<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220416</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.53493"
                        y3="-1.28698"
                        z3="-1.14572"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.28481"
                        y3="1.58865"
                        z3="0.54078"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.26553"
                        y3="-0.48889"
                        z3="-0.75018"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.50141"
                        y3="0.57636"
                        z3="-0.00818"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.25035"
                        y3="-0.03749"
                        z3="-0.24106"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.14005"
                        y3="0.63654"
                        z3="0.10656"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.2114"
                        y3="-0.30736"
                        z3="-0.4881"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.1086"
                        y3="-1.3498"
                        z3="0.18408"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.7973"
                        y3="1.23192"
                        z3="-0.46594"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.06952"
                        y3="-1.08887"
                        z3="0.19123"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.1605"
                        y3="1.45102"
                        z3="-0.24683"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.43026"
                        y3="-0.86386"
                        z3="0.4187"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.97554"
                        y3="0.40554"
                        z3="0.20026"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.89071"
                        y3="-0.03502"
                        z3="-1.54548"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.53774"
                        y3="-1.15019"
                        z3="-1.30052"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.6811"
                        y3="1.43653"
                        z3="0.68514"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.92308"
                        y3="-0.79309"
                        z3="0.65645"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.49314"
                        y3="-1.79197"
                        z3="0.9797"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.56003"
                        y3="-2.18599"
                        z3="-0.36702"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.16381"
                        y3="2.04439"
                        z3="-0.8204"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.64056"
                        y3="-2.08117"
                        z3="0.33837"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.5878"
                        y3="2.43547"
                        z3="-0.42607"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.06573"
                        y3="-1.6791"
                        z3="0.75916"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.03605"
                        y3="0.57909"
                        z3="0.37406"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.87753"
                        y3="2.26811"
                        z3="1.16089"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.28096"
                        y3="1.47833"
                        z3="0.61382"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <formula concise="C11H13NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13NO/c1-2-10(12)8-11(13)9-6-4-3-5-7-9/h3-8H,2,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,3,13,11,12,9,10,6,5,4,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26O1NCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s4;s1s5s6;s3;s5;s5;s9;s10;s11s12;s3;s3;s6;s8;s8;s8;s9;s10;s11;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30373.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=000220416.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000220416</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 2 3 3 3 3 4 5 5 5 6 6 8 8 8 9 9 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">7 4 25 26 4 8 14 15 6 7 9 10 7 16 17 18 19 11 20 12 21 13 22 13 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2234 1.3928 1.006 1.0049 1.5064 1.5247 1.1088 1.1269 1.3675 1.5068 1.4004 1.4012 1.4515 1.0887 1.0938 1.0988 1.0985 1.398 1.0895 1.3978 1.091 1.399 1.088 1.3987 1.0883 1.0886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">4 4 25 4 4 4 8 8 14 2 2 3 7 7 9 4 4 7 1 1 5 3 3 3 17 17 18 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">25 26 26 8 14 15 14 15 15 3 6 6 9 10 10 7 16 16 5 6 6 17 18 19 18 19 19 11 20 20 12 21 21 13 22 22 13 23 23 12 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">120.4059 120.4267 115.5097 112.2062 110.4783 109.1439 111.0306 108.9662 104.7194 115.0116 119.6628 125.269 120.9911 118.9027 120.0904 125.0226 119.7729 115.2036 119.2129 124.8703 115.9121 112.8899 111.1727 110.4646 108.0112 107.3422 106.6863 119.8517 120.0735 120.0719 119.9027 119.6174 120.4771 120.0701 119.93 119.9998 120.0109 119.9175 120.0702 120.0662 119.9634 119.9699</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">25 25 26 26 8 8 14 14 15 15 4 4 4 14 14 14 15 15 15 2 2 3 3 9 9 10 10 7 7 10 10 7 7 9 9 4 4 16 16 5 5 20 20 5 5 21 21 9 9 22 22 10 10 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">3 6 3 6 2 6 2 6 2 6 17 18 19 17 18 19 17 18 19 7 16 7 16 1 6 1 6 11 20 11 20 12 21 12 21 1 5 1 5 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-171.3031 11.2895 -13.8211 168.7714 68.908 -113.8514 -55.5786 121.662 -170.2078 7.0328 -66.3661 55.1987 173.441 57.8141 179.3789 -62.3788 172.6473 -65.788 52.4544 176.0808 -4.2797 -1.0414 178.5981 -131.0614 49.6918 47.4941 -131.7527 179.1022 -0.2874 0.5637 -178.8259 -179.5993 -0.1996 -1.0304 178.3692 1.3728 -179.4286 -178.2814 0.9172 0.2077 -179.6842 179.5972 -0.2946 0.7252 -179.6992 -178.6692 0.9064 -0.5126 179.7598 179.3791 -0.3485 0.0447 179.7723 -179.5302 0.1974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">133</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5460 NPrTT= 27807 LenC2= 5027 LenP2D= 17125.</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= 156 RedAO= T EigKep= 9.82D-04 NBF= 156</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 133</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="72">0.00282 0.00379 0.00541 0.01324 0.01477 0.01637 0.01663 0.01780 0.02023 0.02087 0.02101 0.02105 0.02107 0.02109 0.02110 0.02115 0.02145 0.02927 0.04488 0.04720 0.05542 0.05578 0.05826 0.09172 0.12771 0.15630 0.15712 0.15949 0.15982 0.15999 0.16000 0.16000 0.16003 0.16019 0.16116 0.16185 0.21387 0.22000 0.22011 0.22249 0.23589 0.24742 0.25002 0.25082 0.29744 0.30674 0.31396 0.31733 0.32580 0.33155 0.33828 0.33867 0.34415 0.34708 0.34864 0.34985 0.35015 0.35049 0.35675 0.39375 0.41405 0.41671 0.43962 0.45710 0.45838 0.46423 0.46675 0.46914 0.48257 0.52146 0.58737 0.78821</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.36054026D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00081242 0.00000041</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000096 0.00000094</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="123">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="123">2.43375 2.61566 1.92486 1.92251 2.87053 2.93434 2.09649 2.08139 2.63421 2.86765 2.68560 2.68466 2.75351 2.07256 2.08947 2.08275 2.08766 2.66933 2.06947 2.66329 2.06928 2.67228 2.07119 2.67537 2.07091 2.07120 2.11757 2.10225 2.06334 1.95135 1.90649 1.89885 1.92113 1.88289 1.90234 2.00015 2.09886 2.18399 2.16508 2.04829 2.06960 2.18606 2.04443 2.05263 2.06235 2.15670 2.06409 1.95098 1.90986 1.92017 1.90416 1.89096 1.88647 2.10532 2.10359 2.07393 2.10995 2.05178 2.12143 2.09828 2.09108 2.09381 2.09579 2.09335 2.09404 2.08735 2.09679 2.09902 -3.09765 0.02421 0.05093 -3.11040 1.63982 -1.48093 -0.49086 2.67157 -2.56563 0.59680 -0.98613 1.12521 -3.08782 1.13614 -3.03571 -0.96555 -3.07328 -0.96194 1.10822 -3.12503 0.00402 -0.00537 3.12368 -2.88709 0.26468 0.23173 -2.89968 3.12502 0.01218 0.00645 -3.10639 -3.13256 0.00164 -0.01244 3.12175 0.10547 -3.04689 -3.02353 0.10730 0.00431 -3.13148 3.11763 -0.01815 0.00765 -3.13519 -3.12624 0.01410 -0.00924 3.13852 3.12654 -0.00889 0.00331 3.13873 -3.13703 -0.00161</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="123">0.00008 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00005 -0.00003 0.00003 -0.00003 0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00010 0.00008 0.00002 0.00009 -0.00003 -0.00006 0.00005 0.00003 -0.00008 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00002 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="123">0.00009 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00005 0.00003 -0.00002 -0.00006 -0.00001 0.00003 -0.00012 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00006 -0.00001 0.00009 -0.00015 0.00006 -0.00011 0.00011 0.00007 0.00003 -0.00010 -0.00001 0.00004 -0.00003 0.00012 -0.00005 -0.00007 0.00000 -0.00009 0.00006 0.00011 0.00006 0.00003 -0.00016 0.00001 -0.00006 0.00002 -0.00002 0.00000 0.00002 -0.00009 0.00008 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00056 -0.00033 -0.00015 0.00009 -0.00071 -0.00096 -0.00084 -0.00110 -0.00094 -0.00119 -0.00030 -0.00039 -0.00041 -0.00015 -0.00024 -0.00026 -0.00004 -0.00013 -0.00016 0.00019 -0.00018 0.00045 0.00008 -0.00095 0.00011 -0.00090 0.00017 0.00013 0.00014 0.00008 0.00009 -0.00008 -0.00001 -0.00003 0.00004 0.00089 -0.00024 0.00126 0.00014 -0.00005 -0.00007 -0.00006 -0.00008 -0.00004 0.00001 -0.00011 -0.00006 -0.00003 0.00001 -0.00001 0.00003 0.00007 0.00004 0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="123">0.00006 -0.00003 0.00003 0.00002 -0.00005 -0.00006 -0.00002 0.00001 -0.00002 -0.00009 -0.00001 -0.00001 0.00001 0.00006 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00005 -0.00007 0.00009 0.00000 -0.00003 0.00011 -0.00009 -0.00010 0.00004 -0.00006 0.00001 -0.00025 0.00019 0.00007 0.00022 -0.00003 -0.00018 0.00007 0.00007 -0.00014 0.00012 0.00000 0.00006 -0.00002 -0.00004 -0.00013 -0.00002 -0.00009 0.00011 -0.00006 0.00004 0.00003 -0.00003 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00024 -0.00002 -0.00101 -0.00127 0.00021 0.00049 0.00001 0.00028 0.00014 0.00041 -0.00038 -0.00032 -0.00045 -0.00024 -0.00018 -0.00031 -0.00034 -0.00028 -0.00041 -0.00044 -0.00024 -0.00073 -0.00052 0.00056 0.00069 0.00100 0.00113 0.00020 0.00016 -0.00025 -0.00029 -0.00012 -0.00019 0.00029 0.00022 0.00007 -0.00007 -0.00014 -0.00027 0.00005 -0.00003 0.00009 0.00000 -0.00013 -0.00021 -0.00006 -0.00013 0.00011 -0.00007 0.00020 0.00002 -0.00007 0.00011 0.00001 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="123">0.00015 -0.00002 0.00001 0.00001 -0.00007 -0.00009 -0.00007 0.00004 -0.00004 -0.00016 -0.00002 0.00003 -0.00011 0.00010 0.00000 0.00005 -0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00009 -0.00013 0.00008 0.00009 -0.00018 0.00018 -0.00019 0.00001 0.00012 -0.00003 -0.00009 -0.00026 0.00023 0.00003 0.00033 -0.00008 -0.00025 0.00008 -0.00002 -0.00007 0.00023 0.00006 0.00008 -0.00018 -0.00002 -0.00019 0.00000 -0.00011 0.00011 -0.00004 -0.00006 0.00010 -0.00002 0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00033 -0.00034 -0.00116 -0.00117 -0.00049 -0.00047 -0.00083 -0.00082 -0.00080 -0.00078 -0.00068 -0.00072 -0.00087 -0.00038 -0.00042 -0.00057 -0.00038 -0.00042 -0.00057 -0.00026 -0.00042 -0.00027 -0.00044 -0.00039 0.00080 0.00011 0.00129 0.00033 0.00030 -0.00017 -0.00020 -0.00021 -0.00021 0.00026 0.00026 0.00095 -0.00030 0.00112 -0.00014 0.00001 -0.00010 0.00003 -0.00008 -0.00017 -0.00020 -0.00017 -0.00020 0.00008 -0.00007 0.00019 0.00004 0.00000 0.00015 0.00003 0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="123">2.43390 2.61564 1.92487 1.92252 2.87047 2.93425 2.09642 2.08143 2.63416 2.86749 2.68558 2.68469 2.75340 2.07266 2.08947 2.08280 2.08765 2.66931 2.06949 2.66326 2.06930 2.67228 2.07118 2.67536 2.07090 2.07119 2.11762 2.10234 2.06321 1.95143 1.90659 1.89867 1.92131 1.88270 1.90235 2.00026 2.09884 2.18390 2.16482 2.04852 2.06964 2.18640 2.04434 2.05238 2.06242 2.15668 2.06402 1.95121 1.90992 1.92026 1.90399 1.89094 1.88628 2.10532 2.10348 2.07404 2.10990 2.05172 2.12153 2.09826 2.09112 2.09380 2.09581 2.09333 2.09404 2.08737 2.09678 2.09903 -3.09798 0.02387 0.04977 -3.11157 1.63933 -1.48140 -0.49169 2.67075 -2.56643 0.59602 -0.98681 1.12450 -3.08868 1.13575 -3.03612 -0.96612 -3.07366 -0.96235 1.10765 -3.12529 0.00360 -0.00565 3.12324 -2.88748 0.26548 0.23184 -2.89839 3.12535 0.01248 0.00628 -3.10659 -3.13276 0.00143 -0.01219 3.12200 0.10642 -3.04719 -3.02241 0.10716 0.00432 -3.13158 3.11766 -0.01823 0.00748 -3.13539 -3.12641 0.01390 -0.00916 3.13845 3.12672 -0.00885 0.00331 3.13888 -3.13700 -0.00143</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">0.000098 0.000024 0.003759 0.000812</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.076797e-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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 2 3 3 3 3 4 5 5 5 6 6 8 8 8 9 9 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">7 4 25 26 4 8 14 15 6 7 9 10 7 16 17 18 19 11 20 12 21 13 22 13 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2879 1.3841 1.0186 1.0174 1.519 1.5528 1.1094 1.1014 1.394 1.5175 1.4212 1.4207 1.4571 1.0968 1.1057 1.1021 1.1047 1.4126 1.0951 1.4094 1.095 1.4141 1.096 1.4157 1.0959 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">4 4 25 4 4 4 8 8 14 2 2 3 7 7 9 4 4 7 1 1 5 3 3 3 17 17 18 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">25 26 26 8 14 15 14 15 15 3 6 6 9 10 10 7 16 16 5 6 6 17 18 19 18 19 19 11 20 20 12 21 21 13 22 22 13 23 23 12 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">121.328 120.4503 118.2205 111.8041 109.234 108.7959 110.0726 107.8816 108.9958 114.5999 120.256 125.1334 124.0498 117.3583 118.5795 125.2522 117.137 117.6072 118.1638 123.5699 118.2635 111.7827 109.4271 110.0178 109.1006 108.344 108.0869 120.6257 120.5267 118.8276 120.8912 117.5584 121.549 120.2226 119.8098 119.9668 120.0801 119.9403 119.9796 119.5964 120.1375 120.2652</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">25 25 26 26 8 8 14 14 15 15 4 4 4 14 14 14 15 15 15 2 2 3 3 9 9 10 10 7 7 10 10 7 7 9 9 4 4 16 16 5 5 20 20 5 5 21 21 9 9 22 22 10 10 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">3 6 3 6 2 6 2 6 2 6 17 18 19 17 18 19 17 18 19 7 16 7 16 1 6 1 6 11 20 11 20 12 21 12 21 1 5 1 5 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">-177.4823 1.3873 2.9179 -178.2125 93.9549 -84.8511 -28.1242 153.0697 -146.9999 34.1941 -56.501 64.4699 -176.919 65.0958 -173.9332 -55.3221 -176.0859 -55.115 63.4961 -179.0511 0.2303 -0.3079 178.9735 -165.4183 15.1648 13.2773 -166.1396 179.0505 0.6977 0.3698 -177.983 -179.4823 0.0937 -0.713 178.863 6.0431 -174.5739 -173.2353 6.1477 0.2468 -179.4204 178.6272 -1.0399 0.4385 -179.6334 -179.1204 0.8077 -0.5293 179.8239 179.1374 -0.5095 0.1895 179.8359 -179.7386</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="0.534925"
                                 y3="-1.286984"
                                 z3="-1.145723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.284813"
                                 y3="1.588653"
                                 z3="0.540775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.265526"
                                 y3="-0.488893"
                                 z3="-0.750182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.501409"
                                 y3="0.576361"
                                 z3="-0.008177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.250345"
                                 y3="-0.037485"
                                 z3="-0.241062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.140049"
                                 y3="0.636543"
                                 z3="0.106557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.211404"
                                 y3="-0.307362"
                                 z3="-0.488102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.108601"
                                 y3="-1.349804"
                                 z3="0.184083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.797301"
                                 y3="1.231918"
                                 z3="-0.465938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.069518"
                                 y3="-1.088868"
                                 z3="0.191232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.1605"
                                 y3="1.451022"
                                 z3="-0.246828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.430258"
                                 y3="-0.86386"
                                 z3="0.418697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.97554"
                                 y3="0.405544"
                                 z3="0.200263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.890713"
                                 y3="-0.035016"
                                 z3="-1.545478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.537736"
                                 y3="-1.15019"
                                 z3="-1.300524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.6811"
                                 y3="1.436534"
                                 z3="0.685138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.923081"
                                 y3="-0.793089"
                                 z3="0.656449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.493138"
                                 y3="-1.791966"
                                 z3="0.979699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.560029"
                                 y3="-2.185992"
                                 z3="-0.367016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.163814"
                                 y3="2.044394"
                                 z3="-0.820401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.640559"
                                 y3="-2.081167"
                                 z3="0.338371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.587801"
                                 y3="2.435465"
                                 z3="-0.426067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.065734"
                                 y3="-1.679095"
                                 z3="0.759162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.036048"
                                 y3="0.579094"
                                 z3="0.374062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.877529"
                                 y3="2.268115"
                                 z3="1.160894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.280962"
                                 y3="1.478329"
                                 z3="0.613815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO/c1-2-10(12)8-11(13)9-6-4-3-5-7-9/h3-8H,2,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,3,13,11,12,9,10,6,5,4,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26O1NCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s4;s1s5s6;s3;s5;s5;s9;s10;s11s12;s3;s3;s6;s8;s8;s8;s9;s10;s11;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.321510 0.000000 2.872209 2.446046 0.000000 2.938218 1.392769 1.506390 0.000000 2.359417 4.880907 4.566844 3.808766 0.000000 2.373676 2.386435 2.553088 1.367511 2.507815 0.000000 1.223434 3.754904 3.070717 2.501083 1.506842 1.451536 0.000000 3.813593 3.072521 1.524728 2.515977 5.533645 3.572658 4.089824 0.000000 3.499465 5.193131 5.354830 4.372437 1.400398 3.051270 2.530765 6.478232 0.000000 2.934250 5.996679 5.450589 4.868894 1.401188 3.644933 2.504965 6.183631 2.427349 0.000000 4.686241 6.494715 6.731303 5.734039 2.421648 4.391239 3.810494 7.801932 1.397973 2.798782 0.000000 4.283587 7.149958 6.807378 6.118916 2.422849 4.820409 3.793900 7.558147 2.800252 1.397849 2.423710 0.000000 5.002062 7.363995 7.357744 6.482553 2.796020 5.121659 4.302625 8.272536 2.423106 2.422038 1.399001 1.398725 0.000000 3.603962 2.712170 1.108765 2.160380 5.303959 3.278165 3.837907 2.183466 5.926553 6.296913 7.322186 7.625063 8.069674 0.000000 2.013437 3.383750 1.126884 2.156956 4.087803 2.669423 2.604267 2.170604 5.016325 4.843128 6.351887 6.217287 6.862611 1.770357 0.000000 3.284961 2.612145 3.527984 2.129345 2.600203 1.088750 2.153667 4.445503 2.740313 3.766629 3.953057 4.718693 4.793990 4.176449 3.752478 0.000000 4.769452 2.893095 2.195139 2.860352 6.283920 4.081367 4.872969 1.093818 7.108019 7.014296 8.437786 8.357021 8.990566 2.547340 3.105984 4.792332 0.000000 3.677424 3.415353 2.177681 2.751072 5.202797 3.492429 3.889507 1.098775 6.262786 5.662082 7.502815 7.007818 7.824175 3.101848 2.554229 4.291566 1.773974 0.000000 4.197149 4.086344 2.168571 3.463708 6.196160 4.459511 4.738613 1.098502 7.218555 6.742864 8.535156 8.136957 8.938333 2.542332 2.456419 5.410713 1.766201 1.762712 0.000000 3.753615 4.674482 5.103090 4.030966 2.162716 2.854659 2.744522 6.350427 1.089526 3.414825 2.160516 3.889740 3.410775 5.513431 4.912978 2.457610 6.876241 6.296445 7.131907 0.000000 2.750635 6.145554 5.271618 4.933401 2.159779 3.895057 2.694292 5.797546 3.412919 1.091015 3.889606 2.165943 3.413933 6.191170 4.583759 4.229015 6.696394 5.181678 6.241462 4.311646 0.000000 5.601018 6.991759 7.458218 6.380390 3.407845 5.086489 4.686247 8.598555 2.157778 3.886794 1.088044 3.409398 2.159447 7.955157 7.151489 4.522848 9.166816 8.365826 9.367416 2.486795 4.977558 0.000000 4.994837 8.047137 7.579055 6.985933 3.409068 5.734828 4.661677 8.201152 3.888529 2.157728 3.410146 1.088280 2.160144 8.445082 6.937425 5.678473 9.032959 7.562931 8.713725 4.978005 2.494033 4.308456 0.000000 6.068586 8.383539 8.445156 7.547143 3.884597 6.182154 5.391186 9.347799 3.408997 3.408200 2.159501 2.159322 1.088578 9.151439 7.947129 5.789452 10.057180 8.873316 10.013970 4.309065 4.313654 2.486713 2.487816 0.000000 4.842211 1.006030 3.376958 2.090508 4.931594 2.606241 4.057153 3.944494 5.057106 6.056637 6.253568 7.081546 7.166348 3.695322 4.225973 2.396283 3.716143 4.110482 5.000438 4.506444 6.325023 6.659350 7.996922 8.129981 0.000000 4.977522 1.004898 2.600300 2.089792 5.798609 3.291086 4.578670 2.865783 6.178338 6.862774 7.491115 8.061441 8.336169 2.665531 3.689532 3.600811 2.360821 3.383691 3.803572 5.658886 6.914499 7.994679 8.925121 9.363374 1.700789 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0312420 0.3743856 0.3351541</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  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="156">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
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                            delimiter="|"
                            dictRef="x:label"
                            size="156">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="156">1.13241 0.85928 0.96704 0.84898 1.32174 1.06798 1.02680 0.42634 0.26672 0.31840 1.15910 0.83128 0.82236 0.76120 0.98509 1.04167 1.12011 0.19597 0.29746 0.42543 1.17418 0.81423 0.71794 0.67241 0.91765 0.89255 0.89238 0.17104 0.14766 0.14347 1.17455 0.81396 0.77630 0.31592 0.93735 0.81298 0.76298 -0.09059 -0.07546 0.08348 1.17435 0.81384 0.75870 0.42052 0.91555 0.91766 0.78161 -0.09266 -0.20207 0.17810 1.17420 0.81407 0.73603 0.53635 0.90191 0.90086 0.88193 0.03389 0.25337 0.28740 1.17449 0.81375 0.78730 0.33235 0.93601 0.83233 0.75911 0.06795 0.09588 0.13782 1.17422 0.81437 0.72753 0.66869 0.90701 0.90478 0.90688 0.19898 0.19175 0.19621 1.17436 0.81400 0.75273 0.53677 0.92832 0.92008 0.78135 0.09313 0.15652 0.24263 1.17437 0.81399 0.75420 0.54421 0.91778 0.93476 0.76986 0.07010 0.19807 0.22298 1.17438 0.81411 0.75506 0.51012 0.91882 0.92878 0.77414 0.00679 0.13483 0.21991 1.17439 0.81411 0.75569 0.51050 0.92261 0.92347 0.77549 0.04844 0.06884 0.23679 1.17439 0.81413 0.75637 0.51816 0.93624 0.90971 0.77270 0.15111 -0.01033 0.21692 0.50975 0.27067 0.49025 0.20222 0.51796 0.24371 0.51855 0.28725 0.51137 0.25120 0.51283 0.25066 0.51929 0.22859 0.51567 0.22463 0.52004 0.25046 0.51966 0.24923 0.51959 0.24927 0.50174 0.19186 0.50233 0.19104</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7150</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.6923 -72.2758 -81.2800</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.5172 2.2711 -0.9420</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.0570 -2.5265 -11.5306 4.5172 2.2711 -0.9420</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">23.1074 4.9570 27.6375 -5.8278 15.3841 26.0580 7.1811 4.0889 21.2678 16.7043</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3125.8485 -588.5763 -226.7778 151.1474 18.4447 95.6191 -16.2713 22.1902 -19.1204 -631.5973 -656.9511 -139.0379 19.4664 32.3496 43.4221</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.66392"
                                 y3="-1.506287"
                                 z3="-0.599948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.414831"
                                 y3="1.80418"
                                 z3="0.055157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.367012"
                                 y3="-0.502127"
                                 z3="-0.752588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.615829"
                                 y3="0.710744"
                                 z3="-0.230965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.17938"
                                 y3="-0.042859"
                                 z3="-0.083274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.240254"
                                 y3="0.769816"
                                 z3="-0.013178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.302728"
                                 y3="-0.318729"
                                 z3="-0.256586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.734608"
                                 y3="-1.487946"
                                 z3="0.389416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.742304"
                                 y3="1.259596"
                                 z3="-0.003143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.049818"
                                 y3="-1.164155"
                                 z3="-0.02573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.136947"
                                 y3="1.433281"
                                 z3="0.138639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.440878"
                                 y3="-0.993435"
                                 z3="0.122893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.990959"
                                 y3="0.308301"
                                 z3="0.207866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.28572"
                                 y3="-0.165856"
                                 z3="-1.275752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.722998"
                                 y3="-1.037919"
                                 z3="-1.467646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.836512"
                                 y3="1.709087"
                                 z3="0.383848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.326154"
                                 y3="-0.994674"
                                 z3="1.182714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.811784"
                                 y3="-1.898732"
                                 z3="0.830297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.326419"
                                 y3="-2.329409"
                                 z3="-0.013268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.104538"
                                 y3="2.14675"
                                 z3="-0.07727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.600264"
                                 y3="-2.159231"
                                 z3="-0.10812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.557752"
                                 y3="2.444028"
                                 z3="0.18956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.09735"
                                 y3="-1.869578"
                                 z3="0.171523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.0726"
                                 y3="0.444639"
                                 z3="0.32078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.022513"
                                 y3="2.658872"
                                 z3="0.446454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.415102"
                                 y3="1.773843"
                                 z3="-0.127983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO/c1-2-10(12)8-11(13)9-6-4-3-5-7-9/h3-8H,2,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,3,13,11,12,9,10,6,5,4,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26O1NCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s4;s1s5s6;s3;s5;s5;s9;s10;s11s12;s3;s3;s6;s8;s8;s8;s9;s10;s11;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.353833 0.000000 2.887618 2.444134 0.000000 2.976798 1.384150 1.519020 0.000000 2.409633 4.953533 4.618288 3.872124 0.000000 2.420146 2.409016 2.586052 1.393961 2.553426 0.000000 1.287887 3.780093 3.109580 2.531977 1.517493 1.457097 0.000000 3.226190 3.324467 1.552784 2.543772 5.143830 3.388417 3.682687 0.000000 3.714324 5.186136 5.456230 4.398462 1.421159 3.022522 2.595669 6.140004 0.000000 2.794845 6.219320 5.505329 5.032458 1.420661 3.816409 2.510481 5.808336 2.443286 0.000000 4.861396 6.562799 6.844091 5.809743 2.461769 4.429800 3.880349 7.470926 1.412551 2.820557 0.000000 4.199391 7.404861 6.881512 6.301836 2.461802 5.004055 3.822802 7.197442 2.824392 1.409355 2.445726 0.000000 5.060948 7.556897 7.464516 6.633565 2.848342 5.256182 4.364015 7.933716 2.450701 2.447595 1.414110 1.415743 0.000000 3.920574 2.531958 1.109416 2.156048 5.595038 3.427017 4.114158 2.196459 6.323648 6.534386 7.723583 7.895658 8.421957 0.000000 2.282996 3.297740 1.101424 2.144456 4.258542 2.753528 2.800287 2.162073 5.230895 4.987467 6.559416 6.365937 7.049600 1.799839 0.000000 3.366938 2.600924 3.547447 2.130881 2.711335 1.096753 2.192514 4.315091 2.646148 4.093187 3.990561 5.066339 5.029677 4.262244 3.812204 0.000000 4.105069 3.152059 2.215390 2.798598 5.728838 3.750515 4.326251 1.105697 6.581351 6.491693 7.917256 7.839005 8.474812 2.594732 3.097804 4.486213 0.000000 2.610160 3.830935 2.182729 2.823834 4.495361 3.209720 3.158019 1.102145 5.604407 4.990748 6.853328 6.357339 7.178839 3.100128 2.455489 4.137314 1.798565 0.000000 3.799423 4.233466 2.192263 3.495145 5.962133 4.373741 4.504678 1.104742 7.050564 6.481849 8.359590 7.882528 8.728412 2.505292 2.520738 5.352252 1.792175 1.786394 0.000000 4.092105 4.534268 5.240931 3.990848 2.190896 2.719945 2.844492 6.070102 1.095117 3.443589 2.164796 3.919096 3.434039 5.986601 5.169651 2.042512 6.399103 5.703260 7.038138 0.000000 2.407231 6.394252 5.275904 5.101695 2.157960 4.081283 2.651579 5.399909 3.423387 1.095018 3.915154 2.190960 3.450215 6.323110 4.668645 4.598238 6.176154 4.518258 5.929884 4.334532 0.000000 5.835309 7.003169 7.584182 6.426058 3.451912 5.085759 4.768142 8.287271 2.176204 3.916529 1.096028 3.440096 2.179297 8.395159 7.370082 4.459534 8.658348 7.735702 9.218838 2.485524 5.011025 0.000000 4.837028 8.363187 7.644645 7.203252 3.452010 5.957393 4.684986 7.844277 3.920265 2.174607 3.439816 1.095877 2.180779 8.676009 7.063687 6.098764 8.528973 6.940531 8.438333 5.014949 2.529335 4.347262 0.000000 6.128745 8.599731 8.560112 7.712793 3.944372 6.330039 5.459875 9.017012 3.443828 3.441729 2.181132 2.183972 1.096031 9.513137 8.134358 6.043212 9.547310 8.241026 9.805533 4.336028 4.361331 2.511880 2.515748 0.000000 4.899640 1.018590 3.398279 2.102259 5.023532 2.637469 4.093605 4.207902 4.986341 6.369226 6.287748 7.430980 7.400737 3.541296 4.173699 2.384243 3.948412 4.578591 5.176337 4.191552 6.700130 6.588781 8.442446 8.393419 0.000000 5.005334 1.017351 2.582375 2.092406 5.882230 3.331802 4.615952 3.371949 6.180103 7.101934 7.564424 8.332897 8.539465 2.257553 3.544562 3.615586 3.064396 4.120283 4.105813 5.532454 7.187078 8.007270 9.264235 9.590863 1.747157 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9249449 0.3856627 0.3294664</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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5460 NPrTT= 27807 LenC2= 5028 LenP2D= 17142.</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= 156 RedAO= T EigKep= 1.00D-03 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26.</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">-555.913885182229</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.917499423741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003614241512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.065865303632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148365879891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.640638549577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.425226754056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.159769494996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.519130945419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.192346384519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032576889523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.193973459846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001627075327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.194045844893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072385046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.194073075751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027230858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.194075046222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001970471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.194128285083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053238861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.194128313713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.194128413305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.194128495752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.194128512942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.194128513439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.194128513478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.194128513480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-556.194128513</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.539992646173e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.750787961076e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.129119688955e+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=77016731.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93482 IEndB=       93482 NGot=   402653184 MDV=   327571322</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571322 LenY=   327546545</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=  12246 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.01332646e+00 1.16497230e+00 1.02815871e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015655979 -0.069232249 -0.042407111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004003036 -0.010302394 -0.000725627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011488660 -0.010976793 -0.021676362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017484591 0.013873065 -0.002741195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011026836 -0.000595031 0.000142556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013882071 0.003055786 0.002236180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019532974 0.051415016 0.034002817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004411306 -0.008751864 0.003375973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002502232 0.007727429 0.000445885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000387224 -0.009481889 0.000065678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003698463 0.008896994 -0.002306537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003969392 -0.008216209 0.002606926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010810854 0.002514139 0.001740091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002458433 0.003404558 0.003261003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007444657 0.010650862 0.010658601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000101134 0.005331075 0.003593651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006557901 0.003813125 0.004686322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002702472 -0.000562185 0.002917716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002342517 -0.002277912 -0.002628482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002831817 0.003217873 -0.001352993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002098843 -0.002235288 -0.000043079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002384271 0.004817677 -0.001187318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003116951 -0.003710223 0.001917825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004980623 0.000903614 0.000833038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007524540 0.009231946 0.005253912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012790838 -0.002511121 -0.002669468</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069232249</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013493044</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">-556.208798719133</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208822948900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024229766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208821243424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001705476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208823155806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001912382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208805168611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017987195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208805259413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208805246042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208805378646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208805395077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208805395584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208805395615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208805395627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-556.208805396</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">5.533102617803e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.741524961848e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.087811320366e+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=77016731.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93482 IEndB=       93482 NGot=   402653184 MDV=   327571322</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571322 LenY=   327546545</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=  12246 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="156">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                     <array dataType="xsd:string" dictRef="x:label" size="156">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="156">-18.716090 -14.032984 -9.967924 -9.962104 -9.906390 -9.905371 -9.905330 -9.904235 -9.901534 -9.900968 -9.895641 -9.886916 -9.881049 -0.907769 -0.862100 -0.770749 -0.711728 -0.686902 -0.669828 -0.661158 -0.592368 -0.562094 -0.542483 -0.526959 -0.501373 -0.477523 -0.443316 -0.435508 -0.403407 -0.393926 -0.384728 -0.379260 -0.369784 -0.367646 -0.349196 -0.336523 -0.326434 -0.307117 -0.305666 -0.301902 -0.296884 -0.289779 -0.287767 -0.223000 -0.217338 -0.186477 -0.176007 -0.078093 -0.033640 -0.020486 0.043260 0.047707 0.084704 0.098993 0.109394 0.114550 0.124449 0.129200 0.136526 0.140295 0.154361 0.159311 0.174106 0.176736 0.183363 0.197864 0.205022 0.211022 0.224300 0.229926 0.240752 0.253403 0.265888 0.271567 0.278363 0.284364 0.287946 0.298313 0.302850 0.317264 0.332466 0.338079 0.343673 0.353965 0.363368 0.373606 0.385049 0.389216 0.395818 0.400478 0.403541 0.409712 0.416959 0.420316 0.438470 0.446778 0.455576 0.462266 0.482349 0.492692 0.502380 0.520835 0.544828 0.555265 0.560913 0.588017 0.593596 0.618787 0.635778 0.654729 0.664173 0.683311 0.739048 0.773487 0.796892 0.812696 0.836313 0.886866 0.909367 0.916375 0.928152 0.957474 0.967857 0.974473 0.999912 1.016032 1.052141 1.057924 1.087835 1.097492 1.108066 1.137735 1.150577 1.171123 1.198849 1.224587 1.260459 1.301816 1.308046 1.389333 1.451249 1.491716 1.723252 22.302194 22.454904 22.536142 22.560226 22.593375 22.616931 22.651584 22.685152 22.700864 22.740517 22.783538 31.461632 41.591994</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="156">29.117576 22.046381 15.958083 15.956239 15.953663 15.955572 15.955186 15.955858 15.955763 15.956911 15.954358 15.953347 15.957643 2.559832 1.892196 1.511155 1.589377 1.584797 1.613929 1.566321 1.562942 1.451799 1.451825 1.540084 1.380065 1.241457 1.366224 1.227958 1.411722 1.372329 1.150033 1.122702 1.374760 1.197178 1.406135 1.153444 1.730706 1.182933 1.331998 1.415384 1.214095 1.506048 1.412117 1.154288 1.331542 1.641284 2.329889 1.744056 1.380691 1.555077 1.309108 1.699006 1.201751 1.210355 1.282064 1.110036 1.588193 1.251093 1.116634 1.254373 1.246890 1.309630 1.173854 1.128109 1.159819 1.325878 1.152122 1.687563 1.118648 1.271811 1.157201 1.303640 1.469618 1.352708 1.180498 1.406563 1.281745 1.674533 1.487683 1.270741 1.510309 1.480498 1.752902 1.879281 1.601397 1.739886 1.665587 1.872015 2.014006 1.586133 1.696277 2.260462 1.975348 1.917721 2.253834 2.134218 2.167732 1.866100 2.081786 1.738516 1.654074 2.188785 2.004887 2.274001 2.590369 2.541249 2.227884 2.434840 3.059930 1.979853 2.159403 2.092972 2.835192 2.609126 2.672476 2.628844 2.429593 3.096988 2.941167 2.946042 2.816885 2.976643 2.930287 2.931128 3.069710 2.868204 3.043222 2.952859 2.534395 2.675678 2.596874 2.589678 2.742241 2.690790 2.577322 2.858359 2.805545 2.825791 2.757671 2.831575 3.243791 2.953703 5.211709 57.411624 57.407947 57.411070 57.406051 57.404424 57.400512 57.380302 57.396866 57.393085 57.394482 57.379904 80.071612 105.843759</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.533102617803D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1700.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  5 22:00:23 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.235672 -0.639664 -0.543523 0.488543 0.334410 -0.520012 0.063006 -0.690423 -0.399895 -0.400305 -0.236937 -0.230321 -0.239423 0.219579 0.307531 0.238336 0.194204 0.237428 0.236517 0.252122 0.259707 0.229500 0.231116 0.231140 0.306399 0.306638</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-9.90537 -9.90533 -9.90423 -9.90153 -9.90097 -9.89564 -9.88692 -9.88105 -0.90777 -0.86210 -0.77075 -0.71173 -0.68690 -0.66983 -0.66116 -0.59237 -0.56209 -0.54248 -0.52696 -0.50137 -0.47752 -0.44332 -0.43551 -0.40341 -0.39393 -0.38473 -0.37926 -0.36978 -0.36765 -0.34920 -0.33652 -0.32643 -0.30712 -0.30567 -0.30190 -0.29688 -0.28978 -0.28777 -0.22300 -0.21734 -0.18648 -0.17601</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.07809 -0.03364 -0.02049 0.04326 0.04771 0.08470 0.09899 0.10939 0.11455 0.12445 0.12920 0.13653 0.14030 0.15436 0.15931 0.17411 0.17674 0.18336 0.19786 0.20502 0.21102 0.22430 0.22993 0.24075 0.25340 0.26589 0.27157 0.27836 0.28436 0.28795 0.29831 0.30285 0.31726 0.33247 0.33808 0.34367 0.35397 0.36337 0.37361 0.38505 0.38922 0.39582 0.40048 0.40354 0.40971 0.41696 0.42032 0.43847 0.44678 0.45558 0.46227 0.48235 0.49269 0.50238 0.52083 0.54483 0.55527 0.56091 0.58802 0.59360 0.61879 0.63578 0.65473 0.66417 0.68331 0.73905 0.77349 0.79689 0.81270 0.83631 0.88687 0.90937 0.91637 0.92815 0.95747 0.96786 0.97447 0.99991 1.01603 1.05214 1.05792 1.08784 1.09749 1.10807 1.13774 1.15058 1.17112 1.19885 1.22459 1.26046 1.30182 1.30805 1.38933 1.45125 1.49172 1.72325 22.30219 22.45490 22.53614 22.56023 22.59338 22.61693 22.65158 22.68515 22.70086 22.74052 22.78354 31.46163 41.59199</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="156">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="156">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="156">-18.71609 -14.03298 -9.96792 -9.96210 -9.90639 -9.90537 -9.90533 -9.90423 -9.90153 -9.90097 -9.89564 -9.88692 -9.88105 -0.90777 -0.86210 -0.77075 -0.71173 -0.68690 -0.66983 -0.66116 -0.59237 -0.56209 -0.54248 -0.52696 -0.50137 -0.47752 -0.44332 -0.43551 -0.40341 -0.39393 -0.38473 -0.37926 -0.36978 -0.36765 -0.34920 -0.33652 -0.32643 -0.30712 -0.30567 -0.30190 -0.29688 -0.28978 -0.28777 -0.22300 -0.21734 -0.18648 -0.17601 -0.07809 -0.03364 -0.02049 0.04326 0.04771 0.08470 0.09899 0.10939 0.11455 0.12445 0.12920 0.13653 0.14030 0.15436 0.15931 0.17411 0.17674 0.18336 0.19786 0.20502 0.21102 0.22430 0.22993 0.24075 0.25340 0.26589 0.27157 0.27836 0.28436 0.28795 0.29831 0.30285 0.31726 0.33247 0.33808 0.34367 0.35397 0.36337 0.37361 0.38505 0.38922 0.39582 0.40048 0.40354 0.40971 0.41696 0.42032 0.43847 0.44678 0.45558 0.46227 0.48235 0.49269 0.50238 0.52083 0.54483 0.55527 0.56091 0.58802 0.59360 0.61879 0.63578 0.65473 0.66417 0.68331 0.73905 0.77349 0.79689 0.81270 0.83631 0.88687 0.90937 0.91637 0.92815 0.95747 0.96786 0.97447 0.99991 1.01603 1.05214 1.05792 1.08784 1.09749 1.10807 1.13774 1.15058 1.17112 1.19885 1.22459 1.26046 1.30182 1.30805 1.38933 1.45125 1.49172 1.72325 22.30219 22.45490 22.53614 22.56023 22.59338 22.61693 22.65158 22.68515 22.70086 22.74052 22.78354 31.46163 41.59199</array>
                        <matrix cols="156"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="156">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="156">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="156">1.13251 0.85921 0.96813 0.87896 1.31187 1.05177 1.00781 0.44964 0.26164 0.37714 1.15909 0.83133 0.81987 0.75779 0.98514 0.99918 1.15839 0.22034 0.23064 0.49429 1.17425 0.81422 0.72453 0.67101 0.90929 0.87360 0.89879 0.16675 0.10633 0.16164 1.17457 0.81396 0.77598 0.32727 0.92439 0.83599 0.73854 -0.07253 -0.11751 0.10781 1.17440 0.81383 0.75570 0.46523 0.90534 0.91755 0.76712 -0.09802 -0.24013 0.22827 1.17422 0.81410 0.73369 0.54810 0.88732 0.90619 0.87362 0.03067 0.20848 0.31008 1.17458 0.81375 0.78472 0.36259 0.91954 0.85311 0.71036 0.03727 0.06159 0.17713 1.17426 0.81437 0.72729 0.68473 0.93406 0.88774 0.87729 0.24804 0.16862 0.16354 1.17439 0.81400 0.75268 0.55551 0.92555 0.92874 0.75371 0.07203 0.13363 0.24532 1.17440 0.81400 0.75448 0.56442 0.91973 0.95295 0.73173 0.04551 0.19840 0.21946 1.17441 0.81412 0.75369 0.52669 0.91403 0.93306 0.75852 0.00841 0.11497 0.24870 1.17441 0.81413 0.75475 0.52834 0.92455 0.92678 0.75404 0.04259 0.06343 0.24794 1.17444 0.81415 0.75741 0.53001 0.93620 0.91290 0.74715 0.14753 -0.02743 0.24366 0.51465 0.30330 0.50356 0.21663 0.51635 0.28173 0.51163 0.28725 0.50700 0.22237 0.51098 0.27005 0.51847 0.26190 0.50972 0.21210 0.51639 0.26037 0.51605 0.25705 0.51601 0.25649 0.49391 0.19225 0.49398 0.19156</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.298674 -0.656048 -0.500417 0.491531 0.310706 -0.486488 0.105363 -0.679947 -0.355570 -0.375100 -0.246598 -0.230984 -0.236016 0.182049 0.279817 0.201920 0.201118 0.270636 0.218967 0.219625 0.278182 0.223232 0.226899 0.227501 0.313836 0.314459</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">1.04300891e+00 1.61570911e+00 3.65624441e-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">2.6511 4.1067 0.9293</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9756</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.1745 -69.8907 -82.7870</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.8134 -1.0487 0.4056</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.4429 -1.2733 -14.1696 8.8134 -1.0487 0.4056</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">24.3410 23.6926 14.3077 0.9573 27.3286 4.2423 1.6914 -3.1767 14.1960 3.5558</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2997.9316 -652.7803 -157.9033 174.6660 5.2914 99.7419 -2.5688 64.2419 -14.8781 -593.5941 -667.7593 -158.8589 9.3642 31.5736 12.3055</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">-556.2088054</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.457E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.436E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.4814257,-0.9466984,-10.5347273,6.5525247,-0.7796711,0.3015401</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H13N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0430089 1.6157091 0.3656244</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.66392042"
                        y3="-1.50628748"
                        z3="-0.5999478">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000037136 -0.000080753 0.000034114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000025837 -0.000007824 -0.000025937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000038718 0.000026697 0.000037850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000013817 -0.000010464 -0.000007061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000027288 -0.000017382 0.000008026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000037804 -0.000103313 0.000013412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000078513 0.000165127 -0.000114531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000013277 0.000052042 -0.000063779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000022717 -0.000007066 0.000007021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000054299 -0.000018222 0.000018369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001199 0.000001265 -0.000005420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000014421 0.000001896 0.000006399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004706 -0.000006611 -0.000000170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000022569 -0.000001272 -0.000006557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003669 -0.000004626 0.000002425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000031693 0.000028442 0.000025037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003363 -0.000013384 0.000011531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001497 -0.000014549 0.000011137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000009661 -0.000008557 0.000007289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000022426 -0.000000106 0.000006688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000012704 -0.000004412 0.000004383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002335 -0.000005276 0.000010367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002385 -0.000004346 -0.000008056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001540 -0.000003491 0.000006544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006468 0.000021017 0.000005290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000013878 0.000015169 0.000015628</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.41483055"
                        y3="1.80417977"
                        z3="0.05515748"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.3670118"
                        y3="-0.502127"
                        z3="-0.7525876"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.61582944"
                        y3="0.71074419"
                        z3="-0.23096463"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.17937994"
                        y3="-0.04285894"
                        z3="-0.08327395"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.24025409"
                        y3="0.76981634"
                        z3="-0.01317771"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.3027282"
                        y3="-0.31872854"
                        z3="-0.25658564"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.73460784"
                        y3="-1.48794595"
                        z3="0.38941632"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.74230386"
                        y3="1.25959633"
                        z3="-0.00314326"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.04981797"
                        y3="-1.16415501"
                        z3="-0.02573003"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.13694746"
                        y3="1.43328133"
                        z3="0.13863925"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.44087752"
                        y3="-0.9934354"
                        z3="0.12289253"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.99095875"
                        y3="0.3083011"
                        z3="0.2078657"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.28572043"
                        y3="-0.16585605"
                        z3="-1.27575215"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.72299788"
                        y3="-1.03791927"
                        z3="-1.46764604"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.83651238"
                        y3="1.70908682"
                        z3="0.38384829"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.32615426"
                        y3="-0.99467371"
                        z3="1.18271448"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.8117842"
                        y3="-1.8987316"
                        z3="0.8302975"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.32641861"
                        y3="-2.32940927"
                        z3="-0.01326772"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.10453786"
                        y3="2.14675"
                        z3="-0.07726999"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.60026378"
                        y3="-2.1592311"
                        z3="-0.10812022"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.55775155"
                        y3="2.44402811"
                        z3="0.18956027"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.09734969"
                        y3="-1.86957802"
                        z3="0.17152268"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.07259971"
                        y3="0.44463885"
                        z3="0.32077957"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.02251332"
                        y3="2.65887249"
                        z3="0.44645449"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.41510164"
                        y3="1.77384301"
                        z3="-0.12798283"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13NO/c1-2-10(12)8-11(13)9-6-4-3-5-7-9/h3-8H,2,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,3,13,11,12,9,10,6,5,4,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26O1NCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s4;s1s5s6;s3;s5;s5;s9;s10;s11s12;s3;s3;s6;s8;s8;s8;s9;s10;s11;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220416</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H13NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.66392"
                        y3="-1.50629"
                        z3="-0.59995"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.41483"
                        y3="1.80418"
                        z3="0.05516"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.36701"
                        y3="-0.50213"
                        z3="-0.75259"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.61583"
                        y3="0.71074"
                        z3="-0.23097"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.17938"
                        y3="-0.04286"
                        z3="-0.08327"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.24025"
                        y3="0.76982"
                        z3="-0.01318"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.30273"
                        y3="-0.31873"
                        z3="-0.25659"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.73461"
                        y3="-1.48795"
                        z3="0.38942"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.7423"
                        y3="1.2596"
                        z3="-0.00314"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.04982"
                        y3="-1.16416"
                        z3="-0.02573"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.13695"
                        y3="1.43328"
                        z3="0.13864"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.44088"
                        y3="-0.99344"
                        z3="0.12289"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.99096"
                        y3="0.3083"
                        z3="0.20787"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.28572"
                        y3="-0.16586"
                        z3="-1.27575"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.7230"
                        y3="-1.03792"
                        z3="-1.46765"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.83651"
                        y3="1.70909"
                        z3="0.38385"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.32615"
                        y3="-0.99467"
                        z3="1.18271"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.81178"
                        y3="-1.89873"
                        z3="0.8303"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.32642"
                        y3="-2.32941"
                        z3="-0.01327"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.10454"
                        y3="2.14675"
                        z3="-0.07727"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.60026"
                        y3="-2.15923"
                        z3="-0.10812"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.55775"
                        y3="2.44403"
                        z3="0.18956"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.09735"
                        y3="-1.86958"
                        z3="0.17152"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.0726"
                        y3="0.44464"
                        z3="0.32078"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.02251"
                        y3="2.65887"
                        z3="0.44645"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.4151"
                        y3="1.77384"
                        z3="-0.12798"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <formula concise="C11H13NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">162.12379999999996</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13NO/c1-2-10(12)8-11(13)9-6-4-3-5-7-9/h3-8H,2,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,3,13,11,12,9,10,6,5,4,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26O1NCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s4;s1s5s6;s3;s5;s5;s9;s10;s11s12;s3;s3;s6;s8;s8;s8;s9;s10;s11;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31085.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=000220416-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000220416</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000157 0.000039 0.049982 0.016149</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.205790e-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">723.2247810866</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.66392"
                                 y3="-1.506287"
                                 z3="-0.599948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.414831"
                                 y3="1.80418"
                                 z3="0.055157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.367012"
                                 y3="-0.502127"
                                 z3="-0.752588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.615829"
                                 y3="0.710744"
                                 z3="-0.230965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.17938"
                                 y3="-0.042859"
                                 z3="-0.083274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.240254"
                                 y3="0.769816"
                                 z3="-0.013178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.302728"
                                 y3="-0.318729"
                                 z3="-0.256586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.734608"
                                 y3="-1.487946"
                                 z3="0.389416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.742304"
                                 y3="1.259596"
                                 z3="-0.003143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.049818"
                                 y3="-1.164155"
                                 z3="-0.02573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.136947"
                                 y3="1.433281"
                                 z3="0.138639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.440878"
                                 y3="-0.993435"
                                 z3="0.122893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.990959"
                                 y3="0.308301"
                                 z3="0.207866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.28572"
                                 y3="-0.165856"
                                 z3="-1.275752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.722998"
                                 y3="-1.037919"
                                 z3="-1.467646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.836512"
                                 y3="1.709087"
                                 z3="0.383848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.326154"
                                 y3="-0.994674"
                                 z3="1.182714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.811784"
                                 y3="-1.898732"
                                 z3="0.830297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.326419"
                                 y3="-2.329409"
                                 z3="-0.013268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.104538"
                                 y3="2.14675"
                                 z3="-0.07727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.600264"
                                 y3="-2.159231"
                                 z3="-0.10812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.557752"
                                 y3="2.444028"
                                 z3="0.18956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.09735"
                                 y3="-1.869578"
                                 z3="0.171523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.0726"
                                 y3="0.444639"
                                 z3="0.32078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.022513"
                                 y3="2.658872"
                                 z3="0.446454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.415102"
                                 y3="1.773843"
                                 z3="-0.127983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO/c1-2-10(12)8-11(13)9-6-4-3-5-7-9/h3-8H,2,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,3,13,11,12,9,10,6,5,4,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26O1NCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s4;s1s5s6;s3;s5;s5;s9;s10;s11s12;s3;s3;s6;s8;s8;s8;s9;s10;s11;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.353833 0.000000 2.887619 2.444134 0.000000 2.976798 1.384150 1.519020 0.000000 2.409632 4.953533 4.618288 3.872124 0.000000 2.420146 2.409017 2.586052 1.393961 2.553426 0.000000 1.287886 3.780094 3.109580 2.531977 1.517493 1.457097 0.000000 3.226190 3.324467 1.552784 2.543772 5.143830 3.388417 3.682688 0.000000 3.714323 5.186137 5.456230 4.398462 1.421159 3.022522 2.595669 6.140004 0.000000 2.794844 6.219320 5.505329 5.032458 1.420661 3.816409 2.510480 5.808336 2.443285 0.000000 4.861395 6.562799 6.844090 5.809742 2.461768 4.429799 3.880349 7.470925 1.412550 2.820557 0.000000 4.199391 7.404862 6.881513 6.301836 2.461803 5.004055 3.822802 7.197442 2.824392 1.409355 2.445725 0.000000 5.060948 7.556897 7.464516 6.633565 2.848342 5.256182 4.364015 7.933716 2.450701 2.447595 1.414111 1.415742 0.000000 3.920574 2.531957 1.109416 2.156048 5.595038 3.427016 4.114158 2.196459 6.323648 6.534386 7.723582 7.895658 8.421957 0.000000 2.282996 3.297740 1.101424 2.144455 4.258543 2.753527 2.800287 2.162073 5.230895 4.987467 6.559416 6.365938 7.049601 1.799838 0.000000 3.366938 2.600925 3.547448 2.130881 2.711335 1.096753 2.192514 4.315091 2.646147 4.093186 3.990560 5.066339 5.029677 4.262243 3.812204 0.000000 4.105069 3.152059 2.215389 2.798598 5.728838 3.750515 4.326250 1.105697 6.581350 6.491693 7.917255 7.839006 8.474812 2.594731 3.097804 4.486214 0.000000 2.610160 3.830935 2.182730 2.823834 4.495361 3.209720 3.158019 1.102146 5.604407 4.990747 6.853328 6.357339 7.178839 3.100127 2.455489 4.137315 1.798565 0.000000 3.799424 4.233466 2.192263 3.495145 5.962133 4.373741 4.504678 1.104742 7.050564 6.481849 8.359590 7.882529 8.728413 2.505291 2.520738 5.352252 1.792175 1.786394 0.000000 4.092104 4.534268 5.240932 3.990848 2.190896 2.719946 2.844493 6.070103 1.095118 3.443589 2.164796 3.919096 3.434039 5.986601 5.169651 2.042512 6.399103 5.703261 7.038138 0.000000 2.407231 6.394252 5.275904 5.101695 2.157960 4.081283 2.651578 5.399910 3.423386 1.095017 3.915154 2.190960 3.450215 6.323110 4.668645 4.598238 6.176154 4.518258 5.929884 4.334532 0.000000 5.835309 7.003170 7.584183 6.426058 3.451912 5.085760 4.768142 8.287272 2.176204 3.916529 1.096029 3.440095 2.179296 8.395159 7.370082 4.459534 8.658349 7.735703 9.218839 2.485524 5.011024 0.000000 4.837028 8.363187 7.644645 7.203251 3.452010 5.957393 4.684986 7.844277 3.920265 2.174607 3.439816 1.095877 2.180779 8.676009 7.063687 6.098764 8.528973 6.940531 8.438334 5.014949 2.529335 4.347262 0.000000 6.128745 8.599732 8.560113 7.712793 3.944373 6.330039 5.459875 9.017012 3.443828 3.441729 2.181133 2.183972 1.096031 9.513137 8.134359 6.043212 9.547310 8.241026 9.805534 4.336028 4.361331 2.511880 2.515749 0.000000 4.899640 1.018590 3.398278 2.102259 5.023531 2.637469 4.093605 4.207901 4.986341 6.369226 6.287748 7.430980 7.400736 3.541295 4.173698 2.384242 3.948412 4.578591 5.176337 4.191552 6.700130 6.588781 8.442446 8.393419 0.000000 5.005334 1.017351 2.582376 2.092407 5.882230 3.331803 4.615952 3.371949 6.180104 7.101935 7.564424 8.332898 8.539465 2.257553 3.544562 3.615587 3.064396 4.120284 4.105813 5.532455 7.187078 8.007271 9.264236 9.590863 1.747157 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H13NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.557828"
                                 y3="-1.534055"
                                 z3="-0.416011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.209266"
                                 y3="1.875995"
                                 z3="0.129242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.241295"
                                 y3="-0.474732"
                                 z3="-0.539223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.445435"
                                 y3="0.74821"
                                 z3="-0.116799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.334688"
                                 y3="-0.088162"
                                 z3="-0.049807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.062177"
                                 y3="0.78636"
                                 z3="0.051334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.158355"
                                 y3="-0.337403"
                                 z3="-0.156979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.591316"
                                 y3="-1.381597"
                                 z3="0.671652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.929214"
                                 y3="1.20255"
                                 z3="-0.066989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.181138"
                                 y3="-1.225071"
                                 z3="0.046316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.331478"
                                 y3="1.350088"
                                 z3="0.017782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.579992"
                                 y3="-1.079996"
                                 z3="0.13821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.161837"
                                 y3="0.210601"
                                 z3="0.126327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.169726"
                                 y3="-0.147721"
                                 z3="-1.050968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.634588"
                                 y3="-1.067726"
                                 z3="-1.241647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.623925"
                                 y3="1.737385"
                                 z3="0.377453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.143853"
                                 y3="-0.827671"
                                 z3="1.452954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.663291"
                                 y3="-1.787962"
                                 z3="1.105662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.215471"
                                 y3="-2.230739"
                                 z3="0.340228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.309396"
                                 y3="2.099107"
                                 z3="-0.173258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.706726"
                                 y3="-2.211956"
                                 z3="0.038969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.776432"
                                 y3="2.351446"
                                 z3="-0.006257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.217867"
                                 y3="-1.96754"
                                 z3="0.217759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.249527"
                                 y3="0.326833"
                                 z3="0.19492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.784529"
                                 y3="2.742556"
                                 z3="0.45512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.215695"
                                 y3="1.859373"
                                 z3="-0.018493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">162.12379999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO/c1-2-10(12)8-11(13)9-6-4-3-5-7-9/h3-8H,2,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,3,13,11,12,9,10,6,5,4,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26O1NCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s4;s1s5s6;s3;s5;s5;s9;s10;s11s12;s3;s3;s6;s8;s8;s8;s9;s10;s11;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9249453 0.3856627 0.3294664</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= 5460 NPrTT= 27807 LenC2= 5028 LenP2D= 17142.</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= 156 RedAO= T EigKep= 1.00D-03 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26.</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">-555.932706536326</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.995858683105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063152146779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.951580944358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.044277738747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.897714323603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.053866620755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.193128309152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.295413985549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.204111860832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010983551680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208453638771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004341777940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208656592867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000202954096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208761008692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104415825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208768541100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007532408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208808565806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040024706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208808347351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000218455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208808821591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000474240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208808880244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208808898306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208808898916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208808899018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208808899024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-556.208808899037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-556.208808899</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.533102910089e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.741525103448e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.087812224537e+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=77016991.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93742 IEndB=       93742 NGot=   402653184 MDV=   327571062</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571062 LenY=   327546285</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=  12246 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 402652764 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=76930968.</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= 12246 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 6.32D-15 1.23D-09 XBig12= 5.27D+02 1.44D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 6.32D-15 1.23D-09 XBig12= 1.31D+02 1.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 6.32D-15 1.23D-09 XBig12= 3.81D-01 7.04D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 6.32D-15 1.23D-09 XBig12= 1.26D-04 8.15D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 6.32D-15 1.23D-09 XBig12= 2.53D-08 1.70D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 6.32D-15 1.23D-09 XBig12= 2.09D-12 1.59D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.32D-15 1.23D-09 XBig12= 6.98D-16 2.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 364 with 81 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 139.17 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">217.839 11.070 135.079 -3.354 2.288 64.589</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">382.227 41.766 304.332 -8.596 13.607 99.035</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">PT951.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  5 22:04:30 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.71609 -14.03298 -9.96792 -9.96211 -9.90639 -9.90537 -9.90533 -9.90423 -9.90153 -9.90097 -9.89564 -9.88691 -9.88105 -0.90777 -0.86210 -0.77075 -0.71173 -0.68690 -0.66983 -0.66116 -0.59237 -0.56209 -0.54248 -0.52696 -0.50137 -0.47752 -0.44332 -0.43551 -0.40341 -0.39393 -0.38473 -0.37926 -0.36978 -0.36764 -0.34920 -0.33652 -0.32643 -0.30711 -0.30566 -0.30190 -0.29688 -0.28978 -0.28777 -0.22300 -0.21734 -0.18648 -0.17601</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.07809 -0.03364 -0.02048 0.04326 0.04771 0.08470 0.09899 0.10939 0.11455 0.12445 0.12920 0.13653 0.14029 0.15436 0.15931 0.17410 0.17673 0.18336 0.19786 0.20502 0.21102 0.22430 0.22992 0.24077 0.25340 0.26589 0.27158 0.27837 0.28437 0.28797 0.29832 0.30286 0.31726 0.33247 0.33808 0.34367 0.35398 0.36339 0.37361 0.38506 0.38921 0.39586 0.40047 0.40356 0.40973 0.41697 0.42032 0.43847 0.44679 0.45559 0.46227 0.48235 0.49272 0.50237 0.52085 0.54484 0.55525 0.56092 0.58802 0.59361 0.61879 0.63578 0.65476 0.66416 0.68330 0.73905 0.77348 0.79691 0.81269 0.83632 0.88687 0.90937 0.91638 0.92816 0.95748 0.96787 0.97448 0.99991 1.01604 1.05215 1.05792 1.08783 1.09750 1.10806 1.13773 1.15059 1.17113 1.19884 1.22459 1.26048 1.30181 1.30805 1.38933 1.45125 1.49173 1.72326 22.30220 22.45491 22.53614 22.56023 22.59337 22.61693 22.65158 22.68516 22.70087 22.74052 22.78354 31.46163 41.59199</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.298656 -0.656071 -0.500317 0.491589 0.310755 -0.486432 0.105289 -0.680037 -0.355602 -0.375079 -0.246585 -0.231002 -0.236028 0.182022 0.279804 0.201862 0.201135 0.270658 0.218976 0.219606 0.278186 0.223221 0.226905 0.227502 0.313838 0.314461</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.298656 -0.027771 -0.038492 0.491589 0.310755 -0.284570 0.105289 0.010732 -0.135995 -0.096893 -0.023364 -0.004097 -0.008526</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">9.93176249e-01 1.65971491e+00 3.01915373e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.17838580e+02 1.10700770e+01 1.35079398e+02 -3.35375565e+00 2.28849279e+00 6.45890553e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.4684 -3.0337 0.0004 0.0005 0.0007 9.9276 27.1708 43.3885 85.4775</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="72">27.1206 43.3133 85.4502 125.0830 140.0788 192.4692 201.0604 223.5296 286.9333 298.2777 383.5731 402.0367 429.8557 449.6289 458.6988 496.5946 529.2203 615.1131 644.2185 663.8593 688.0055 700.0251 782.9865 790.2252 804.7323 840.9397 854.6865 857.2936 936.7210 983.4957 986.8563 990.7408 1005.2527 1021.0397 1033.9116 1066.9142 1074.0130 1082.1924 1118.3093 1170.0463 1188.0079 1209.3566 1247.7104 1309.3139 1313.9977 1366.2449 1379.2246 1383.4353 1418.3320 1429.0144 1454.0827 1470.9630 1478.2642 1488.3496 1515.2479 1589.2259 1607.2089 1610.4843 1644.1024 2975.6884 2986.2846 3072.8546 3089.3260 3107.6888 3116.9112 3122.2292 3132.5748 3146.3620 3155.5425 3165.7448 3532.9498 3675.9514</array>
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                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0015 0.0049 0.0144 0.0346 0.0569 0.0459 0.0496 0.0541 0.1591 0.2728 0.3872 0.2667 0.4654 0.1361 0.3345 0.4888 0.1918 1.4304 0.7629 1.5209 1.0851 0.4270 0.4733 0.6871 0.9552 0.7738 1.2338 0.6967 0.7574 0.7951 1.8188 2.4576 0.8023 1.5424 1.1714 1.1760 1.0439 1.0894 1.2481 0.8591 0.9391 2.0095 1.1841 1.3578 1.3366 2.4995 1.6363 9.6118 2.1417 2.6816 1.6056 1.4027 2.6934 1.4139 7.1224 9.1357 8.0918 7.0558 2.0319 5.5568 5.4467 6.1049 6.1667 6.2622 6.2307 6.2307 6.2903 6.3705 6.4249 6.4979 7.6864 8.7855</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.2289 4.1842 1.8061 2.5119 1.2976 0.5855 1.2240 0.5518 2.9998 6.2554 2.8396 0.1251 2.2929 142.7440 2.9983 4.1813 119.2481 0.5302 1.6998 26.9409 1.9373 74.1053 6.4550 53.1585 13.2952 35.7595 30.9505 18.2050 2.9371 1.9267 5.0006 7.3656 2.8178 11.7312 1.2210 31.8432 8.2287 44.4047 2.5370 5.7003 17.1597 164.0075 10.5153 1.3504 2.1383 14.5178 22.5069 4.4742 31.5957 4.5155 63.0635 5.8928 2.3302 19.0914 186.1077 52.0610 226.3055 287.5568 333.6698 66.1615 50.0914 20.1372 14.1319 23.5778 14.7967 1.9306 6.9465 32.8333 24.9141 25.9399 88.8420 19.8235</array>
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               <property>
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