5.176105 3.437339 2.183083 1.105814 2.709148 2.179675 3.479879 4.070035 3.954460 5.021353 2.587729 1.765871 0.000000 4.058103 2.684025 2.188450 2.907655 1.107484 2.973953 3.564053 2.175113 3.217903 2.783634 3.101643 3.940110 3.171717 0.000000 5.342002 3.435015 2.179763 2.663019 1.107056 3.398888 4.442365 2.171263 4.304739 2.733059 2.627635 3.629590 2.348797 1.761840 0.000000 4.539248 3.910815 3.503220 2.177734 4.140109 1.107228 2.170516 5.641209 3.485090 6.554397 4.327778 2.518337 2.494972 3.942588 4.144545 0.000000 3.964889 3.201159 2.805547 2.177411 2.872917 1.108260 2.173521 4.340916 2.938889 5.068364 3.866217 3.093463 2.529864 2.352887 3.022963 1.768008 0.000000 2.822616 3.070434 3.582744 2.901853 4.717744 2.184122 1.111973 5.904553 2.131037 7.126703 4.281615 2.712446 3.868604 4.562275 5.230366 2.439989 3.086601 0.000000 2.604959 3.354287 3.939384 3.479931 4.554354 2.185418 1.110862 5.753232 2.141268 6.711089 4.924646 3.821961 4.333888 3.993590 5.112182 2.585620 2.446184 1.763725 0.000000 2.446486 1.021167 2.140748 3.412360 2.830218 3.867022 3.422966 2.935480 2.070673 4.328566 2.430761 3.722565 4.279245 3.072908 3.870059 4.924949 4.088200 3.951015 4.154980 0.000000 5.534816 3.498815 2.769933 4.108872 2.178972 5.140694 5.634220 1.107913 4.814599 2.166754 2.429574 4.694096 4.183061 3.094798 2.558899 6.082250 5.016625 6.297800 6.426412 3.248064 0.000000 4.361210 2.834347 2.826250 4.305816 2.178893 4.890014 5.006146 1.108176 3.924314 2.163890 3.002758 4.988143 4.714759 2.521847 3.091576 5.963407 4.642538 5.801622 5.600666 2.329476 1.770032 0.000000 6.874222 5.118420 4.227478 5.151371 2.807481 5.796345 6.619512 2.185285 6.118033 1.095813 4.378252 6.059844 4.872301 3.166022 2.554756 6.606617 5.215175 7.509811 7.149603 5.079647 2.535787 3.090416 0.000000 5.964189 4.682616 4.255920 5.298618 2.798315 5.563202 6.083535 2.183673 5.437451 1.096462 4.713533 6.279757 5.323948 2.598419 3.077672 6.484604 4.844013 7.088567 6.407358 4.543612 3.091692 2.534620 1.766895 0.000000 6.739253 5.197683 4.728357 5.996106 3.489520 6.623500 7.101561 2.177322 6.247284 1.096315 4.779265 6.816313 5.992815 3.785914 3.752353 7.584293 6.109603 7.988213 7.607928 4.816175 2.505903 2.496346 1.766305 1.765477 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0660195 0.7937950 0.6553122</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  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="130">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</array>
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                            delimiter="|"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="130">1.13242 0.85928 0.96792 0.83518 1.20965 1.09270 1.11379 0.40830 0.23275 0.39295 1.15921 0.83112 0.82622 0.71573 1.00760 0.96820 1.12586 0.19522 0.15168 0.37974 1.17439 0.81412 0.72981 0.58124 0.86603 0.79292 0.91766 0.03303 -0.00220 0.14540 1.17426 0.81421 0.72217 0.64521 0.89507 0.88454 0.89127 0.13461 0.14782 0.12847 1.17430 0.81419 0.72711 0.60509 0.87346 0.90346 0.88576 0.07928 0.17092 0.14610 1.17425 0.81429 0.72144 0.62274 0.89263 0.89091 0.88909 0.14973 0.14771 0.13468 1.17423 0.81423 0.72785 0.61625 0.89913 0.87104 0.92356 0.16402 0.06070 0.22598 1.17428 0.81426 0.72383 0.60483 0.86947 0.90102 0.89325 0.07183 0.15940 0.14781 1.17453 0.81414 0.79542 0.23177 0.82550 0.90312 0.76955 0.11224 0.08404 0.15461 1.17422 0.81434 0.72608 0.67706 0.89313 0.92431 0.90284 0.17146 0.22996 0.19333 0.51199 0.28127 0.51357 0.26866 0.51374 0.27618 0.51291 0.27087 0.51408 0.29244 0.51421 0.26622 0.51467 0.26566 0.50620 0.25724 0.50671 0.24951 0.49510 0.19680 0.51446 0.28780 0.51526 0.28774 0.51471 0.27143 0.51430 0.26719 0.51491 0.26279</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.5767 -68.5356 -60.7149</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.7298 -1.2231 -1.2546</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.0324 -3.9265 3.8942 9.7298 -1.2231 -1.2546</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.2660 11.7884 2.8474 -16.7631 18.1440 2.0948 5.7319 -4.3189 5.3593 -0.2712</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1691.8920 -597.1944 -228.6250 30.5879 -10.6003 27.9473 -1.4635 -10.0963 10.8111 -412.2953 -317.7737 -131.4634 -0.6927 1.0775 -5.3930</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.110915"
                                 y3="-2.130181"
                                 z3="0.09953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.425272"
                                 y3="-0.673945"
                                 z3="0.72402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.314978"
                                 y3="0.613031"
                                 z3="0.77216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.646572"
                                 y3="1.779347"
                                 z3="0.439086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.566667"
                                 y3="0.593666"
                                 z3="-0.149557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.505745"
                                 y3="1.462192"
                                 z3="-0.803659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.385278"
                                 y3="0.223896"
                                 z3="-0.528801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.587398"
                                 y3="-0.515426"
                                 z3="0.193838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.636122"
                                 y3="-0.951419"
                                 z3="0.104706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.858968"
                                 y3="-0.437903"
                                 z3="-0.678494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.676495"
                                 y3="0.742086"
                                 z3="1.814616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.315646"
                                 y3="1.964416"
                                 z3="1.302373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.050172"
                                 y3="2.697243"
                                 z3="0.283392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.248119"
                                 y3="0.48524"
                                 z3="-1.205244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.066107"
                                 y3="1.580805"
                                 z3="-0.062155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.14333"
                                 y3="2.328027"
                                 z3="-1.061547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.853994"
                                 y3="1.276232"
                                 z3="-1.678784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.208394"
                                 y3="0.486722"
                                 z3="0.165548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.865826"
                                 y3="-0.157671"
                                 z3="-1.446258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.026049"
                                 y3="-1.495228"
                                 z3="1.137856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.868534"
                                 y3="-0.437373"
                                 z3="1.264978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.117208"
                                 y3="-1.509882"
                                 z3="0.058305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.373456"
                                 y3="0.532594"
                                 z3="-0.546685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.609328"
                                 y3="-0.543072"
                                 z3="-1.750856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.574955"
                                 y3="-1.2386"
                                 z3="-0.418567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">126.0917</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO/c1-2-4-7-5-3-6-8(10)9-7/h7,9H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,5,4,7,3,9,2,1/CRV:8.3,10.1/rA:25O1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s6;s5;s1s2s7;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.313439 0.000000 3.723251 1.485462 0.000000 4.188557 2.479678 1.547839 0.000000 4.583230 2.517498 1.554562 2.578908 0.000000 3.753282 2.839773 2.553295 1.543756 3.259127 0.000000 2.451888 2.493452 3.022467 2.525734 3.987283 1.543536 0.000000 4.968951 3.063071 2.602262 3.972995 1.545929 4.654009 5.079007 0.000000 1.270801 1.388055 2.588395 2.923713 3.565080 2.582178 1.530990 4.246899 0.000000 6.253690 4.514142 3.970986 5.144422 2.568765 5.692643 6.281003 1.543977 5.574326 0.000000 4.354433 2.099627 1.110884 2.172210 2.161575 3.483689 3.890318 2.803534 3.337656 4.211426 0.000000 4.341084 2.843978 2.183186 1.107779 3.506392 2.173416 2.743487 4.755231 3.168470 6.039172 2.392720 0.000000 5.252094 3.420492 2.171674 1.105653 2.688243 2.196753 3.497117 4.157648 3.982449 5.102523 2.587534 1.782353 0.000000 4.452636 2.804640 2.190253 2.822833 1.108018 2.949487 3.705057 2.180007 3.478333 2.818899 3.084197 3.879303 2.965561 0.000000 5.589729 3.450933 2.167746 2.765734 1.109740 3.649935 4.676942 2.175192 4.488485 2.769370 2.481278 3.666789 2.417534 1.782139 0.000000 4.607035 3.892533 3.513826 2.189347 4.195690 1.105753 2.183970 5.660478 3.517410 6.620022 4.328849 2.530888 2.515252 3.862439 4.390499 0.000000 4.043007 3.124174 2.795257 2.186670 2.943473 1.106889 2.185109 4.308124 2.958883 5.113791 3.851175 3.094191 2.552555 2.295384 3.351603 1.774723 0.000000 2.838486 3.066726 3.577441 2.882471 4.786642 2.188588 1.108476 5.881863 2.131664 7.177392 4.228120 2.656774 3.856768 4.662572 5.391589 2.455713 3.093232 0.000000 2.617279 3.306501 3.953843 3.497378 4.678989 2.210591 1.103743 5.705747 2.132533 6.774278 4.898050 3.802800 4.366937 4.170846 5.409436 2.617002 2.481454 1.769326 0.000000 2.459248 1.024430 2.159160 3.415192 2.897312 3.855154 3.398180 2.900292 2.031241 4.371308 2.426243 3.714344 4.279338 3.302397 3.881217 4.915370 4.048324 3.916010 4.102395 0.000000 5.386908 3.346306 2.804794 4.236969 2.181469 5.198262 5.590837 1.110167 4.680000 2.181294 2.549168 4.824661 4.394107 3.094989 2.545233 6.178911 5.045730 6.244338 6.349167 3.035612 0.000000 4.273581 2.757929 2.874784 4.313061 2.184311 4.764661 4.860356 1.108328 3.794933 2.173877 3.198693 5.040133 4.737943 2.516422 3.093456 5.842585 4.428087 5.688582 5.377993 2.353421 1.780681 0.000000 7.039533 5.108641 4.268145 5.265625 2.835401 5.957784 6.765803 2.199255 6.224277 1.106316 4.391713 6.151016 4.994318 3.194319 2.580189 6.779171 5.400081 7.615368 7.327543 5.084259 2.547105 3.102962 0.000000 6.218040 4.734991 4.307543 5.319977 2.833513 5.575145 6.165790 2.197030 5.578943 1.106047 4.792257 6.313879 5.294312 2.632570 3.121553 6.466176 4.820405 7.156425 6.493761 4.700122 3.107282 2.536574 1.786330 0.000000 6.764924 5.160098 4.795183 6.091627 3.532614 6.664645 7.113079 2.201909 6.239692 1.105131 4.910011 6.922437 6.113543 3.828619 3.790831 7.633453 6.114411 7.993651 7.588792 4.814650 2.527481 2.518238 1.787218 1.786390 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0205371 0.7807002 0.6376214</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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4095 NPrTT= 20355 LenC2= 3931 LenP2D= 13873.</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= 130 RedAO= T EigKep= 2.24D-03 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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= 128 128 128 128 128 MxSgAt= 25 MxSgA2= 25.</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">-442.961211487060</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-442.955392686294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005818800766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.150786784226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195394097932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.053319935404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.097466848822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.228031469296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174711533892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.251007624882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022976155586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.251249128023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000241503141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.251317615517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068487494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.251324482956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006867439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.251625196938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000300713982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.251625555531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000358593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.251625550344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.251625592904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.251625598066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.251625598636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.251625598684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.251625598693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-443.251625599</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.412725776383e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.142340987638e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.025639197945e+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=37451710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70860 IEndB=       70860 NGot=   939524096 MDV=   903196367</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   903196367 LenY=   903179026</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=   8515 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">-9.88001821e-01 1.43093458e+00 1.41435359e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 7 6 6 6 6 6 6 6 6 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">0.029740365 -0.062238330 -0.010912101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001491467 0.021685443 -0.005048977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001257987 0.003522573 0.007124397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001752001 0.003701910 0.008121730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000457419 0.001512375 0.001185833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000631872 0.008620494 -0.006337552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008620990 0.005821154 -0.005869766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010835 -0.001588600 0.000567711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027003750 0.031854942 0.016485612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005214279 -0.004265828 -0.000354333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001057241 0.000389776 -0.008800556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001554011 -0.001234452 -0.000753950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002266183 -0.001607801 -0.000185744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000984340 -0.001564121 0.000644310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001645901 0.001451558 0.002477962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000375066 -0.000194191 0.000221578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000136102 -0.000389325 0.000856620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002904493 -0.000760881 0.000495274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002663263 -0.002230553 0.004170910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004283278 -0.004312893 -0.000346800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000428292 0.001581005 0.000683017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000417302 -0.000956869 -0.000580843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001644302 0.006619474 0.000168773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002577511 -0.001729424 -0.005523884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004976157 -0.003687434 0.001510780</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062238330</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010432484</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">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">-443.257941573728</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.258077313326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135739598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.258057126844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020186482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.258079305247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022178404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.258374621722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000295316475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.258374968205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000346483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.258374967952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.258374999753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.258375002866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.258375003221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.258375003268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.258375003264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-443.258375003</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.409542144089e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.132503693781e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.978267665226e+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=37451710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70860 IEndB=       70860 NGot=   939524096 MDV=   903196367</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   903196367 LenY=   903179026</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=   8515 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">
                  <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="130">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="130">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.409542144089D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT729.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T22:41:59.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O N C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.244941 -0.360572 -0.052402 -0.437639 -0.379679 -0.437491 -0.476991 -0.359984 0.135082 -0.706730 0.206745 0.217777 0.210073 0.216219 0.193480 0.219571 0.219668 0.236559 0.243777 0.308095 0.197732 0.196992 0.213858 0.218509 0.222293</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                               size="130">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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="130">1.13252 0.85921 0.97114 0.85814 1.20648 1.05949 1.11201 0.42152 0.25389 0.40902 1.15919 0.83114 0.82468 0.71567 1.00716 0.97532 1.12277 0.18611 0.15291 0.39043 1.17440 0.81412 0.73119 0.58242 0.86558 0.78349 0.92576 0.03304 0.00243 0.14454 1.17428 0.81422 0.72242 0.64645 0.89201 0.88392 0.88935 0.11895 0.14981 0.12790 1.17432 0.81420 0.72679 0.60973 0.86755 0.89190 0.89358 0.08006 0.14449 0.16218 1.17427 0.81429 0.72160 0.62894 0.89043 0.88738 0.88503 0.15707 0.14419 0.13154 1.17425 0.81423 0.72784 0.62237 0.89724 0.86631 0.92021 0.16494 0.06266 0.22215 1.17430 0.81429 0.72316 0.61240 0.86569 0.89260 0.89558 0.07801 0.15591 0.15213 1.17459 0.81419 0.79377 0.24864 0.82121 0.88487 0.75992 0.11752 0.07701 0.17202 1.17426 0.81436 0.72469 0.68829 0.88149 0.91861 0.90048 0.16444 0.22750 0.19951 0.51715 0.26303 0.51367 0.26898 0.51346 0.28006 0.51320 0.27651 0.51276 0.29891 0.51419 0.26553 0.51455 0.27078 0.50790 0.25767 0.50913 0.24253 0.49357 0.19304 0.51367 0.29386 0.51423 0.27827 0.51070 0.27983 0.51058 0.27445 0.51103 0.26850</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O N C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.283423 -0.365378 -0.056969 -0.419319 -0.364801 -0.434742 -0.472202 -0.364059 0.136259 -0.693630 0.219824 0.217353 0.206479 0.210284 0.188336 0.220279 0.214671 0.234427 0.248339 0.313390 0.192472 0.207500 0.209470 0.214968 0.220472</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">-1.07826108e+00 1.54523772e+00 1.29815257e-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">-2.7407 3.9276 0.3300</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8006</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.3210 -69.3631 -60.3119</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.3041 -1.8340 -0.3148</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.3223 -4.3644 4.6867 10.3041 -1.8340 -0.3148</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.5692 14.8136 1.7030 -18.8885 19.8818 -0.1457 5.7750 -4.3998 2.6204 1.4559</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1739.6241 -624.0032 -221.5777 41.8121 -26.3235 38.8853 11.9550 -19.8936 16.5274 -424.9732 -323.5351 -134.2136 8.8383 -8.8706 -4.0379</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">-443.258375</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.066E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.622E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.2396529,-3.2448145,3.4844674,7.6608386,-1.3635698,-0.2340324</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H15N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0782611 1.5452377 0.1298153</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.11091476"
                        y3="-2.13018115"
                        z3="0.09953038">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000008682 -0.000013905 0.000053441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000014726 0.000010272 -0.000177467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000036356 0.000115180 0.000039990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012535 0.000006701 0.000032593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000026122 0.000049301 -0.000017357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000070649 0.000062299 -0.000023398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000064141 0.000165436 0.000068633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000023205 0.000007022 0.000013267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000084420 -0.000146495 -0.000042023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000026456 -0.000038886 -0.000023577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000014120 0.000012917 0.000014777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000010073 -0.000043447 0.000008129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005658 -0.000020193 0.000026498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000025109 -0.000008842 0.000021194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000020388 -0.000034018 0.000026920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000023441 -0.000030585 0.000034467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000010812 0.000012924 0.000042351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000914 -0.000007567 0.000002093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000013114 -0.000018627 -0.000030486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010332 -0.000072935 0.000003864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000026764 0.000010456 -0.000028656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003794 -0.000054224 -0.000006452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001168 0.000008331 -0.000006516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002026 0.000024338 -0.000010471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003147 0.000004546 -0.000021813</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.42527196"
                        y3="-0.67394543"
                        z3="0.72401975"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.31497781"
                        y3="0.61303132"
                        z3="0.77216031"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.64657158"
                        y3="1.77934664"
                        z3="0.43908644"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.56666732"
                        y3="0.59366622"
                        z3="-0.14955652"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.50574512"
                        y3="1.46219229"
                        z3="-0.80365936"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.38527798"
                        y3="0.22389616"
                        z3="-0.52880106"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.58739817"
                        y3="-0.51542581"
                        z3="0.19383796"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.63612157"
                        y3="-0.95141865"
                        z3="0.10470576"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.85896839"
                        y3="-0.43790295"
                        z3="-0.67849418"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.67649522"
                        y3="0.74208584"
                        z3="1.81461555"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.31564572"
                        y3="1.96441637"
                        z3="1.30237269"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.05017155"
                        y3="2.69724339"
                        z3="0.28339176"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.24811876"
                        y3="0.48523966"
                        z3="-1.20524372"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.0661069"
                        y3="1.58080522"
                        z3="-0.06215511"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.14333012"
                        y3="2.32802684"
                        z3="-1.06154744"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.85399421"
                        y3="1.27623216"
                        z3="-1.67878418"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.20839442"
                        y3="0.48672212"
                        z3="0.16554782"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.86582553"
                        y3="-0.15767135"
                        z3="-1.44625839"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.02604882"
                        y3="-1.49522798"
                        z3="1.13785604"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.86853432"
                        y3="-0.43737263"
                        z3="1.26497769"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.11720806"
                        y3="-1.50988174"
                        z3="0.05830501"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.37345561"
                        y3="0.5325943"
                        z3="-0.54668477"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.60932819"
                        y3="-0.5430715"
                        z3="-1.75085612"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.57495496"
                        y3="-1.23860036"
                        z3="-0.41856733"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">126.0917</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H15NO/c1-2-4-7-5-3-6-8(10)9-7/h7,9H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,5,4,7,3,9,2,1/CRV:8.3,10.1/rA:25O1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s6;s5;s1s2s7;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s10;s10;s10;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000277954</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H15NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.11091"
                        y3="-2.13018"
                        z3="0.09953"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.42527"
                        y3="-0.67395"
                        z3="0.72402"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.31498"
                        y3="0.61303"
                        z3="0.77216"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.64657"
                        y3="1.77935"
                        z3="0.43909"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.56667"
                        y3="0.59367"
                        z3="-0.14956"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.50575"
                        y3="1.46219"
                        z3="-0.80366"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.38528"
                        y3="0.2239"
                        z3="-0.5288"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5874"
                        y3="-0.51543"
                        z3="0.19384"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.63612"
                        y3="-0.95142"
                        z3="0.10471"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.85897"
                        y3="-0.4379"
                        z3="-0.67849"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.6765"
                        y3="0.74209"
                        z3="1.81462"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.31565"
                        y3="1.96442"
                        z3="1.30237"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.05017"
                        y3="2.69724"
                        z3="0.28339"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.24812"
                        y3="0.48524"
                        z3="-1.20524"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.06611"
                        y3="1.58081"
                        z3="-0.06216"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.14333"
                        y3="2.32803"
                        z3="-1.06155"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.85399"
                        y3="1.27623"
                        z3="-1.67878"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.20839"
                        y3="0.48672"
                        z3="0.16555"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.86583"
                        y3="-0.15767"
                        z3="-1.44626"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.02605"
                        y3="-1.49523"
                        z3="1.13786"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.86853"
                        y3="-0.43737"
                        z3="1.26498"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.11721"
                        y3="-1.50988"
                        z3="0.05831"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.37346"
                        y3="0.53259"
                        z3="-0.54669"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.60933"
                        y3="-0.54307"
                        z3="-1.75086"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.57496"
                        y3="-1.2386"
                        z3="-0.41857"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
               </bondArray>
               <formula concise="C8H15NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">126.0917</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/C8H15NO/c1-2-4-7-5-3-6-8(10)9-7/h7,9H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,5,4,7,3,9,2,1/CRV:8.3,10.1/rA:25O1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s6;s5;s1s2s7;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s10;s10;s10;/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-4995.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=000277954-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">000277954</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 14 12 12 12 12 12 12 12 12 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="25">15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 2 0 0 0 0 0 0 0 0 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="25">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">0.000255 0.000087 0.027262 0.009995</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">-6.670940e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">550.4643539453</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">39</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.110915"
                                 y3="-2.130181"
                                 z3="0.09953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.425272"
                                 y3="-0.673945"
                                 z3="0.72402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.314978"
                                 y3="0.613031"
                                 z3="0.77216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.646572"
                                 y3="1.779347"
                                 z3="0.439086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.566667"
                                 y3="0.593666"
                                 z3="-0.149557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.505745"
                                 y3="1.462192"
                                 z3="-0.803659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.385278"
                                 y3="0.223896"
                                 z3="-0.528801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.587398"
                                 y3="-0.515426"
                                 z3="0.193838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.636122"
                                 y3="-0.951419"
                                 z3="0.104706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.858968"
                                 y3="-0.437903"
                                 z3="-0.678494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.676495"
                                 y3="0.742086"
                                 z3="1.814616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.315646"
                                 y3="1.964416"
                                 z3="1.302373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.050172"
                                 y3="2.697243"
                                 z3="0.283392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.248119"
                                 y3="0.48524"
                                 z3="-1.205244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.066107"
                                 y3="1.580805"
                                 z3="-0.062155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.14333"
                                 y3="2.328027"
                                 z3="-1.061547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.853994"
                                 y3="1.276232"
                                 z3="-1.678784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.208394"
                                 y3="0.486722"
                                 z3="0.165548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.865826"
                                 y3="-0.157671"
                                 z3="-1.446258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.026049"
                                 y3="-1.495228"
                                 z3="1.137856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.868534"
                                 y3="-0.437373"
                                 z3="1.264978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.117208"
                                 y3="-1.509882"
                                 z3="0.058305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.373456"
                                 y3="0.532594"
                                 z3="-0.546685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.609328"
                                 y3="-0.543072"
                                 z3="-1.750856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.574955"
                                 y3="-1.2386"
                                 z3="-0.418567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">126.0917</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO/c1-2-4-7-5-3-6-8(10)9-7/h7,9H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,5,4,7,3,9,2,1/CRV:8.3,10.1/rA:25O1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s6;s5;s1s2s7;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.313440 0.000000 3.723251 1.485461 0.000000 4.188557 2.479678 1.547840 0.000000 4.583230 2.517498 1.554562 2.578908 0.000000 3.753282 2.839772 2.553294 1.543755 3.259126 0.000000 2.451888 2.493452 3.022467 2.525734 3.987283 1.543536 0.000000 4.968951 3.063071 2.602261 3.972995 1.545929 4.654008 5.079007 0.000000 1.270801 1.388056 2.588395 2.923714 3.565080 2.582178 1.530990 4.246900 0.000000 6.253689 4.514142 3.970985 5.144422 2.568765 5.692642 6.281003 1.543976 5.574326 0.000000 4.354434 2.099627 1.110884 2.172211 2.161576 3.483689 3.890318 2.803535 3.337656 4.211426 0.000000 4.341084 2.843977 2.183186 1.107779 3.506392 2.173416 2.743487 4.755231 3.168470 6.039172 2.392720 0.000000 5.252094 3.420491 2.171674 1.105652 2.688243 2.196753 3.497116 4.157648 3.982449 5.102523 2.587534 1.782353 0.000000 4.452636 2.804640 2.190253 2.822833 1.108018 2.949487 3.705057 2.180007 3.478334 2.818899 3.084198 3.879303 2.965561 0.000000 5.589729 3.450933 2.167746 2.765735 1.109740 3.649935 4.676942 2.175192 4.488485 2.769369 2.481278 3.666790 2.417535 1.782139 0.000000 4.607035 3.892532 3.513826 2.189345 4.195690 1.105754 2.183970 5.660477 3.517410 6.620021 4.328849 2.530887 2.515252 3.862440 4.390499 0.000000 4.043006 3.124173 2.795256 2.186669 2.943473 1.106889 2.185109 4.308124 2.958883 5.113790 3.851175 3.094191 2.552555 2.295384 3.351603 1.774723 0.000000 2.838485 3.066726 3.577441 2.882470 4.786641 2.188588 1.108476 5.881862 2.131664 7.177391 4.228120 2.656774 3.856768 4.662572 5.391589 2.455713 3.093232 0.000000 2.617279 3.306501 3.953843 3.497377 4.678989 2.210590 1.103742 5.705748 2.132533 6.774278 4.898051 3.802799 4.366936 4.170847 5.409436 2.617002 2.481454 1.769326 0.000000 2.459248 1.024430 2.159159 3.415193 2.897312 3.855153 3.398181 2.900291 2.031241 4.371308 2.426244 3.714344 4.279338 3.302397 3.881217 4.915370 4.048324 3.916009 4.102395 0.000000 5.386908 3.346305 2.804793 4.236970 2.181469 5.198262 5.590837 1.110167 4.680000 2.181294 2.549169 4.824661 4.394107 3.094989 2.545233 6.178911 5.045730 6.244338 6.349167 3.035612 0.000000 4.273581 2.757929 2.874784 4.313062 2.184311 4.764661 4.860356 1.108328 3.794933 2.173877 3.198694 5.040133 4.737943 2.516423 3.093456 5.842585 4.428087 5.688582 5.377993 2.353421 1.780681 0.000000 7.039533 5.108641 4.268145 5.265626 2.835402 5.957784 6.765804 2.199255 6.224278 1.106316 4.391714 6.151017 4.994319 3.194319 2.580189 6.779171 5.400081 7.615368 7.327544 5.084259 2.547106 3.102962 0.000000 6.218040 4.734991 4.307543 5.319978 2.833513 5.575145 6.165789 2.197030 5.578943 1.106047 4.792257 6.313879 5.294313 2.632570 3.121553 6.466176 4.820405 7.156425 6.493761 4.700122 3.107282 2.536574 1.786331 0.000000 6.764924 5.160098 4.795182 6.091627 3.532614 6.664644 7.113079 2.201909 6.239693 1.105131 4.910012 6.922436 6.113543 3.828619 3.790830 7.633453 6.114410 7.993650 7.588793 4.814650 2.527481 2.518238 1.787217 1.786390 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H15NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.141283"
                                 y3="2.171716"
                                 z3="-0.131767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.484799"
                                 y3="0.760012"
                                 z3="0.652552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.239558"
                                 y3="-0.524825"
                                 z3="0.82889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.72874"
                                 y3="-1.706589"
                                 z3="0.580609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.508883"
                                 y3="-0.599185"
                                 z3="-0.065507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.560152"
                                 y3="-1.492143"
                                 z3="-0.702336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.430529"
                                 y3="-0.225892"
                                 z3="-0.555517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.535491"
                                 y3="0.525917"
                                 z3="0.199291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.680247"
                                 y3="0.993454"
                                 z3="-0.013112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.82263"
                                 y3="0.359223"
                                 z3="-0.63698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.579452"
                                 y3="-0.564768"
                                 z3="1.885744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.416376"
                                 y3="-1.808117"
                                 z3="1.443177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.140037"
                                 y3="-2.64042"
                                 z3="0.518507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.211965"
                                 y3="-0.581378"
                                 z3="-1.132853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.995179"
                                 y3="-1.579557"
                                 z3="0.11864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.202561"
                                 y3="-2.371128"
                                 z3="-0.895695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.889597"
                                 y3="-1.390605"
                                 z3="-1.577122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.269812"
                                 y3="-0.418298"
                                 z3="0.142553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.888928"
                                 y3="0.077768"
                                 z3="-1.512548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.032119"
                                 y3="1.610217"
                                 z3="1.001391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.795058"
                                 y3="0.540092"
                                 z3="1.278594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.079447"
                                 y3="1.509038"
                                 z3="-0.032844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.323307"
                                 y3="-0.600795"
                                 z3="-0.409772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.594886"
                                 y3="0.371642"
                                 z3="-1.719255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.542634"
                                 y3="1.172744"
                                 z3="-0.434266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">126.0917</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15NO/c1-2-4-7-5-3-6-8(10)9-7/h7,9H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,5,4,7,3,9,2,1/CRV:8.3,10.1/rA:25O1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s6;s5;s1s2s7;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0205373 0.7807003 0.6376215</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= 4095 NPrTT= 20355 LenC2= 3931 LenP2D= 13873.</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= 130 RedAO= T EigKep= 2.24D-03 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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= 128 128 128 128 128 MxSgAt= 25 MxSgA2= 25.</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">-442.973594953378</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-442.926429158421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.047165794957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.136835152322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.210405993900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.065058792971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.071776359350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.230000440810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164941647838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.257609300087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027608859278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.257984516347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000375216259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.258047622813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063106467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.258049617728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001994915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.258405384917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000355767189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.258405710736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000325819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.258405666037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000044699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.258405739162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.258405746700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.258405747355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.258405747376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-443.258405747387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-443.258405747</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.409541128592e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.132503702961e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.978268304087e+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=37451930.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       71080 IEndB=       71080 NGot=   939524096 MDV=   903196147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   903196147 LenY=   903178806</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=   8515 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 939523712 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=37388149.</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= 8515 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 4.55D-15 1.28D-09 XBig12= 1.04D+02 5.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 4.55D-15 1.28D-09 XBig12= 2.55D+01 1.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 4.55D-15 1.28D-09 XBig12= 4.93D-02 2.59D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 4.55D-15 1.28D-09 XBig12= 1.56D-05 4.27D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 4 Test12= 4.55D-15 1.28D-09 XBig12= 5.18D-10 2.86D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.55D-15 1.28D-09 XBig12= 1.95D-14 1.90D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 334 with 78 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 93.32 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">109.183 -3.361 94.111 5.586 -1.145 76.667</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">158.157 -19.173 161.791 15.302 -7.282 129.354</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">PT797.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T22:45:36.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-18.71598 -14.01597 -9.98925 -9.94918 -9.90675 -9.90467 -9.90169 -9.90100 -9.90043 -9.88839 -0.93017 -0.83879 -0.73174 -0.72089 -0.67910 -0.62227 -0.57950 -0.55752 -0.53373 -0.49550 -0.45107 -0.43205 -0.40519 -0.39739 -0.39490 -0.38224 -0.37566 -0.35793 -0.34566 -0.33580 -0.32265 -0.30775 -0.30062 -0.29578 -0.29218 -0.28834 -0.28208 -0.20360 -0.18682</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.01108 0.05893 0.07743 0.08834 0.09117 0.10594 0.11343 0.11712 0.12534 0.13450 0.13711 0.14842 0.16015 0.16259 0.17491 0.17992 0.18820 0.19249 0.19679 0.20159 0.21607 0.21958 0.22999 0.23716 0.24945 0.26594 0.27397 0.28391 0.29418 0.29543 0.30512 0.32430 0.33314 0.34502 0.35022 0.38102 0.38872 0.40360 0.40711 0.42452 0.43370 0.45334 0.45586 0.47248 0.48526 0.50450 0.52825 0.53559 0.58266 0.61314 0.67518 0.71849 0.73081 0.78983 0.80351 0.84929 0.86117 0.87538 0.88365 0.91129 0.92939 0.96886 0.98823 1.00719 1.02425 1.04948 1.07489 1.07658 1.09869 1.12644 1.12816 1.15343 1.17467 1.19772 1.23726 1.26210 1.33426 1.37839 1.39682 1.47362 1.70994 22.40379 22.48604 22.55344 22.59749 22.63202 22.65197 22.65832 22.66615 31.49178 41.57884</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O N C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.283455 -0.365407 -0.057107 -0.419360 -0.364751 -0.434882 -0.472158 -0.363934 0.136351 -0.693691 0.219862 0.217367 0.206515 0.210265 0.188352 0.220316 0.214720 0.234420 0.248337 0.313389 0.192449 0.207466 0.209477 0.214983 0.220477</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.283455 -0.052018 0.162755 0.004522 0.033867 0.000153 0.010599 0.035981 0.136351 -0.048754</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">1.05775225e+00 -1.53817759e+00 2.87234119e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.09182727e+02 -3.36102937e+00 9.41110007e+01 5.58621231e+00 -1.14462788e+00 7.66668961e+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">-13.1885 0.0000 0.0006 0.0008 17.8398 22.4242 52.6571 73.2242 89.3279</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="69">52.0446 73.1825 89.1010 116.7848 154.8401 228.8185 265.0924 302.5694 362.0106 408.9467 463.0993 477.8388 487.5143 545.5571 664.1176 686.2332 735.5948 757.3610 827.4902 865.9450 878.2143 896.7761 924.6242 960.0785 996.0936 1043.4979 1053.2684 1089.5954 1098.6610 1108.1310 1142.6887 1169.6780 1181.0133 1233.3162 1257.6818 1264.2988 1290.9844 1306.4384 1321.5739 1329.9188 1336.4622 1349.0459 1354.0179 1382.2356 1388.0544 1422.0683 1450.5051 1454.8867 1466.5578 1474.0467 1477.1188 1482.1839 1485.4014 1617.9075 2955.8202 2960.9487 2969.6619 2974.8249 2989.5545 2991.8867 2993.2440 3007.9923 3038.0313 3048.1970 3054.3318 3071.4247 3071.9898 3075.8796 3511.3460</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">2.6622 1.9009 3.4546 2.8522 2.7197 1.1119 2.2541 3.2953 2.4484 3.5433 3.0389 2.1491 3.7385 2.8942 2.0058 1.4348 2.0641 1.4735 1.8019 1.8308 1.8999 1.6281 1.9795 2.6101 1.9932 1.6557 2.4736 1.4968 2.2995 1.5944 1.4780 2.2741 1.5693 1.3502 1.2352 1.2843 1.1517 1.6249 1.3471 1.6337 1.3586 1.5001 1.5398 1.7162 1.2106 1.9688 1.1595 1.0936 1.0873 1.0570 1.0425 1.0883 1.0795 5.4136 1.0821 1.0593 1.0609 1.0362 1.0639 1.0661 1.0636 1.0977 1.1026 1.0983 1.1013 1.1003 1.0974 1.0995 1.0754</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0042 0.0060 0.0162 0.0229 0.0384 0.0343 0.0933 0.1777 0.1890 0.3491 0.3840 0.2891 0.5235 0.5075 0.5212 0.3981 0.6580 0.4980 0.7270 0.8089 0.8634 0.7714 0.9971 1.4175 1.1652 1.0622 1.6168 1.0470 1.6353 1.1536 1.1370 1.8331 1.2897 1.2101 1.1511 1.2096 1.1309 1.6340 1.3862 1.7025 1.4298 1.6085 1.6633 1.9319 1.3742 2.3458 1.4373 1.3638 1.3778 1.3532 1.3402 1.4086 1.4034 8.3491 5.5702 5.4716 5.5122 5.4028 5.6020 5.6228 5.6144 5.8517 5.9959 6.0126 6.0535 6.1159 6.1020 6.1287 7.8120</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.8860 0.4840 1.5737 0.1208 0.3897 0.0009 0.5666 0.8685 1.4441 7.1318 2.8044 6.3526 8.7958 16.0231 5.7986 104.7246 16.0748 5.2689 6.6321 3.0277 1.8896 6.3956 6.5598 13.6623 4.5834 2.4950 2.4719 8.8991 6.1169 2.3681 15.9812 22.7113 4.9249 1.8489 0.2488 4.2289 7.4944 22.6450 2.0069 79.5719 10.6206 2.1205 4.9843 38.6216 10.4685 51.8584 1.9956 1.2349 14.3890 4.0305 12.4395 11.5128 15.4536 357.4970 23.5531 14.3058 46.6445 41.3253 43.0202 13.7640 27.6361 3.5147 42.5385 43.0588 52.3243 52.7159 47.7010 47.2113 9.5001</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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</module>
