<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260096</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.09007"
                        y3="-1.81532"
                        z3="0.57337"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.99867"
                        y3="-0.33344"
                        z3="-0.77339"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.70609"
                        y3="1.07535"
                        z3="-1.13177"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.34717"
                        y3="1.67646"
                        z3="-0.18624"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.18871"
                        y3="-1.22827"
                        z3="-0.84922"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.53837"
                        y3="0.77325"
                        z3="-0.02238"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.4533"
                        y3="-0.60062"
                        z3="-0.31402"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.74625"
                        y3="1.30733"
                        z3="0.45269"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.57683"
                        y3="-1.42023"
                        z3="-0.12848"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.03908"
                        y3="-0.68835"
                        z3="0.10804"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.85945"
                        y3="0.48482"
                        z3="0.63391"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.7749"
                        y3="-0.8809"
                        z3="0.34318"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.13156"
                        y3="0.32892"
                        z3="0.32867"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.25613"
                        y3="0.22693"
                        z3="-0.64318"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.07444"
                        y3="1.17695"
                        z3="1.35418"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.63704"
                        y3="1.68127"
                        z3="-1.11841"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.32967"
                        y3="1.08794"
                        z3="-2.1812"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.10155"
                        y3="1.86062"
                        z3="0.81413"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.6579"
                        y3="2.67128"
                        z3="-0.5638"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.33448"
                        y3="-1.50939"
                        z3="-1.91951"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.03947"
                        y3="-2.17741"
                        z3="-0.29622"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.81716"
                        y3="2.36866"
                        z3="0.68295"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.51497"
                        y3="-2.48526"
                        z3="-0.34888"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.79275"
                        y3="0.90632"
                        z3="1.00268"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.64133"
                        y3="-1.52369"
                        z3="0.48659"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.90517"
                        y3="0.27328"
                        z3="-1.6840"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.00389"
                        y3="1.01916"
                        z3="-0.50785"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.78007"
                        y3="-0.7372"
                        z3="-0.52388"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.85665"
                        y3="1.88789"
                        z3="1.58013"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.25469"
                        y3="1.21117"
                        z3="2.0585"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C13H15NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</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/C13H15NO/c1-10(2)13(15)14-8-7-11-5-3-4-6-12(11)9-14/h3-6H,1,7-9H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,8,9,4,3,5,13,6,7,10,2,1/CRV:1.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.1/rA:30O1NCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s6;s7;s1s2;s8;s9s11;s10;s13;s13;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s14;s14;s14;s15;s15;/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-20637.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=000260096.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">000260096</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 11 12 13 13 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">10 3 5 10 4 16 17 6 18 19 7 20 21 7 8 9 11 22 12 23 13 12 24 25 14 15 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.2203 1.4828 1.4887 1.409 1.5378 1.1108 1.115 1.5039 1.1118 1.1085 1.5098 1.1162 1.1219 1.4071 1.4035 1.403 1.3959 1.0883 1.396 1.0894 1.509 1.3989 1.0884 1.0883 1.4898 1.332 1.0994 1.0978 1.1038 1.0809 1.0813</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">3 3 5 2 2 2 4 4 16 3 3 3 6 6 18 2 2 2 7 7 20 4 4 7 5 5 6 6 6 11 7 7 12 1 1 2 8 8 12 9 9 11 10 10 14 13 13 13 26 26 27 13 13 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">5 10 10 4 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 7 8 8 6 9 9 11 22 22 12 23 23 2 13 13 12 24 24 11 25 25 14 15 15 26 27 28 27 28 28 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">113.664 122.4254 117.9948 110.9724 110.4843 107.7477 110.6949 110.0651 106.7445 112.0089 109.9729 109.4736 108.7322 110.7369 105.7218 113.5846 107.7217 108.7336 109.5866 110.323 106.6264 121.0614 119.3414 119.5867 122.0068 118.343 119.641 120.3996 119.9183 119.682 120.4147 119.9269 119.6578 120.1327 122.4505 117.1449 120.0051 119.9742 120.0206 119.9528 119.9736 120.0735 113.8887 120.7129 125.3249 111.9458 112.6034 110.341 107.682 106.8988 107.0807 123.276 123.6534 113.0567</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">5 5 5 10 10 10 3 3 3 10 10 10 3 3 5 5 2 2 2 16 16 16 17 17 17 3 3 18 18 19 19 2 2 20 20 21 21 4 4 8 8 4 4 7 7 5 5 6 6 6 6 22 22 7 7 23 23 1 1 2 2 8 8 24 24 10 10 10 15 15 15 10 10 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">3 3 3 3 3 3 5 5 5 5 5 5 10 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">4 16 17 4 16 17 7 20 21 7 20 21 1 13 1 13 6 18 19 6 18 19 6 18 19 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 14 15 14 15 9 25 9 25 26 27 28 26 27 28 29 30 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-60.3053 176.5192 60.2567 92.0101 -31.1654 -147.4279 40.8301 -80.7384 164.0753 -112.8018 125.6297 10.4434 -166.094 19.7496 -14.9054 170.9382 48.3982 -72.6298 171.6287 171.4524 50.4244 -65.317 -70.7817 168.1902 52.4488 -20.5016 160.682 101.2408 -77.5757 -143.0165 38.1671 -11.5986 169.5112 108.924 -69.9662 -133.9693 47.1405 2.221 -178.9028 -178.9655 -0.0893 178.95 -0.9734 0.1159 -179.8075 178.9442 -1.3353 0.0269 179.7475 -0.0794 179.9982 179.8442 -0.0782 0.01 179.8622 -179.7113 0.1409 -85.2936 91.7483 88.7168 -94.2413 0.016 -179.836 179.9384 0.0864 -54.5013 -175.9987 64.42 128.6159 7.1186 -112.4628 -176.8179 1.736 -0.1333 178.4206</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">170</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7260 NPrTT= 36945 LenC2= 6763 LenP2D= 22964.</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= 180 RedAO= T EigKep= 6.36D-04 NBF= 180</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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 14 out of a maximum of 170</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="84">0.00091 0.00291 0.00628 0.00888 0.00896 0.01290 0.01444 0.01593 0.01663 0.02069 0.02085 0.02094 0.02119 0.02121 0.02129 0.02146 0.03118 0.03148 0.03330 0.04101 0.04502 0.04711 0.05525 0.06166 0.06553 0.07205 0.07476 0.08380 0.09048 0.09168 0.10127 0.10357 0.12041 0.14659 0.15949 0.16000 0.16000 0.16004 0.16005 0.16029 0.16052 0.16106 0.19163 0.20194 0.22000 0.22642 0.23871 0.24300 0.24617 0.24669 0.25526 0.26396 0.27931 0.29841 0.30783 0.31303 0.31630 0.31977 0.32139 0.32343 0.32434 0.32686 0.32768 0.33095 0.33307 0.33716 0.33774 0.34010 0.34904 0.34999 0.35010 0.35097 0.35875 0.36478 0.37533 0.40183 0.41527 0.44621 0.45742 0.45932 0.46497 0.49453 0.60550 0.84802</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.03952236D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00201005 0.00000296 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000273 0.00000224 0.00000224</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="160">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="160">2.41327 2.79217 2.79236 2.63033 2.91259 2.07740 2.09887 2.88077 2.09515 2.09164 2.88394 2.10219 2.08610 2.68582 2.67982 2.67867 2.66509 2.07381 2.66467 2.07382 2.86424 2.67455 2.07039 2.07024 2.86359 2.57123 2.09264 2.08427 2.08733 2.07164 2.07139 2.00070 2.20961 2.05877 1.91923 1.91049 1.89251 1.94525 1.90865 1.88671 1.93807 1.90306 1.91523 1.91856 1.92273 1.86466 1.96799 1.91582 1.87127 1.91349 1.94090 1.85033 2.09861 2.10452 2.08005 2.13280 2.06640 2.08393 2.11475 2.07794 2.09048 2.11272 2.08147 2.08898 2.11395 2.07958 2.08941 2.08687 2.09728 2.09903 2.08803 2.09581 2.09935 1.99946 2.12159 2.15403 1.93990 1.94686 1.91035 1.89383 1.86307 1.90771 2.11521 2.13077 2.03649 -1.10417 3.03648 0.98192 2.22215 0.07961 -1.97495 0.70325 -1.43557 2.84524 -2.60606 1.53830 -0.46408 2.89069 -0.27505 -0.06074 3.05670 0.89757 -1.21895 3.02745 3.01949 0.90297 -1.13382 -1.17865 2.98802 0.95123 -0.38218 2.76047 1.72521 -1.41533 -2.50769 0.63496 -0.14876 3.00426 1.99137 -1.13879 -2.25129 0.90173 0.00905 3.13910 -3.13359 -0.00353 3.13907 -0.00560 -0.00147 3.13704 3.13672 -0.01152 0.00622 3.14117 0.00388 -3.14134 -3.13462 0.00335 -0.00384 3.13623 -3.13876 0.00131 -0.80573 2.20385 2.35954 -0.91406 -0.00122 -3.14128 -3.13918 0.00394 -1.18380 2.98328 0.86983 2.09258 -0.02353 -2.13698 -3.01895 0.08061 -0.02128 3.07828</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="160">0.00001 -0.00002 0.00000 -0.00004 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00012 0.00008 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="160">0.00002 0.00003 0.00004 0.00007 -0.00004 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00005 0.00000 0.00000 -0.00003 0.00001 0.00003 -0.00010 0.00017 -0.00018 0.00000 0.00008 -0.00003 0.00003 -0.00003 -0.00005 0.00001 0.00003 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00006 -0.00001 0.00000 -0.00004 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00008 -0.00011 0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00012 0.00001 0.00000 0.00010 0.00003 0.00000 -0.00002 -0.00010 -0.00018 -0.00015 0.00084 0.00076 0.00079 0.00017 0.00019 0.00021 -0.00065 -0.00063 -0.00061 -0.00140 -0.00193 -0.00044 -0.00097 0.00003 0.00001 0.00003 0.00014 0.00012 0.00014 0.00008 0.00006 0.00008 0.00002 0.00006 0.00006 0.00010 0.00005 0.00009 -0.00018 -0.00019 -0.00020 -0.00021 -0.00025 -0.00027 0.00007 0.00008 0.00003 0.00004 -0.00005 -0.00005 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00391 0.00369 0.00442 0.00421 0.00002 0.00004 0.00001 0.00004 -0.00049 -0.00051 -0.00056 -0.00026 -0.00029 -0.00033 0.00004 0.00021 -0.00020 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="160">0.00002 -0.00003 -0.00001 -0.00010 0.00011 0.00002 0.00000 -0.00015 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00004 -0.00005 -0.00006 -0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00006 -0.00001 -0.00001 -0.00012 -0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00010 0.00010 0.00006 0.00008 -0.00020 -0.00001 -0.00002 0.00018 -0.00012 0.00005 -0.00020 0.00008 0.00000 0.00014 -0.00016 -0.00004 -0.00013 0.00010 0.00009 -0.00001 -0.00001 0.00002 -0.00006 0.00008 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00011 -0.00007 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00009 -0.00034 0.00018 -0.00008 0.00002 0.00004 -0.00004 0.00006 0.00002 0.00009 -0.00016 0.00004 0.00046 0.00061 0.00056 0.00074 0.00089 0.00083 0.00009 0.00028 0.00027 -0.00015 0.00004 0.00004 0.00009 -0.00004 0.00036 0.00023 -0.00031 -0.00010 -0.00006 -0.00031 -0.00009 -0.00005 -0.00047 -0.00025 -0.00021 -0.00018 0.00004 -0.00035 -0.00012 -0.00042 -0.00020 -0.00062 -0.00038 -0.00083 -0.00058 -0.00074 -0.00049 0.00068 0.00043 0.00046 0.00021 -0.00033 -0.00030 -0.00011 -0.00008 -0.00037 -0.00036 -0.00012 -0.00011 -0.00007 -0.00006 -0.00010 -0.00009 -0.00006 -0.00004 -0.00007 -0.00005 0.00005 -0.00052 0.00018 -0.00039 0.00015 0.00013 0.00014 0.00012 -0.00110 -0.00099 -0.00105 -0.00047 -0.00037 -0.00042 0.00063 -0.00018 -0.00001 -0.00081</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="160">0.00004 0.00000 0.00003 -0.00004 0.00007 -0.00002 0.00002 -0.00015 0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00005 -0.00005 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00016 0.00003 -0.00006 0.00001 -0.00002 0.00000 0.00002 -0.00007 0.00019 -0.00030 0.00010 0.00014 0.00005 -0.00018 -0.00005 -0.00007 0.00020 -0.00009 0.00000 -0.00021 0.00010 -0.00002 0.00014 -0.00017 0.00002 -0.00015 0.00010 0.00005 -0.00004 0.00001 0.00003 -0.00006 0.00009 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00017 0.00013 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00009 -0.00038 0.00019 -0.00008 0.00002 -0.00009 -0.00003 0.00006 0.00012 0.00011 -0.00016 0.00002 0.00037 0.00043 0.00040 0.00158 0.00164 0.00162 0.00026 0.00047 0.00048 -0.00079 -0.00058 -0.00057 -0.00131 -0.00197 -0.00008 -0.00074 -0.00028 -0.00010 -0.00003 -0.00016 0.00003 0.00010 -0.00038 -0.00020 -0.00013 -0.00017 0.00009 -0.00028 -0.00002 -0.00037 -0.00011 -0.00080 -0.00057 -0.00102 -0.00079 -0.00099 -0.00076 0.00074 0.00051 0.00048 0.00025 -0.00038 -0.00035 -0.00013 -0.00009 -0.00039 -0.00038 -0.00017 -0.00016 -0.00009 -0.00007 -0.00012 -0.00010 -0.00004 -0.00005 -0.00006 -0.00006 0.00396 0.00317 0.00461 0.00382 0.00017 0.00017 0.00016 0.00016 -0.00159 -0.00151 -0.00161 -0.00073 -0.00065 -0.00075 0.00067 0.00003 -0.00021 -0.00084</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="160">2.41331 2.79217 2.79239 2.63030 2.91266 2.07738 2.09889 2.88062 2.09517 2.09166 2.88393 2.10222 2.08608 2.68587 2.67977 2.67862 2.66508 2.07380 2.66468 2.07381 2.86424 2.67450 2.07039 2.07023 2.86344 2.57126 2.09258 2.08428 2.08731 2.07164 2.07142 2.00063 2.20980 2.05847 1.91933 1.91062 1.89256 1.94507 1.90860 1.88664 1.93827 1.90297 1.91523 1.91835 1.92283 1.86464 1.96813 1.91566 1.87129 1.91334 1.94100 1.85039 2.09857 2.10453 2.08008 2.13274 2.06649 2.08390 2.11474 2.07795 2.09049 2.11272 2.08145 2.08900 2.11398 2.07940 2.08954 2.08687 2.09729 2.09902 2.08804 2.09581 2.09933 1.99955 2.12121 2.15422 1.93983 1.94688 1.91026 1.89380 1.86313 1.90782 2.11532 2.13061 2.03651 -1.10380 3.03691 0.98233 2.22373 0.08125 -1.97333 0.70351 -1.43511 2.84572 -2.60685 1.53771 -0.46465 2.88939 -0.27702 -0.06082 3.05596 0.89728 -1.21904 3.02742 3.01933 0.90300 -1.13372 -1.17904 2.98782 0.95110 -0.38234 2.76056 1.72493 -1.41535 -2.50806 0.63485 -0.14956 3.00369 1.99035 -1.13958 -2.25228 0.90097 0.00979 3.13961 -3.13310 -0.00328 3.13869 -0.00595 -0.00160 3.13695 3.13632 -0.01190 0.00605 3.14102 0.00379 -3.14142 -3.13473 0.00324 -0.00388 3.13618 -3.13881 0.00125 -0.80177 2.20702 2.36414 -0.91025 -0.00105 -3.14111 -3.13903 0.00410 -1.18538 2.98177 0.86822 2.09185 -0.02418 -2.13774 -3.01828 0.08064 -0.02149 3.07744</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">0.000122 0.000017 0.008738 0.002010</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">-2.545167e-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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 11 12 13 13 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">10 3 5 10 4 16 17 6 18 19 7 20 21 7 8 9 11 22 12 23 13 12 24 25 14 15 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.277 1.4776 1.4777 1.3919 1.5413 1.0993 1.1107 1.5244 1.1087 1.1068 1.5261 1.1124 1.1039 1.4213 1.4181 1.4175 1.4103 1.0974 1.4101 1.0974 1.5157 1.4153 1.0956 1.0955 1.5153 1.3606 1.1074 1.1029 1.1046 1.0963 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">3 3 5 2 2 2 4 4 16 3 3 3 6 6 18 2 2 2 7 7 20 4 4 7 5 5 6 6 6 11 7 7 12 1 1 2 8 8 12 9 9 11 10 10 14 13 13 13 26 26 27 13 13 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">5 10 10 4 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 7 8 8 6 9 9 11 22 22 12 23 23 2 13 13 12 24 24 11 25 25 14 15 15 26 27 28 27 28 28 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">114.6318 126.6012 117.9586 109.9637 109.4628 108.4326 111.4546 109.3575 108.1003 111.0434 109.0374 109.7348 109.9254 110.1643 106.8369 112.7573 109.7686 107.2158 109.6347 111.2056 106.0164 120.2418 120.5802 119.178 122.2002 118.396 119.4006 121.1665 119.0575 119.7758 121.0499 119.2594 119.6897 121.1203 119.151 119.7145 119.569 120.1653 120.2654 119.6351 120.0809 120.2839 114.5607 121.5582 123.417 111.1484 111.5469 109.4552 108.5083 106.7458 109.3037 121.1925 122.0841 116.6824</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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">5 5 5 10 10 10 3 3 3 10 10 10 3 3 5 5 2 2 2 16 16 16 17 17 17 3 3 18 18 19 19 2 2 20 20 21 21 4 4 8 8 4 4 7 7 5 5 6 6 6 6 22 22 7 7 23 23 1 1 2 2 8 8 24 24 10 10 10 15 15 15 10 10 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">3 3 3 3 3 3 5 5 5 5 5 5 10 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">4 16 17 4 16 17 7 20 21 7 20 21 1 13 1 13 6 18 19 6 18 19 6 18 19 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 14 15 14 15 9 25 9 25 26 27 28 26 27 28 29 30 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-63.264 173.9774 56.2601 127.3196 4.561 -113.1562 40.2935 -82.2523 163.02 -149.3162 88.138 -26.5897 165.6245 -15.7594 -3.4799 175.1361 51.4268 -69.8404 173.46 173.0038 51.7366 -64.9629 -67.5319 171.2009 54.5013 -21.8972 158.1633 98.8473 -81.0922 -143.68 36.3805 -8.5235 172.1312 114.0973 -65.248 -128.9893 51.6654 0.5184 179.8573 -179.5413 -0.2024 179.8557 -0.3206 -0.0845 179.7393 179.7207 -0.66 0.3566 179.9759 0.2223 -179.9858 -179.6002 0.1917 -0.2197 179.6927 -179.8374 0.075 -46.1652 126.2714 135.1914 -52.372 -0.0701 -179.9823 -179.8618 0.2259 -67.8265 170.9295 49.8376 119.8958 -1.3482 -122.4401 -172.973 4.6185 -1.2191</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.090069"
                                 y3="-1.815321"
                                 z3="0.573374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.998673"
                                 y3="-0.333443"
                                 z3="-0.773388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.706089"
                                 y3="1.075353"
                                 z3="-1.131775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.347168"
                                 y3="1.676461"
                                 z3="-0.186237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.188712"
                                 y3="-1.228272"
                                 z3="-0.849219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.538369"
                                 y3="0.773246"
                                 z3="-0.022381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.453295"
                                 y3="-0.600624"
                                 z3="-0.314017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.746252"
                                 y3="1.307328"
                                 z3="0.452691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.576827"
                                 y3="-1.420231"
                                 z3="-0.128481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.039083"
                                 y3="-0.688352"
                                 z3="0.108041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.859447"
                                 y3="0.484819"
                                 z3="0.633913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.774895"
                                 y3="-0.880904"
                                 z3="0.343179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.131564"
                                 y3="0.328923"
                                 z3="0.328669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.25613"
                                 y3="0.226929"
                                 z3="-0.643176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.074435"
                                 y3="1.176955"
                                 z3="1.354179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.637041"
                                 y3="1.681266"
                                 z3="-1.118406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.32967"
                                 y3="1.087938"
                                 z3="-2.181201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.101554"
                                 y3="1.860616"
                                 z3="0.814134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.657899"
                                 y3="2.671283"
                                 z3="-0.563803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.334482"
                                 y3="-1.509392"
                                 z3="-1.919507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.039472"
                                 y3="-2.177407"
                                 z3="-0.296224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.817157"
                                 y3="2.368661"
                                 z3="0.682952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.514966"
                                 y3="-2.48526"
                                 z3="-0.348881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.792748"
                                 y3="0.906317"
                                 z3="1.00268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.641329"
                                 y3="-1.523685"
                                 z3="0.486593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.905171"
                                 y3="0.273277"
                                 z3="-1.684004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.003889"
                                 y3="1.019155"
                                 z3="-0.507851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.780067"
                                 y3="-0.737202"
                                 z3="-0.523882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.856647"
                                 y3="1.887892"
                                 z3="1.580131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.254692"
                                 y3="1.211174"
                                 z3="2.058498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C13H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15NO/c1-10(2)13(15)14-8-7-11-5-3-4-6-12(11)9-14/h3-6H,1,7-9H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,8,9,4,3,5,13,6,7,10,2,1/CRV:1.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.1/rA:30O1NCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s6;s7;s1s2;s8;s9s11;s10;s13;s13;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4258685 0.3592246 0.3223584</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="180">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.0970 -87.4742 -89.9914</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.7549 5.2956 4.5128</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7572 -0.6200 -3.1372 -8.7549 5.2956 4.5128</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">13.3751 -1.3353 2.9726 27.4330 12.6979 4.9251 -0.7624 2.1947 -2.0834 -4.3680</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3349.2350 -774.5368 -377.3826 -15.6824 62.0884 21.7013 -14.1077 -51.2205 -25.8489 -714.7037 -707.9042 -194.7244 25.6104 -6.3009 9.2186</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>
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                              </property>
                           </atom>
                           <atom elementType="N"
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                                 y3="-0.158256"
                                 z3="-0.479268">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-0.588153"
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                                 z3="-0.883253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="1.782306"
                                 z3="0.02348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-1.127879"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-0.040649"
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                                 y3="2.769467"
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                                 x3="-0.075626"
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                                 z3="-0.026423">
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                                 y3="2.356239"
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                                 y3="-2.489757"
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                                 y3="0.076524"
                                 z3="-1.69893">
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                                 y3="-1.101588"
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                              </property>
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                                 x3="-4.072066"
                                 y3="1.926175"
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                              </property>
                           </atom>
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                                 id="a30"
                                 x3="-2.272577"
                                 y3="1.502649"
                                 z3="1.541547">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C13H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15NO/c1-10(2)13(15)14-8-7-11-5-3-4-6-12(11)9-14/h3-6H,1,7-9H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,8,9,4,3,5,13,6,7,10,2,1/CRV:1.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.1/rA:30O1NCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s6;s7;s1s2;s8;s9s11;s10;s13;s13;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.325008 0.000000 3.703602 1.477554 0.000000 4.715877 2.472601 1.541275 0.000000 2.753836 1.477655 2.487283 3.002426 0.000000 4.944387 2.865885 2.527209 1.524436 2.580838 0.000000 4.168448 2.501430 2.846744 2.554680 1.526117 1.421276 0.000000 6.305113 4.282068 3.828358 2.556271 3.867713 1.418100 2.448724 0.000000 5.076770 3.802739 4.246597 3.851620 2.529001 2.450987 1.417491 2.808503 0.000000 1.277046 1.391913 2.563802 3.652387 2.459562 4.177337 3.724193 5.574657 4.897974 0.000000 6.937583 5.153369 4.961620 3.859164 4.366357 2.463742 2.841082 1.410305 2.442350 6.417493 0.000000 6.409345 4.959739 5.129643 4.367110 3.839961 2.842681 2.461603 2.441723 1.410082 6.132501 1.415309 0.000000 2.411199 2.515196 3.046318 4.124369 3.860452 5.062047 4.946163 6.409161 6.226484 1.515690 7.439456 7.360444 0.000000 2.945158 3.710139 4.242307 5.502236 4.932385 6.433574 6.195579 7.812347 7.420613 2.550090 8.812115 8.639343 1.515349 0.000000 3.498548 3.099581 3.237039 3.894975 4.487711 5.029637 5.242375 6.232538 6.569081 2.511437 7.380842 7.526147 1.360635 2.533503 0.000000 3.933470 2.115200 1.099314 2.196242 3.420193 3.487784 3.912427 4.706097 5.323129 2.676352 5.932122 6.188816 2.566452 3.666908 2.582982 0.000000 4.214314 2.110580 1.110676 2.178062 2.705241 2.831730 3.027594 4.020557 4.290493 3.217670 5.045208 5.155273 3.805155 4.759662 4.191482 1.789068 0.000000 4.749097 2.796319 2.172451 1.108707 3.500678 2.169132 3.137234 3.011119 4.384238 3.683210 4.298864 4.857414 3.928057 5.398989 3.388680 2.475923 3.086245 0.000000 5.708048 3.426799 2.180075 1.106847 3.964478 2.170783 3.393643 2.725975 4.568187 4.582986 4.104302 4.859181 4.871060 6.165857 4.532326 2.568854 2.475569 1.779111 0.000000 3.103977 2.129060 2.936037 3.693234 1.112430 3.261031 2.169669 4.461901 2.860806 2.967541 4.840708 4.185476 4.362003 5.184479 5.185756 3.840973 2.735892 4.379695 4.495157 0.000000 2.333750 2.089898 3.388541 3.844770 1.103915 3.355664 2.183215 4.539705 2.789199 2.518233 4.862966 4.144890 3.998155 4.995140 4.683377 4.192541 3.746662 4.107897 4.884883 1.770250 0.000000 7.034458 4.910428 4.194060 2.749426 4.751155 2.174169 3.439720 1.097413 3.905899 6.173149 2.174962 3.436537 6.799734 8.222412 6.436395 4.896650 4.419249 3.062333 2.538053 5.361509 5.468071 0.000000 4.957638 4.149875 4.861198 4.728362 2.707195 3.442636 2.175828 3.905919 1.097418 5.048771 3.436374 2.173837 6.490867 7.549541 7.006992 5.918490 4.854688 5.240559 5.513699 2.808192 2.653753 5.003315 0.000000 8.018778 6.219609 5.938855 4.733087 5.461926 3.453999 3.936676 2.177651 3.437741 7.484353 1.095606 2.183230 8.457919 9.852769 8.316133 6.865189 6.001777 5.107830 4.813846 5.913663 5.937355 2.505834 4.344608 0.000000 7.192773 5.932392 6.187943 5.462620 4.705276 3.938187 3.451598 3.437409 2.176478 7.045444 2.183360 1.095523 8.333206 9.575929 8.543875 7.257478 6.166859 5.931806 5.934942 4.944344 4.871108 4.345525 2.502743 2.519960 0.000000 3.321527 3.826552 4.195936 5.616884 4.990858 6.544546 6.285347 7.934059 7.505977 2.892886 8.929404 8.740347 2.175637 1.107376 3.259411 3.628022 4.460485 5.717390 6.178634 5.021723 5.206824 8.352327 7.617284 9.976357 9.673553 0.000000 3.949492 4.604532 4.952409 6.107652 5.910582 7.179949 7.086238 8.513389 8.355003 3.500080 9.591193 9.520313 2.177252 1.102948 2.672140 4.201518 5.526702 5.879242 6.679207 6.225941 5.985121 8.818397 8.545160 10.600525 10.485496 1.793937 0.000000 2.611855 4.060640 4.895573 6.134243 5.058461 6.874710 6.431583 8.269334 7.530341 2.729389 9.146213 8.818274 2.152055 1.104568 3.251775 4.503537 5.399567 6.022586 6.911497 5.274070 4.896490 8.785942 7.510232 10.210395 9.682423 1.775164 1.800564 0.000000 4.408782 4.169914 4.164152 4.770391 5.577546 6.006126 6.311534 7.145057 7.646751 3.515554 8.344621 8.565451 2.144340 2.782341 1.096267 3.343457 5.064005 4.195016 5.260790 6.242195 5.764289 7.239881 8.101250 9.240353 9.592347 3.543284 2.460124 3.562672 0.000000 3.792697 2.944010 2.965632 3.195877 4.203340 4.292363 4.669784 5.383257 5.971792 2.761480 6.543184 6.795391 2.153424 3.538501 1.096134 2.528792 4.042171 2.480516 3.870097 5.057852 4.433691 5.535755 6.522032 7.428801 7.820379 4.204822 3.765179 4.165443 1.866147 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5464469 0.3279784 0.2854979</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= 176 176 176 178 178 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7260 NPrTT= 36945 LenC2= 6697 LenP2D= 22624.</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= 180 RedAO= T EigKep= 6.52D-04 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-633.194365671197</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.174791998523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019573672675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.370052006289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195260007766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.338744030100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.031307976189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.470019548746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131275518646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.492177041315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022157492569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.493267946370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001090905055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.493448181344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180234975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.493466097516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017916171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.493468255106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002157590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.493413822526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000054432580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.493414102785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000280259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.493414120896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.493414291808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.493414302377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.493414303317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.493414303405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.493414303417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-633.493414303</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">6.308397542899e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.396215920974e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.170731443994e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=135772945.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117970 IEndB=      117970 NGot=   402653184 MDV=   269845020</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   269845020 LenY=   269812179</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=  16290 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.33111478e-01 1.24099201e+00 -6.65993229e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009188773 -0.064181345 0.032284637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005978133 0.007937187 0.009757810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005473218 0.001608740 -0.009149315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007462161 0.008101145 0.001515209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012205898 -0.010588830 -0.008134763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001524805 0.004458695 -0.000826893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003847022 -0.001782977 -0.001592070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002337140 0.002375823 0.001277709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000620343 -0.004672223 -0.000949147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013109541 0.047860808 -0.032464902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009156594 0.005633169 0.004090667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007903574 -0.007469471 0.000800690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007406265 -0.009875331 -0.012633534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013729062 -0.000730008 -0.005540989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000360107 0.014886224 0.017728341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003784644 -0.005058973 0.001263507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000102339 -0.000306493 0.004128707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002442551 -0.000387895 -0.002206870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000386444 -0.000934858 -0.000235749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000180514 -0.000010664 0.003204077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001655465 0.010771896 -0.004849338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000535983 0.005835676 0.000757420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001058337 -0.005001377 -0.001207014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004489728 0.001832853 0.001669271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004050471 -0.002964836 0.000779871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002273019 -0.000671717 -0.004400407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002205804 0.003650896 0.001852281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000195361 -0.002804381 -0.000737938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011091959 0.005664304 -0.001026351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010086822 -0.003176036 0.004845084</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064181345</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011355966</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">-633.505695381973</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.505999844799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000304462826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.505998218352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001626447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.506001069276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002850924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.505938110541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000062958735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.505937467207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000643334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.505938406926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000939718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.505938433362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.505938458938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.505938461494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.505938461534</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">-633.505938461540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-633.505938462</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">6.302500254613e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.361562724234e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.153735401839e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=135772945.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117970 IEndB=      117970 NGot=   402653184 MDV=   269845020</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   269845020 LenY=   269812179</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=  16290 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="180">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180</array>
                     <array dataType="xsd:string" dictRef="x:label" size="180">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="180">-18.727183 -14.033606 -9.995205 -9.941540 -9.935440 -9.926336 -9.919531 -9.918960 -9.912105 -9.907854 -9.907535 -9.906984 -9.906973 -9.902125 -9.890430 -0.940964 -0.859528 -0.782714 -0.732769 -0.720577 -0.699382 -0.668017 -0.630160 -0.619425 -0.590096 -0.552451 -0.547380 -0.514210 -0.482942 -0.457023 -0.442023 -0.431012 -0.427281 -0.402844 -0.398988 -0.393121 -0.386147 -0.372568 -0.368556 -0.360312 -0.357280 -0.346331 -0.342108 -0.327422 -0.322143 -0.315064 -0.307089 -0.299968 -0.295023 -0.232422 -0.225459 -0.218307 -0.206653 -0.195221 -0.057466 -0.042197 -0.036269 0.004476 0.074035 0.084638 0.088383 0.093219 0.103910 0.109480 0.112902 0.126306 0.131478 0.136537 0.140035 0.143383 0.147405 0.152824 0.160893 0.165465 0.174656 0.176914 0.189319 0.193145 0.200417 0.209518 0.221166 0.222379 0.229218 0.239920 0.245900 0.255602 0.259507 0.275515 0.285018 0.287734 0.303210 0.314604 0.320595 0.326304 0.326789 0.336687 0.343135 0.349206 0.355804 0.364197 0.370100 0.382404 0.392402 0.399049 0.410687 0.412353 0.418577 0.424292 0.428076 0.442885 0.450418 0.459335 0.471511 0.474796 0.495806 0.499378 0.516005 0.531502 0.553248 0.554342 0.569976 0.582824 0.613501 0.623113 0.630800 0.653169 0.668169 0.703490 0.720781 0.746421 0.757783 0.769902 0.781388 0.825617 0.855449 0.878339 0.901609 0.918648 0.924071 0.935315 0.948589 0.957654 0.984537 0.993951 1.025215 1.045686 1.066591 1.079753 1.082349 1.097815 1.111776 1.138551 1.159087 1.184279 1.194573 1.203079 1.224329 1.253977 1.288420 1.301682 1.359462 1.440735 1.461802 1.501191 1.700346 22.309024 22.372369 22.525333 22.557371 22.572138 22.577068 22.617938 22.629384 22.661855 22.686616 22.695351 22.702872 22.788468 31.504316 41.568888</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="180">29.117741 22.046320 15.957222 15.957959 15.956719 15.955984 15.954517 15.954601 15.956192 15.955767 15.955592 15.954712 15.955160 15.955468 15.955930 2.382366 2.033905 1.534755 1.550533 1.507508 1.590042 1.612983 1.522182 1.564615 1.530766 1.520824 1.409228 1.479694 1.320041 1.199196 1.103060 1.238644 1.306195 1.293049 1.238769 1.231199 1.266193 1.217483 1.183014 1.484330 1.255567 1.274293 1.278868 1.195595 1.772248 1.330639 1.218588 1.482991 1.473629 1.253316 1.215291 1.216542 1.993225 2.253759 1.648109 1.370119 1.435287 1.870663 1.209810 1.452145 1.450712 1.352350 1.283346 1.247264 1.290074 1.228936 1.217834 1.221262 1.165458 1.289219 1.247409 1.344525 1.162632 1.271832 1.114959 1.090009 1.226849 1.283540 1.512352 1.197415 1.673968 1.072638 1.196642 1.421176 1.242298 1.361131 1.440204 1.232916 1.356560 1.889901 1.382738 1.495798 1.774181 1.692402 1.740807 1.804334 1.735279 1.629926 2.373211 1.442010 1.607757 1.737586 1.538709 1.838138 2.122627 2.000365 2.475054 2.267292 2.147274 1.742133 1.713960 2.392169 1.913950 2.115610 2.311573 2.151274 1.792152 1.942110 1.935800 2.258518 3.259939 2.014846 1.996223 3.055052 2.239472 2.078665 2.183173 2.444985 2.372465 2.394261 2.334830 2.445309 2.437407 2.639558 2.665519 2.932596 2.854907 2.999404 2.948414 2.946720 3.003007 2.900190 2.946950 2.995777 2.945034 2.911009 2.873952 2.658026 2.635345 2.665902 2.669536 2.611296 2.673517 2.694929 2.687584 2.703584 3.081112 2.727197 2.690128 2.744644 3.006782 2.964818 2.888740 3.578548 5.162362 57.409855 57.408532 57.410927 57.396170 57.396883 57.403754 57.401533 57.399966 57.396165 57.393709 57.388777 57.395006 57.384171 80.073061 105.844417</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.302500254613D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2739.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T09:53:31.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.228190 -0.137787 -0.437589 -0.528997 -0.522777 0.311343 0.277835 -0.398104 -0.373291 0.088709 -0.243302 -0.248315 0.406047 -0.823052 -0.707367 0.240202 0.227802 0.233367 0.223660 0.236406 0.275812 0.239129 0.239071 0.231247 0.232281 0.231586 0.232697 0.254789 0.236418 0.230371</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="49">-9.92634 -9.91953 -9.91896 -9.91211 -9.90785 -9.90753 -9.90698 -9.90697 -9.90213 -9.89043 -0.94096 -0.85953 -0.78271 -0.73277 -0.72058 -0.69938 -0.66802 -0.63016 -0.61943 -0.59010 -0.55245 -0.54738 -0.51421 -0.48294 -0.45702 -0.44202 -0.43101 -0.42728 -0.40284 -0.39899 -0.39312 -0.38615 -0.37257 -0.36856 -0.36031 -0.35728 -0.34633 -0.34211 -0.32742 -0.32214 -0.31506 -0.30709 -0.29997 -0.29502 -0.23242 -0.22546 -0.21831 -0.20665 -0.19522</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.05747 -0.04220 -0.03627 0.00448 0.07403 0.08464 0.08838 0.09322 0.10391 0.10948 0.11290 0.12631 0.13148 0.13654 0.14003 0.14338 0.14741 0.15282 0.16089 0.16546 0.17466 0.17691 0.18932 0.19315 0.20042 0.20952 0.22117 0.22238 0.22922 0.23992 0.24590 0.25560 0.25951 0.27551 0.28502 0.28773 0.30321 0.31460 0.32060 0.32630 0.32679 0.33669 0.34313 0.34921 0.35580 0.36420 0.37010 0.38240 0.39240 0.39905 0.41069 0.41235 0.41858 0.42429 0.42808 0.44289 0.45042 0.45934 0.47151 0.47480 0.49581 0.49938 0.51601 0.53150 0.55325 0.55434 0.56998 0.58282 0.61350 0.62311 0.63080 0.65317 0.66817 0.70349 0.72078 0.74642 0.75778 0.76990 0.78139 0.82562 0.85545 0.87834 0.90161 0.91865 0.92407 0.93532 0.94859 0.95765 0.98454 0.99395 1.02521 1.04569 1.06659 1.07975 1.08235 1.09782 1.11178 1.13855 1.15909 1.18428 1.19457 1.20308 1.22433 1.25398 1.28842 1.30168 1.35946 1.44074 1.46180 1.50119 1.70035 22.30902 22.37237 22.52533 22.55737 22.57214 22.57707 22.61794 22.62938 22.66185 22.68662 22.69535 22.70287 22.78847 31.50432 41.56889</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="180">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="180">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="180">-18.72718 -14.03361 -9.99520 -9.94154 -9.93544 -9.92634 -9.91953 -9.91896 -9.91211 -9.90785 -9.90753 -9.90698 -9.90697 -9.90213 -9.89043 -0.94096 -0.85953 -0.78271 -0.73277 -0.72058 -0.69938 -0.66802 -0.63016 -0.61943 -0.59010 -0.55245 -0.54738 -0.51421 -0.48294 -0.45702 -0.44202 -0.43101 -0.42728 -0.40284 -0.39899 -0.39312 -0.38615 -0.37257 -0.36856 -0.36031 -0.35728 -0.34633 -0.34211 -0.32742 -0.32214 -0.31506 -0.30709 -0.29997 -0.29502 -0.23242 -0.22546 -0.21831 -0.20665 -0.19522 -0.05747 -0.04220 -0.03627 0.00448 0.07403 0.08464 0.08838 0.09322 0.10391 0.10948 0.11290 0.12631 0.13148 0.13654 0.14003 0.14338 0.14741 0.15282 0.16089 0.16546 0.17466 0.17691 0.18932 0.19315 0.20042 0.20952 0.22117 0.22238 0.22922 0.23992 0.24590 0.25560 0.25951 0.27551 0.28502 0.28773 0.30321 0.31460 0.32060 0.32630 0.32679 0.33669 0.34313 0.34921 0.35580 0.36420 0.37010 0.38240 0.39240 0.39905 0.41069 0.41235 0.41858 0.42429 0.42808 0.44289 0.45042 0.45934 0.47151 0.47480 0.49581 0.49938 0.51601 0.53150 0.55325 0.55434 0.56998 0.58282 0.61350 0.62311 0.63080 0.65317 0.66817 0.70349 0.72078 0.74642 0.75778 0.76990 0.78139 0.82562 0.85545 0.87834 0.90161 0.91865 0.92407 0.93532 0.94859 0.95765 0.98454 0.99395 1.02521 1.04569 1.06659 1.07975 1.08235 1.09782 1.11178 1.13855 1.15909 1.18428 1.19457 1.20308 1.22433 1.25398 1.28842 1.30168 1.35946 1.44074 1.46180 1.50119 1.70035 22.30902 22.37237 22.52533 22.55737 22.57214 22.57707 22.61794 22.62938 22.66185 22.68662 22.69535 22.70287 22.78847 31.50432 41.56889</array>
                        <matrix cols="180"
                                dataType="xsd:double"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.287321 -0.132464 -0.437829 -0.524637 -0.486259 0.289809 0.263493 -0.395943 -0.360242 0.137448 -0.240059 -0.246438 0.344682 -0.801734 -0.669783 0.255360 0.234665 0.227737 0.222161 0.237398 0.278579 0.232828 0.234518 0.228471 0.229347 0.222805 0.219101 0.269931 0.229693 0.224682</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">5.39254957e-01 1.34677839e+00 -3.40161189e-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">1.3706 3.4232 -0.8646</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7874</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.0410 -88.4382 -90.0564</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.7313 2.5947 2.3012</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4709 -0.9263 -2.5445 -9.7313 2.5947 2.3012</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">20.4827 -0.1659 9.7649 33.6123 16.3766 12.2324 -6.0435 -2.2324 7.4894 0.7881</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3767.3739 -825.0539 -273.2228 -63.3198 -17.1160 -18.7094 -47.3904 -90.5590 -52.8700 -818.8391 -774.5173 -182.4373 12.3412 -38.2822 6.7304</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">-633.5059385</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.897E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.54E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.5805206,-0.6887129,-1.8918077,-7.2350055,1.9291047,1.710914</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H15N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.539255 1.3467784 -0.3401612</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.40553463"
                        y3="-1.90947468"
                        z3="-0.10899352">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000030760 -0.000001904 0.000004320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000042125 0.000043377 -0.000010156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000035952 -0.000037356 0.000000721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000058034 -0.000021534 -0.000010380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006037 -0.000013403 0.000034312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005801 0.000068133 0.000015179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015522 -0.000072884 -0.000005499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000017403 -0.000008075 -0.000009416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000013976 0.000014315 0.000005798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000089478 -0.000012595 0.000014966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003124 -0.000021876 0.000000915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004718 0.000019090 0.000002635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000110434 0.000006823 -0.000079569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000024896 -0.000019058 0.000008864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000042429 0.000016040 -0.000011792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000011971 0.000015963 0.000011793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002183 0.000008139 -0.000000845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005828 -0.000011842 0.000004014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001645 0.000006738 0.000003901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000878 0.000019531 -0.000008965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005771 0.000004248 0.000000860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001159 -0.000003306 -0.000002494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005283 0.000000716 0.000004631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000334 -0.000004920 -0.000004776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003017 -0.000002433 0.000006638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000825 0.000016512 0.000015811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002687 0.000004269 -0.000000322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000010640 0.000002330 0.000002924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002441 -0.000001633 0.000008430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000018747 -0.000013402 -0.000002500</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.92169128"
                        y3="-0.15825592"
                        z3="-0.47926797"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.58815308"
                        y3="1.22330594"
                        z3="-0.88325283"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.52579606"
                        y3="1.78230631"
                        z3="0.02347996"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.183016"
                        y3="-1.12787884"
                        z3="-0.63065207"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.70961289"
                        y3="0.824171"
                        z3="0.09026949"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.53442042"
                        y3="-0.55256224"
                        z3="-0.21622403"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.99651198"
                        y3="1.29203662"
                        z3="0.45904991"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.64808948"
                        y3="-1.42709869"
                        z3="-0.15135583"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.18825715"
                        y3="-0.65317549"
                        z3="-0.18213565"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.09960072"
                        y3="0.41600188"
                        z3="0.52773974"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.92368852"
                        y3="-0.95404538"
                        z3="0.21931845"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3262572"
                        y3="0.31003697"
                        z3="0.09079989"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.62795999"
                        y3="-0.04064863"
                        z3="-0.60120556"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.21148519"
                        y3="1.30532433"
                        z3="1.01142965"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.49284088"
                        y3="1.84628692"
                        z3="-0.83935873"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.2322485"
                        y3="1.20536268"
                        z3="-1.93520826"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.11564911"
                        y3="1.94758943"
                        z3="1.04018645"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.85473022"
                        y3="2.76946695"
                        z3="-0.35391296"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.2336762"
                        y3="-1.47892965"
                        z3="-1.68502269"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.07562576"
                        y3="-2.01480589"
                        z3="-0.02642295"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.13045035"
                        y3="2.35623918"
                        z3="0.69110089"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.51010875"
                        y3="-2.48975657"
                        z3="-0.38809358"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.08665003"
                        y3="0.79508764"
                        z3="0.81475828"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.7724189"
                        y3="-1.6449466"
                        z3="0.26915005"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.5410564"
                        y3="0.07652433"
                        z3="-1.69892999"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.45869127"
                        y3="0.592102"
                        z3="-0.24623052"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.8706757"
                        y3="-1.1015881"
                        z3="-0.4126139"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.07206558"
                        y3="1.92617528"
                        z3="1.286652"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.27257703"
                        y3="1.50264922"
                        z3="1.5415473"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H15NO/c1-10(2)13(15)14-8-7-11-5-3-4-6-12(11)9-14/h3-6H,1,7-9H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,8,9,4,3,5,13,6,7,10,2,1/CRV:1.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.1/rA:30O1NCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s6;s7;s1s2;s8;s9s11;s10;s13;s13;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s14;s14;s14;s15;s15;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260096</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H15NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.40553"
                        y3="-1.90948"
                        z3="-0.10899"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.92169"
                        y3="-0.15826"
                        z3="-0.47927"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.58815"
                        y3="1.22331"
                        z3="-0.88325"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.5258"
                        y3="1.78231"
                        z3="0.02348"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.18302"
                        y3="-1.12788"
                        z3="-0.63065"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.70961"
                        y3="0.82417"
                        z3="0.09027"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.53442"
                        y3="-0.55256"
                        z3="-0.21622"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.99651"
                        y3="1.29204"
                        z3="0.45905"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.64809"
                        y3="-1.4271"
                        z3="-0.15136"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.18826"
                        y3="-0.65318"
                        z3="-0.18214"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.0996"
                        y3="0.4160"
                        z3="0.52774"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.92369"
                        y3="-0.95405"
                        z3="0.21932"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.32626"
                        y3="0.31004"
                        z3="0.0908"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.62796"
                        y3="-0.04065"
                        z3="-0.60121"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.21149"
                        y3="1.30532"
                        z3="1.01143"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.49284"
                        y3="1.84629"
                        z3="-0.83936"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.23225"
                        y3="1.20536"
                        z3="-1.93521"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.11565"
                        y3="1.94759"
                        z3="1.04019"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.85473"
                        y3="2.76947"
                        z3="-0.35391"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.23368"
                        y3="-1.47893"
                        z3="-1.68502"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.07563"
                        y3="-2.01481"
                        z3="-0.02642"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.13045"
                        y3="2.35624"
                        z3="0.6911"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.51011"
                        y3="-2.48976"
                        z3="-0.38809"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.08665"
                        y3="0.79509"
                        z3="0.81476"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.77242"
                        y3="-1.64495"
                        z3="0.26915"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.54106"
                        y3="0.07652"
                        z3="-1.69893"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.45869"
                        y3="0.5921"
                        z3="-0.24623"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.87068"
                        y3="-1.10159"
                        z3="-0.41261"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.07207"
                        y3="1.92618"
                        z3="1.28665"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.27258"
                        y3="1.50265"
                        z3="1.54155"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C13H15NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</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/C13H15NO/c1-10(2)13(15)14-8-7-11-5-3-4-6-12(11)9-14/h3-6H,1,7-9H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,8,9,4,3,5,13,6,7,10,2,1/CRV:1.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.1/rA:30O1NCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s6;s7;s1s2;s8;s9s11;s10;s13;s13;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s14;s14;s14;s15;s15;/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-21408.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=000260096-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">000260096</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000318 0.000066 0.034582 0.013224</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">-4.998387e-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">944.0713311181</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">420</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.405535"
                                 y3="-1.909475"
                                 z3="-0.108994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.921691"
                                 y3="-0.158256"
                                 z3="-0.479268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.588153"
                                 y3="1.223306"
                                 z3="-0.883253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.525796"
                                 y3="1.782306"
                                 z3="0.02348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.183016"
                                 y3="-1.127879"
                                 z3="-0.630652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.709613"
                                 y3="0.824171"
                                 z3="0.090269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.53442"
                                 y3="-0.552562"
                                 z3="-0.216224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.996512"
                                 y3="1.292037"
                                 z3="0.45905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.648089"
                                 y3="-1.427099"
                                 z3="-0.151356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.188257"
                                 y3="-0.653175"
                                 z3="-0.182136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.099601"
                                 y3="0.416002"
                                 z3="0.52774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.923689"
                                 y3="-0.954045"
                                 z3="0.219318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.326257"
                                 y3="0.310037"
                                 z3="0.0908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.62796"
                                 y3="-0.040649"
                                 z3="-0.601206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.211485"
                                 y3="1.305324"
                                 z3="1.01143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.492841"
                                 y3="1.846287"
                                 z3="-0.839359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.232249"
                                 y3="1.205363"
                                 z3="-1.935208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.115649"
                                 y3="1.947589"
                                 z3="1.040186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.85473"
                                 y3="2.769467"
                                 z3="-0.353913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.233676"
                                 y3="-1.47893"
                                 z3="-1.685023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.075626"
                                 y3="-2.014806"
                                 z3="-0.026423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.13045"
                                 y3="2.356239"
                                 z3="0.691101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.510109"
                                 y3="-2.489757"
                                 z3="-0.388094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.08665"
                                 y3="0.795088"
                                 z3="0.814758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.772419"
                                 y3="-1.644947"
                                 z3="0.26915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.541056"
                                 y3="0.076524"
                                 z3="-1.69893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.458691"
                                 y3="0.592102"
                                 z3="-0.246231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.870676"
                                 y3="-1.101588"
                                 z3="-0.412614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.072066"
                                 y3="1.926175"
                                 z3="1.286652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.272577"
                                 y3="1.502649"
                                 z3="1.541547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C13H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15NO/c1-10(2)13(15)14-8-7-11-5-3-4-6-12(11)9-14/h3-6H,1,7-9H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,8,9,4,3,5,13,6,7,10,2,1/CRV:1.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.1/rA:30O1NCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s6;s7;s1s2;s8;s9s11;s10;s13;s13;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.325008 0.000000 3.703602 1.477554 0.000000 4.715877 2.472601 1.541275 0.000000 2.753837 1.477655 2.487284 3.002426 0.000000 4.944388 2.865885 2.527208 1.524436 2.580838 0.000000 4.168448 2.501430 2.846744 2.554680 1.526117 1.421276 0.000000 6.305114 4.282068 3.828358 2.556271 3.867713 1.418100 2.448725 0.000000 5.076770 3.802738 4.246597 3.851620 2.529000 2.450987 1.417491 2.808504 0.000000 1.277047 1.391913 2.563802 3.652387 2.459562 4.177337 3.724192 5.574657 4.897974 0.000000 6.937584 5.153369 4.961621 3.859164 4.366358 2.463742 2.841083 1.410305 2.442351 6.417493 0.000000 6.409346 4.959739 5.129643 4.367110 3.839961 2.842682 2.461603 2.441723 1.410083 6.132501 1.415308 0.000000 2.411199 2.515197 3.046318 4.124369 3.860452 5.062047 4.946162 6.409161 6.226483 1.515690 7.439456 7.360444 0.000000 2.945158 3.710139 4.242308 5.502236 4.932385 6.433575 6.195579 7.812347 7.420613 2.550090 8.812115 8.639343 1.515349 0.000000 3.498548 3.099581 3.237039 3.894974 4.487711 5.029637 5.242374 6.232538 6.569080 2.511437 7.380842 7.526148 1.360635 2.533503 0.000000 3.933471 2.115200 1.099315 2.196242 3.420193 3.487785 3.912427 4.706097 5.323129 2.676351 5.932123 6.188817 2.566452 3.666908 2.582982 0.000000 4.214314 2.110580 1.110675 2.178062 2.705241 2.831730 3.027594 4.020557 4.290493 3.217669 5.045208 5.155274 3.805155 4.759662 4.191481 1.789067 0.000000 4.749097 2.796319 2.172450 1.108707 3.500677 2.169132 3.137233 3.011119 4.384238 3.683209 4.298864 4.857414 3.928056 5.398989 3.388680 2.475922 3.086244 0.000000 5.708048 3.426798 2.180075 1.106847 3.964479 2.170783 3.393643 2.725975 4.568187 4.582985 4.104302 4.859181 4.871059 6.165857 4.532326 2.568854 2.475568 1.779111 0.000000 3.103977 2.129060 2.936038 3.693234 1.112430 3.261031 2.169669 4.461902 2.860806 2.967541 4.840709 4.185477 4.362003 5.184478 5.185756 3.840973 2.735892 4.379695 4.495157 0.000000 2.333750 2.089898 3.388541 3.844770 1.103915 3.355665 2.183216 4.539706 2.789199 2.518233 4.862967 4.144891 3.998154 4.995139 4.683376 4.192541 3.746662 4.107897 4.884883 1.770250 0.000000 7.034458 4.910427 4.194060 2.749425 4.751155 2.174169 3.439720 1.097412 3.905900 6.173148 2.174962 3.436537 6.799733 8.222412 6.436394 4.896650 4.419249 3.062332 2.538053 5.361510 5.468071 0.000000 4.957639 4.149875 4.861198 4.728363 2.707196 3.442636 2.175829 3.905919 1.097418 5.048772 3.436375 2.173837 6.490867 7.549541 7.006993 5.918490 4.854689 5.240559 5.513700 2.808192 2.653754 5.003315 0.000000 8.018779 6.219608 5.938855 4.733087 5.461926 3.453999 3.936677 2.177651 3.437742 7.484353 1.095605 2.183230 8.457919 9.852769 8.316133 6.865189 6.001777 5.107830 4.813846 5.913664 5.937355 2.505834 4.344609 0.000000 7.192774 5.932391 6.187943 5.462621 4.705276 3.938188 3.451598 3.437409 2.176479 7.045444 2.183361 1.095523 8.333206 9.575929 8.543875 7.257478 6.166860 5.931806 5.934943 4.944344 4.871109 4.345526 2.502743 2.519960 0.000000 3.321527 3.826552 4.195936 5.616883 4.990858 6.544545 6.285346 7.934058 7.505976 2.892886 8.929404 8.740346 2.175637 1.107375 3.259411 3.628021 4.460485 5.717389 6.178634 5.021722 5.206823 8.352326 7.617284 9.976356 9.673552 0.000000 3.949491 4.604532 4.952409 6.107652 5.910581 7.179949 7.086237 8.513389 8.355002 3.500080 9.591193 9.520313 2.177252 1.102948 2.672140 4.201517 5.526701 5.879241 6.679206 6.225941 5.985121 8.818396 8.545160 10.600524 10.485496 1.793937 0.000000 2.611855 4.060640 4.895573 6.134243 5.058462 6.874710 6.431582 8.269334 7.530341 2.729389 9.146213 8.818274 2.152055 1.104568 3.251775 4.503537 5.399567 6.022586 6.911497 5.274071 4.896490 8.785942 7.510233 10.210395 9.682423 1.775164 1.800564 0.000000 4.408783 4.169915 4.164152 4.770392 5.577546 6.006127 6.311534 7.145058 7.646751 3.515554 8.344622 8.565452 2.144340 2.782341 1.096268 3.343457 5.064005 4.195016 5.260790 6.242196 5.764289 7.239881 8.101250 9.240353 9.592348 3.543284 2.460124 3.562672 0.000000 3.792697 2.944009 2.965632 3.195877 4.203340 4.292363 4.669783 5.383257 5.971792 2.761480 6.543184 6.795392 2.153423 3.538501 1.096134 2.528792 4.042171 2.480516 3.870096 5.057852 4.433691 5.535754 6.522032 7.428801 7.820379 4.204821 3.765178 4.165443 1.866147 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H15NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.302806"
                                 y3="-1.915744"
                                 z3="-0.424612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.847194"
                                 y3="-0.265509"
                                 z3="0.32611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.540295"
                                 y3="1.019209"
                                 z3="0.988285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.612725"
                                 y3="1.728692"
                                 z3="0.2516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.253958"
                                 y3="-1.250511"
                                 z3="0.352587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.803229"
                                 y3="0.794091"
                                 z3="0.069592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.620629"
                                 y3="-0.614711"
                                 z3="0.113836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.10384"
                                 y3="1.316199"
                                 z3="-0.14679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.74055"
                                 y3="-1.467182"
                                 z3="-0.054546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.09564"
                                 y3="-0.694082"
                                 z3="-0.115623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.213383"
                                 y3="0.462983"
                                 z3="-0.319702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.029939"
                                 y3="-0.939589"
                                 z3="-0.272391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.224225"
                                 y3="0.306678"
                                 z3="-0.264262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.555613"
                                 y3="-0.158474"
                                 z3="0.290104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.070788"
                                 y3="1.451391"
                                 z3="-0.983579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.445017"
                                 y3="1.643139"
                                 z3="1.014396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.234814"
                                 y3="0.810368"
                                 z3="2.035503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.250636"
                                 y3="2.076284"
                                 z3="-0.736986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.918293"
                                 y3="2.63031"
                                 z3="0.816244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.256122"
                                 y3="-1.786319"
                                 z3="1.327475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.028896"
                                 y3="-2.012845"
                                 z3="-0.413456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.243274"
                                 y3="2.404317"
                                 z3="-0.176281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.596848"
                                 y3="-2.554613"
                                 z3="-0.020365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.211045"
                                 y3="0.884091"
                                 z3="-0.486105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.883576"
                                 y3="-1.613202"
                                 z3="-0.405511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.521689"
                                 y3="-0.241711"
                                 z3="1.393825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.371696"
                                 y3="0.530958"
                                 z3="0.015899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.783681"
                                 y3="-1.167052"
                                 z3="-0.098258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.920424"
                                 y3="2.114829"
                                 z3="-1.183006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.10871"
                                 y3="1.737786"
                                 z3="-1.423912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C13H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15NO/c1-10(2)13(15)14-8-7-11-5-3-4-6-12(11)9-14/h3-6H,1,7-9H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,8,9,4,3,5,13,6,7,10,2,1/CRV:1.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,15.1/rA:30O1NCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s6;s7;s1s2;s8;s9s11;s10;s13;s13;s3;s3;s4;s4;s5;s5;s8;s9;s11;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5464468 0.3279784 0.2854979</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= 7260 NPrTT= 36945 LenC2= 6697 LenP2D= 22624.</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= 180 RedAO= T EigKep= 6.52D-04 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 176 176 176 176 177 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-633.214590953918</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.121173965429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.093416988488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.362629202678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241455237248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.428043762339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065414559661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.494973537256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066929774917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.504941671114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009968133859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.505795655865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000853984750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.505902229312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106573448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.505911492284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009262971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.505909328480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002163804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.505909349772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.505909555311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000205539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.505909666066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.505909701023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.505909702562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.505909702603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.505909702627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.505909702627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-633.505909703</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">6.302502249770e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.361562939775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.153735473977e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=135773245.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      118270 IEndB=      118270 NGot=   402653184 MDV=   269844720</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   269844720 LenY=   269811879</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=  16290 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652700 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=135663850.</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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 7.32D-15 1.08D-09 XBig12= 3.17D+02 8.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 7.32D-15 1.08D-09 XBig12= 1.06D+02 2.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 7.32D-15 1.08D-09 XBig12= 3.34D-01 5.60D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 7.32D-15 1.08D-09 XBig12= 9.35D-05 7.26D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 7.32D-15 1.08D-09 XBig12= 9.64D-09 1.34D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.32D-15 1.08D-09 XBig12= 8.96D-13 7.30D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.32D-15 1.08D-09 XBig12= 5.23D-16 2.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 419 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 144.78 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">194.085 -0.185 152.401 3.737 -6.054 87.848</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">299.921 -16.393 333.396 7.385 -14.256 151.059</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">PT1533.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T10:00:30.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.72718 -14.03361 -9.99520 -9.94153 -9.93544 -9.92633 -9.91953 -9.91896 -9.91210 -9.90785 -9.90753 -9.90698 -9.90698 -9.90212 -9.89043 -0.94096 -0.85953 -0.78271 -0.73277 -0.72057 -0.69938 -0.66802 -0.63016 -0.61942 -0.59010 -0.55245 -0.54738 -0.51421 -0.48294 -0.45702 -0.44202 -0.43101 -0.42728 -0.40284 -0.39899 -0.39312 -0.38614 -0.37257 -0.36856 -0.36031 -0.35728 -0.34633 -0.34211 -0.32742 -0.32214 -0.31506 -0.30709 -0.29997 -0.29502 -0.23242 -0.22546 -0.21831 -0.20665 -0.19522</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.05747 -0.04220 -0.03627 0.00447 0.07404 0.08465 0.08839 0.09323 0.10392 0.10948 0.11291 0.12631 0.13148 0.13654 0.14003 0.14338 0.14740 0.15283 0.16091 0.16548 0.17466 0.17692 0.18934 0.19314 0.20042 0.20951 0.22117 0.22238 0.22924 0.23994 0.24589 0.25560 0.25951 0.27553 0.28504 0.28774 0.30320 0.31462 0.32061 0.32631 0.32681 0.33672 0.34315 0.34920 0.35582 0.36421 0.37011 0.38242 0.39241 0.39903 0.41068 0.41233 0.41859 0.42432 0.42809 0.44290 0.45042 0.45935 0.47157 0.47483 0.49580 0.49940 0.51603 0.53154 0.55327 0.55436 0.56999 0.58284 0.61354 0.62312 0.63082 0.65320 0.66818 0.70351 0.72079 0.74644 0.75783 0.76991 0.78139 0.82563 0.85551 0.87835 0.90163 0.91865 0.92408 0.93532 0.94860 0.95768 0.98455 0.99395 1.02522 1.04570 1.06661 1.07976 1.08236 1.09782 1.11177 1.13855 1.15910 1.18429 1.19460 1.20308 1.22440 1.25399 1.28842 1.30168 1.35950 1.44074 1.46181 1.50118 1.70036 22.30903 22.37237 22.52534 22.55738 22.57214 22.57707 22.61794 22.62939 22.66186 22.68662 22.69535 22.70287 22.78847 31.50432 41.56889</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.287412 -0.132456 -0.437620 -0.524550 -0.486351 0.289787 0.263430 -0.395955 -0.360220 0.137475 -0.239983 -0.246448 0.344855 -0.801761 -0.669856 0.255279 0.234604 0.227708 0.222131 0.237380 0.278558 0.232877 0.234507 0.228458 0.229354 0.222792 0.219102 0.269927 0.229683 0.224704</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.287412 -0.132456 0.052262 -0.074711 0.029587 0.289787 0.263430 -0.163077 -0.125712 0.137475 -0.011525 -0.017094 0.344855 -0.089940 -0.215470</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">-5.15650138e-01 1.26106084e+00 6.03180602e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.94084729e+02 -1.84500255e-01 1.52400684e+02 3.73676987e+00 -6.05435548e+00 8.78477813e+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">-16.8117 -9.9313 -4.0572 -0.0006 -0.0005 -0.0003 29.1502 55.7438 63.5837</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">28.7909 55.6574 63.5038 91.3393 154.4218 163.7102 198.2967 229.5888 245.8680 262.7104 334.4638 342.6603 361.3265 411.8212 428.4558 456.5693 498.6183 542.3573 553.1575 582.8315 616.7866 659.7233 703.7744 719.6275 727.9274 754.7578 761.8675 821.0712 869.1453 904.8185 928.7612 939.2741 950.0037 960.5215 983.5382 988.0406 997.1017 1015.1354 1037.9958 1053.8169 1058.3428 1111.0511 1165.7728 1171.7100 1175.1657 1193.9631 1200.2924 1225.9490 1237.9205 1272.2415 1283.5188 1328.7119 1340.4633 1362.4262 1385.2801 1387.2290 1402.5196 1430.0991 1441.6085 1450.3695 1452.7646 1468.3289 1474.0017 1477.0532 1491.5725 1543.3939 1595.2612 1617.1336 1649.8194 2935.0793 2958.7048 2974.1155 2977.9073 3034.2672 3051.1856 3061.9025 3091.1220 3099.8907 3107.5193 3113.6765 3117.7491 3138.6741 3160.7792 3193.0972</array>
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