<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211769</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.41472"
                        y3="-0.30987"
                        z3="-0.03085"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.26948"
                        y3="2.14186"
                        z3="0.1350"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.64703"
                        y3="-2.61833"
                        z3="-0.33443"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.18257"
                        y3="0.19391"
                        z3="0.09877"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.8912"
                        y3="-1.17928"
                        z3="-1.7823"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.24368"
                        y3="1.54366"
                        z3="0.21949"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.03523"
                        y3="-0.17443"
                        z3="-0.10071"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.22175"
                        y3="0.03172"
                        z3="-0.02557"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.39606"
                        y3="1.08583"
                        z3="0.05426"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.22734"
                        y3="-1.32404"
                        z3="-0.20216"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.00591"
                        y3="1.20048"
                        z3="0.07727"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.82141"
                        y3="-1.22572"
                        z3="-0.17038"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.09491"
                        y3="-0.33693"
                        z3="-0.66625"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.52268"
                        y3="-0.07065"
                        z3="-0.33665"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.44997"
                        y3="-1.11711"
                        z3="-0.23487"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.95576"
                        y3="1.24937"
                        z3="-0.08403"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.12881"
                        y3="0.36765"
                        z3="-1.1017"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.71268"
                        y3="3.4625"
                        z3="0.36268"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.07276"
                        y3="-2.89578"
                        z3="-0.30976"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.77665"
                        y3="-0.81923"
                        z3="0.08449"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.13628"
                        y3="0.52139"
                        z3="0.30051"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.5105"
                        y3="2.15717"
                        z3="0.20604"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.23432"
                        y3="-2.14023"
                        z3="-0.20345"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.13585"
                        y3="-2.15075"
                        z3="-0.39336"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.25165"
                        y3="2.09253"
                        z3="-0.11692"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.98071"
                        y3="1.45086"
                        z3="-1.01358"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.79942"
                        y3="-0.0009"
                        z3="-2.07426"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.16722"
                        y3="0.09398"
                        z3="-0.89121"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.15276"
                        y3="3.48111"
                        z3="1.30305"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.09335"
                        y3="3.76368"
                        z3="-0.48642"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.62009"
                        y3="4.07535"
                        z3="0.43361"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.52714"
                        y3="-2.47153"
                        z3="0.59411"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.54266"
                        y3="-2.48548"
                        z3="-1.20714"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.08617"
                        y3="-3.99098"
                        z3="-0.29991"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.51753"
                        y3="-1.61066"
                        z3="0.17306"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.95185"
                        y3="-1.2766"
                        z3="-2.14745"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.61175"
                        y3="-1.23712"
                        z3="-2.4845"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.16617"
                        y3="0.80326"
                        z3="0.5517"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <formula concise="C15H17N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.17879999999985</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/C15H17N3O3/c1-19-12-7-11(8-13(20-2)14(12)21-3)18-15(16)10-5-4-6-17-9-10/h4-9H,16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,20,15,21,11,12,16,14,8,9,10,7,13,5,6,4,2,3,1/E:(1,2)(7,8)(12,13)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:38OOON2NN2C3C3C3C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s4;s2s7;s3s7;s8s9;s8s10;s4s5;s13;s14;s6s14;s1;s2;s3;s15;s6s20;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s5;s5;s21;/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-13934.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=000211769.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000211769</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 14 14 14 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 2 2 2 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 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="39">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 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 12 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">7 17 9 18 10 19 8 13 13 36 37 16 21 9 10 11 12 11 12 22 23 14 15 16 20 24 25 26 27 28 29 30 31 32 33 34 21 35 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.3879 1.4545 1.3728 1.4512 1.3671 1.4527 1.4191 1.3036 1.413 1.0125 1.0078 1.3555 1.3595 1.4215 1.4088 1.4112 1.4006 1.3951 1.4097 1.085 1.0872 1.4893 1.4019 1.412 1.3967 1.0919 1.099 1.0968 1.091 1.0943 1.0946 1.0933 1.0973 1.097 1.0929 1.0953 1.4047 1.0877 1.0969</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">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 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">7 9 10 8 13 13 36 16 1 1 9 4 4 11 2 2 7 3 3 7 8 8 9 8 8 10 4 4 5 13 13 15 14 14 20 6 6 14 1 1 1 26 26 27 2 2 2 29 29 30 3 3 3 32 32 33 15 15 21 6 6 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 3 4 5 5 5 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">17 18 19 13 36 37 37 21 9 10 10 11 12 12 7 11 11 7 12 12 9 22 22 10 23 23 5 14 14 15 16 16 20 24 24 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 21 35 35 20 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">113.9203 117.721 118.7174 126.4839 118.4175 118.7816 113.9865 118.2874 121.8663 119.6037 118.259 116.669 122.3674 120.8753 113.7231 124.7363 121.5139 127.1228 111.9868 120.8902 118.9762 119.0241 121.9657 119.468 121.8102 118.6314 127.2553 117.9204 114.8091 121.1123 120.0512 118.8137 119.0572 120.3861 120.5538 122.3051 116.6712 121.0217 109.5465 110.5315 101.9915 111.3752 111.0798 111.9313 110.2746 110.2553 101.6026 111.8865 110.9765 111.3961 110.282 109.6535 101.7206 110.6861 111.9754 112.1794 118.8086 120.6915 120.4979 122.7082 115.9034 121.3879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">17 17 7 7 7 18 18 9 9 9 19 19 10 10 10 13 13 8 8 36 36 37 37 21 21 16 16 1 1 10 10 1 1 9 9 4 4 12 12 4 4 11 11 2 2 7 7 3 3 7 7 4 4 5 5 13 13 16 16 13 13 15 15 14 14 24 24 15 15 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">7 7 17 17 17 9 9 18 18 18 10 10 19 19 19 8 8 13 13 13 13 13 13 16 16 21 21 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">9 10 26 27 28 7 11 29 30 31 7 12 32 33 34 11 12 5 14 4 14 4 14 14 25 20 38 2 11 2 11 3 12 3 12 9 22 9 22 10 23 10 23 8 22 8 22 8 23 8 23 15 16 15 16 20 24 20 24 6 25 6 25 21 35 21 35 6 38 6 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-65.1694 120.9159 65.1358 -57.9545 -177.116 -176.9298 4.9335 59.3733 -64.676 177.1117 3.187 -176.6793 53.849 -68.2832 172.8032 134.3251 -49.0663 -0.2894 178.2108 -11.2476 170.2124 -156.7965 24.6635 1.0171 -178.4588 0.0691 179.7982 6.3998 -175.3963 -179.6067 -1.4028 -4.8176 175.0379 -178.951 0.9045 175.6445 -2.2767 -1.0181 -178.9393 -175.9248 0.5688 0.5441 177.0376 179.4579 -2.6848 1.459 179.3163 179.3796 2.7744 -0.4961 -177.1014 -129.612 48.6286 49.0729 -132.6865 179.6139 0.2256 1.3519 -178.0363 179.9775 -0.569 -1.7416 177.7119 -0.3398 -179.8253 179.0474 -0.4381 -0.4002 179.8853 179.0864 -0.6282</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">182</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12880 NPrTT= 66195 LenC2= 10745 LenP2D= 33902.</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= 244 RedAO= T EigKep= 3.19D-04 NBF= 244</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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 36 out of a maximum of 182</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="108">0.00297 0.00502 0.00768 0.00847 0.01020 0.01351 0.01536 0.01621 0.01731 0.01845 0.01936 0.01968 0.01988 0.02003 0.02033 0.02050 0.02065 0.02072 0.02084 0.02097 0.02109 0.02135 0.02185 0.02245 0.02588 0.02641 0.02986 0.03060 0.04006 0.09927 0.10114 0.10272 0.10595 0.10620 0.10953 0.13582 0.14853 0.15662 0.15864 0.15956 0.15994 0.15999 0.15999 0.16004 0.16009 0.16025 0.16043 0.16073 0.16133 0.16161 0.16344 0.17392 0.21713 0.21985 0.22269 0.23122 0.23383 0.23471 0.24141 0.24606 0.24724 0.25044 0.25117 0.25803 0.26815 0.27856 0.30339 0.31899 0.33797 0.33823 0.33990 0.34024 0.34075 0.34205 0.34276 0.34330 0.34364 0.34537 0.34624 0.34794 0.35025 0.35093 0.35180 0.35522 0.37156 0.38010 0.38353 0.38978 0.40712 0.41482 0.42733 0.43061 0.43245 0.43691 0.43992 0.44382 0.45191 0.45627 0.45824 0.46505 0.46868 0.48536 0.50068 0.51502 0.52318 0.54734 0.60580 0.68988</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.20199028D-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">0.00150009 0.00000194 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000180 0.00000025 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="172">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 R32 R33 R34 R35 R36 R37 R38 R39 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 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="172">2.66262 2.79577 2.65633 2.76983 2.66231 2.79708 2.67739 2.49359 2.63593 1.92780 1.92199 2.57374 2.58733 2.70247 2.68535 2.68834 2.68726 2.66311 2.67163 2.06449 2.06855 2.82423 2.68144 2.68891 2.66881 2.07137 2.06727 2.08413 2.09154 2.08047 2.09108 2.09237 2.07867 2.09268 2.08274 2.08039 2.66929 2.06820 2.07093 2.02168 2.04821 2.03563 2.15887 2.08285 2.10464 2.06381 2.04910 2.13928 2.07814 2.06399 2.04219 2.16198 2.07577 2.01207 2.16150 2.10961 2.13784 2.03285 2.11071 2.10271 2.05366 2.12671 2.10193 2.12551 2.05363 2.19751 2.05773 2.02776 2.14460 2.08665 2.05193 2.08132 2.11040 2.09061 2.16222 2.04586 2.07508 1.92767 1.92503 1.83519 1.92660 1.92798 1.91955 1.93863 1.94427 1.83371 1.91246 1.91669 1.91676 1.91955 1.93371 1.83332 1.92370 1.91718 1.93459 2.07310 2.11178 2.09824 2.14866 2.02196 2.11255 -1.09627 2.11057 1.11038 -1.02406 -3.09276 -3.07811 0.06257 1.03640 -1.10089 3.10784 1.00923 -2.19600 1.10604 -1.02507 -3.11504 2.42965 -0.79956 -0.06364 3.09991 0.01081 3.13078 -2.85756 0.26241 0.00157 -3.13198 0.00562 3.13954 0.01965 -3.12107 3.09650 -0.04421 -0.07838 3.12963 3.12563 0.05045 3.09954 -0.02721 0.04105 -3.08569 -3.08726 -0.01716 -0.03487 3.03524 3.14124 -0.01583 -0.00131 3.12480 -3.09032 0.11988 -0.01131 -3.08429 -2.75510 0.38496 0.40631 -2.73682 -3.13456 0.05153 0.00854 -3.08856 3.13443 -0.01533 -0.00861 3.12481 -0.00209 -3.13065 3.09552 -0.03304 -0.00536 -3.13889 3.12331 -0.01022</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="172">0.00011 0.00009 0.00003 0.00003 0.00001 0.00007 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00008 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00007 -0.00008 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00002 -0.00002 -0.00009 0.00007 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00005 -0.00005 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 -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 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="172">0.00010 0.00007 0.00015 0.00002 0.00000 0.00007 0.00017 -0.00005 0.00014 -0.00001 0.00001 0.00009 0.00000 -0.00001 -0.00002 -0.00004 0.00000 0.00003 -0.00006 -0.00001 -0.00001 0.00009 0.00005 -0.00012 -0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00008 0.00001 0.00001 0.00000 0.00001 -0.00016 -0.00003 -0.00002 -0.00010 0.00006 -0.00024 0.00013 -0.00004 0.00004 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00004 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00004 0.00023 0.00002 -0.00023 -0.00015 0.00007 0.00008 -0.00005 -0.00024 0.00029 -0.00003 -0.00011 0.00014 0.00002 0.00000 0.00000 -0.00002 0.00004 -0.00004 -0.00002 0.00006 0.00003 -0.00005 0.00001 -0.00002 0.00007 0.00000 0.00004 -0.00041 0.00000 0.00033 -0.00001 0.00005 -0.00003 0.00005 0.00000 -0.00005 0.00041 0.00014 0.00013 0.00014 0.00019 -0.00021 0.00001 -0.00012 -0.00008 -0.00009 -0.00083 -0.00076 -0.00302 -0.00254 -0.00296 0.00001 0.00009 0.00060 -0.00027 -0.00015 0.00071 0.00003 0.00089 -0.00012 0.00032 -0.00009 0.00013 -0.00034 -0.00055 -0.00008 -0.00028 0.00049 0.00041 0.00023 0.00015 0.00017 0.00020 0.00009 0.00013 -0.00031 -0.00013 -0.00022 -0.00005 -0.00006 -0.00010 0.00016 0.00012 0.00003 -0.00013 0.00010 -0.00007 0.00234 0.00236 0.00155 0.00157 -0.00009 -0.00019 -0.00011 -0.00021 0.00020 -0.00025 0.00022 -0.00023 -0.00008 0.00002 0.00000 0.00010 0.00019 -0.00004 0.00009 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="172">0.00026 0.00026 -0.00002 0.00006 0.00003 0.00025 -0.00008 -0.00001 -0.00004 0.00000 0.00003 -0.00006 0.00006 -0.00001 0.00004 0.00002 -0.00001 0.00001 0.00005 -0.00001 0.00000 -0.00007 -0.00005 0.00009 0.00005 0.00003 -0.00001 -0.00003 -0.00005 0.00000 -0.00002 -0.00002 0.00000 -0.00003 0.00006 -0.00004 -0.00003 0.00000 0.00000 -0.00012 0.00004 -0.00015 0.00011 -0.00003 0.00000 -0.00015 0.00002 0.00005 -0.00014 0.00008 -0.00014 0.00009 0.00006 0.00010 -0.00003 -0.00006 -0.00006 0.00009 -0.00002 0.00002 0.00000 -0.00001 -0.00005 0.00000 0.00002 -0.00003 0.00005 -0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00013 -0.00014 0.00001 0.00011 -0.00012 -0.00001 -0.00021 -0.00002 0.00025 -0.00014 0.00011 -0.00001 -0.00005 -0.00002 0.00006 0.00000 0.00003 -0.00010 -0.00019 -0.00006 0.00037 0.00003 -0.00007 0.00002 -0.00007 0.00005 -0.00004 -0.00003 0.00007 -0.00041 -0.00028 -0.00259 -0.00276 -0.00278 0.00021 0.00012 -0.00002 -0.00005 -0.00004 -0.00068 -0.00067 0.00005 -0.00022 0.00000 0.00023 0.00046 0.00032 -0.00044 -0.00079 -0.00004 0.00000 0.00075 -0.00017 -0.00005 0.00007 0.00023 0.00046 0.00055 0.00032 0.00041 -0.00024 -0.00025 -0.00011 -0.00013 0.00011 -0.00010 -0.00011 -0.00033 0.00017 -0.00023 0.00040 0.00000 -0.00019 0.00003 -0.00029 -0.00007 -0.00028 0.00010 -0.00027 0.00011 -0.00094 -0.00062 -0.00162 -0.00130 0.00036 0.00042 0.00005 0.00010 -0.00019 -0.00031 0.00011 -0.00001 -0.00013 -0.00017 -0.00018 -0.00022 0.00007 -0.00009 0.00011 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="172">0.00035 0.00034 0.00013 0.00008 0.00003 0.00032 0.00009 -0.00006 0.00010 0.00000 0.00004 0.00003 0.00005 -0.00001 0.00002 -0.00003 -0.00002 0.00004 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00028 0.00001 -0.00017 0.00001 0.00003 -0.00024 -0.00002 -0.00002 0.00009 -0.00019 0.00010 -0.00011 0.00006 0.00007 0.00013 -0.00003 -0.00011 -0.00008 0.00010 -0.00002 0.00002 -0.00005 0.00003 -0.00006 -0.00001 0.00006 0.00019 0.00007 -0.00024 -0.00011 0.00006 0.00006 -0.00003 -0.00011 0.00015 -0.00002 0.00000 0.00002 0.00001 -0.00021 -0.00002 0.00024 -0.00010 0.00007 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00019 -0.00002 -0.00004 0.00002 0.00026 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00014 -0.00246 -0.00262 -0.00259 0.00001 0.00012 -0.00013 -0.00012 -0.00013 -0.00151 -0.00143 -0.00296 -0.00276 -0.00296 0.00024 0.00055 0.00092 -0.00071 -0.00094 0.00067 0.00002 0.00163 -0.00029 0.00027 -0.00002 0.00036 0.00011 0.00000 0.00024 0.00013 0.00025 0.00016 0.00011 0.00002 0.00028 0.00010 -0.00002 -0.00020 -0.00014 -0.00037 0.00018 -0.00005 -0.00025 -0.00007 -0.00013 0.00005 -0.00025 -0.00003 -0.00018 0.00005 0.00141 0.00174 -0.00007 0.00027 0.00027 0.00023 -0.00006 -0.00010 0.00001 -0.00055 0.00033 -0.00024 -0.00021 -0.00015 -0.00018 -0.00012 0.00027 -0.00013 0.00021 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="172">2.66298 2.79610 2.65646 2.76991 2.66234 2.79740 2.67748 2.49353 2.63603 1.92780 1.92203 2.57377 2.58739 2.70246 2.68537 2.68832 2.68725 2.66315 2.67163 2.06447 2.06855 2.82425 2.68144 2.68888 2.66884 2.07137 2.06727 2.08409 2.09152 2.08045 2.09108 2.09237 2.07866 2.09266 2.08272 2.08036 2.66927 2.06820 2.07094 2.02140 2.04822 2.03546 2.15889 2.08288 2.10440 2.06379 2.04908 2.13937 2.07795 2.06409 2.04208 2.16205 2.07584 2.01220 2.16148 2.10951 2.13777 2.03295 2.11069 2.10273 2.05361 2.12674 2.10187 2.12550 2.05368 2.19770 2.05780 2.02752 2.14449 2.08671 2.05199 2.08129 2.11029 2.09076 2.16219 2.04586 2.07510 1.92767 1.92482 1.83517 1.92684 1.92788 1.91963 1.93859 1.94428 1.83371 1.91247 1.91670 1.91676 1.91952 1.93351 1.83331 1.92366 1.91720 1.93485 2.07311 2.11175 2.09825 2.14867 2.02193 2.11256 -1.09626 2.11043 1.10792 -1.02668 -3.09535 -3.07810 0.06270 1.03627 -1.10101 3.10771 1.00772 -2.19743 1.10308 -1.02784 -3.11800 2.42988 -0.79901 -0.06272 3.09920 0.00987 3.13145 -2.85753 0.26405 0.00128 -3.13171 0.00561 3.13990 0.01976 -3.12106 3.09674 -0.04408 -0.07813 3.12978 3.12574 0.05047 3.09982 -0.02711 0.04103 -3.08589 -3.08740 -0.01752 -0.03469 3.03518 3.14099 -0.01590 -0.00145 3.12485 -3.09058 0.11985 -0.01148 -3.08425 -2.75369 0.38670 0.40624 -2.73655 -3.13429 0.05176 0.00848 -3.08866 3.13444 -0.01588 -0.00828 3.12458 -0.00230 -3.13080 3.09534 -0.03316 -0.00510 -3.13902 3.12351 -0.01041</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">0.000113 0.000023 0.008608 0.001500</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.796795e-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="39">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 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 12 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">7 17 9 18 10 19 8 13 13 36 37 16 21 9 10 11 12 11 12 22 23 14 15 16 20 24 25 26 27 28 29 30 31 32 33 34 21 35 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.409 1.4795 1.4057 1.4657 1.4088 1.4801 1.4168 1.3196 1.3949 1.0201 1.0171 1.362 1.3692 1.4301 1.421 1.4226 1.422 1.4093 1.4138 1.0925 1.0946 1.4945 1.419 1.4229 1.4123 1.0961 1.094 1.1029 1.1068 1.1009 1.1066 1.1072 1.1 1.1074 1.1021 1.1009 1.4125 1.0944 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">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 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">7 9 10 8 13 13 36 16 1 1 9 4 4 11 2 2 7 3 3 7 8 8 9 8 8 10 4 4 5 13 13 15 14 14 20 6 6 14 1 1 1 26 26 27 2 2 2 29 29 30 3 3 3 32 32 33 15 15 21 6 6 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 3 4 5 5 5 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">17 18 19 13 36 37 37 21 9 10 10 11 12 12 7 11 11 7 12 12 9 22 22 10 23 23 5 14 14 15 16 16 20 24 24 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 21 35 35 20 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">115.8337 117.3537 116.6327 123.6942 119.3387 120.5872 118.2476 117.4046 122.5716 119.0686 118.2578 117.009 123.8724 118.9327 115.2831 123.845 120.8719 122.4893 116.4736 120.935 120.4766 117.6661 121.8517 120.4319 121.7828 117.6641 125.9078 117.8993 116.1818 122.8765 119.5563 117.5671 119.2511 120.9168 119.7832 123.8859 117.2192 118.8934 110.4471 110.296 105.1486 110.3862 110.4652 109.9823 111.0753 111.3986 105.0637 109.576 109.8181 109.822 109.9818 110.7932 105.0418 110.2199 109.8463 110.8439 118.7799 120.9959 120.2201 123.1089 115.8496 121.04</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-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 =    0.0001|-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 =   -0.0001|-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|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">17 17 7 7 7 18 18 9 9 9 19 19 10 10 10 13 13 8 8 36 36 37 37 21 21 16 16 1 1 10 10 1 1 9 9 4 4 12 12 4 4 11 11 2 2 7 7 3 3 7 7 4 4 5 5 13 13 16 16 13 13 15 15 14 14 24 24 15 15 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">7 7 17 17 17 9 9 18 18 18 10 10 19 19 19 8 8 13 13 13 13 13 13 16 16 21 21 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">9 10 26 27 28 7 11 29 30 31 7 12 32 33 34 11 12 5 14 4 14 4 14 14 25 20 38 2 11 2 11 3 12 3 12 9 22 9 22 10 23 10 23 8 22 8 22 8 23 8 23 15 16 15 16 20 24 20 24 6 25 6 25 21 35 21 35 6 38 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">-62.8114 120.9267 63.62 -58.6741 -177.2023 -176.3626 3.5852 59.3816 -63.0761 178.0663 57.8245 -125.8216 63.3716 -58.7324 -178.4788 139.2085 -45.8115 -3.6464 177.6115 0.6193 179.3804 -163.7259 15.0352 0.09 -179.4494 0.3222 179.8824 1.1256 -178.8239 177.4164 -2.5331 -4.491 179.3143 179.0851 2.8905 177.5904 -1.559 2.3522 -176.7972 -176.8871 -0.9831 -1.9977 173.9063 179.9798 -0.9072 -0.0752 179.0378 -177.0623 6.8686 -0.6478 -176.7169 -157.8557 22.0565 23.2797 -156.8081 -179.5968 2.9525 0.4894 -176.9613 179.5896 -0.8782 -0.4936 179.0386 -0.1195 -179.3731 177.3605 -1.8931 -0.3072 -179.8452 178.9523</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.414719"
                                 y3="-0.309868"
                                 z3="-0.030854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.269479"
                                 y3="2.141855"
                                 z3="0.1350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.647025"
                                 y3="-2.618332"
                                 z3="-0.334434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.182574"
                                 y3="0.193912"
                                 z3="0.098773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.891196"
                                 y3="-1.179282"
                                 z3="-1.782297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.243682"
                                 y3="1.543662"
                                 z3="0.219492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.035227"
                                 y3="-0.174426"
                                 z3="-0.100707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.22175"
                                 y3="0.031718"
                                 z3="-0.025567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.396062"
                                 y3="1.085825"
                                 z3="0.054255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.227337"
                                 y3="-1.324039"
                                 z3="-0.202158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.005913"
                                 y3="1.200479"
                                 z3="0.07727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.821406"
                                 y3="-1.225715"
                                 z3="-0.170378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.094908"
                                 y3="-0.336933"
                                 z3="-0.666246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.522677"
                                 y3="-0.070647"
                                 z3="-0.336645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.449965"
                                 y3="-1.117114"
                                 z3="-0.234869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.955757"
                                 y3="1.249368"
                                 z3="-0.084026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.128814"
                                 y3="0.367653"
                                 z3="-1.101697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.712676"
                                 y3="3.462503"
                                 z3="0.362676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.072761"
                                 y3="-2.895784"
                                 z3="-0.309762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.776654"
                                 y3="-0.819225"
                                 z3="0.084492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.136285"
                                 y3="0.521385"
                                 z3="0.300511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.510496"
                                 y3="2.157169"
                                 z3="0.206037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.23432"
                                 y3="-2.140226"
                                 z3="-0.203452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.135853"
                                 y3="-2.150752"
                                 z3="-0.393361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.251646"
                                 y3="2.092527"
                                 z3="-0.116918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.980706"
                                 y3="1.450864"
                                 z3="-1.013575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.799417"
                                 y3="-0.000896"
                                 z3="-2.074261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.167219"
                                 y3="0.093976"
                                 z3="-0.891211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.152757"
                                 y3="3.481113"
                                 z3="1.30305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.093348"
                                 y3="3.763679"
                                 z3="-0.486424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.620085"
                                 y3="4.075351"
                                 z3="0.433608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.527141"
                                 y3="-2.471526"
                                 z3="0.594107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.542664"
                                 y3="-2.485478"
                                 z3="-1.207137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.086172"
                                 y3="-3.990977"
                                 z3="-0.299905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.517529"
                                 y3="-1.610661"
                                 z3="0.173063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.95185"
                                 y3="-1.2766"
                                 z3="-2.147446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.61175"
                                 y3="-1.237115"
                                 z3="-2.484501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.166172"
                                 y3="0.803257"
                                 z3="0.551699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C15H17N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.17879999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17N3O3/c1-19-12-7-11(8-13(20-2)14(12)21-3)18-15(16)10-5-4-6-17-9-10/h4-9H,16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,20,15,21,11,12,16,14,8,9,10,7,13,5,6,4,2,3,1/E:(1,2)(7,8)(12,13)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:38OOON2NN2C3C3C3C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s4;s2s7;s3s7;s8s9;s8s10;s4s5;s13;s14;s6s14;s1;s2;s3;s15;s6s20;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s5;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.711093 0.000000 2.923339 4.823608 0.000000 5.621413 4.859688 4.770976 0.000000 6.602121 6.429506 4.976206 2.434385 0.000000 9.837833 8.534570 8.938248 4.281238 4.760330 0.000000 1.387884 2.339998 2.485559 4.238551 5.301615 8.461364 0.000000 4.206863 3.710406 3.605568 1.419117 3.002859 5.676000 2.822020 0.000000 2.455642 1.372799 3.732940 3.688377 5.184999 7.655234 1.421541 2.417674 0.000000 2.417132 3.634853 1.367051 3.744627 4.413628 8.013590 1.408754 2.427270 2.429333 0.000000 3.729986 2.452193 4.176849 2.408966 4.185032 6.260626 2.457673 1.411201 1.395059 2.818359 0.000000 3.710814 4.174547 2.301995 2.470571 3.155733 6.678828 2.451748 1.400605 2.805926 1.409723 2.445770 0.000000 6.540619 5.963475 5.272647 1.303612 1.413018 3.773055 5.163771 2.431723 4.765729 4.457753 3.539992 3.088803 0.000000 7.946886 7.158980 6.675023 2.394924 2.445549 2.424281 6.562967 3.758721 6.043319 5.886573 4.721781 4.498098 1.489318 0.000000 8.903701 8.387342 7.254711 3.536375 2.990936 2.813567 7.545513 4.815448 7.197543 6.680588 5.935931 5.272884 2.518147 1.401897 0.000000 8.514629 7.283443 7.656274 2.972868 3.611769 1.355538 7.134516 4.351741 6.355429 6.698286 4.964532 5.380964 2.513581 1.412025 2.422237 0.000000 1.454535 2.852076 3.957787 6.426891 7.220579 10.522225 2.383052 5.034897 3.052856 3.477005 4.368281 4.686143 7.271053 8.696304 9.731851 9.183818 0.000000 4.157235 1.451198 6.121015 5.091788 6.880604 8.185724 3.680491 4.257432 2.417430 4.844128 2.848025 5.083349 6.213474 7.200821 8.522522 7.040278 4.190490 0.000000 2.623297 5.120633 1.452691 6.109965 6.378364 10.333678 2.919926 4.845753 4.335555 2.426428 5.131737 3.657850 6.686923 8.103876 8.706672 9.038271 3.520288 6.536805 0.000000 10.204746 9.518564 8.623842 4.704490 4.325659 2.426009 8.837381 6.059461 8.391866 8.025016 7.076897 6.615481 3.788333 2.412082 1.396722 2.761004 11.033810 9.512061 10.073654 0.000000 10.588884 9.545769 9.349198 4.968620 5.025051 1.359542 9.206615 6.385195 8.554541 8.579536 7.177883 7.189128 4.243119 2.754527 2.411428 2.330779 11.353073 9.325135 10.783047 1.404718 0.000000 4.624429 2.759940 5.259494 2.594681 4.566563 5.786807 3.450318 2.157442 2.173977 3.902944 1.085023 3.417932 3.710735 4.639413 5.959992 4.566799 5.122636 2.564767 6.203879 6.957151 6.845759 0.000000 4.566808 5.259559 2.463105 2.747204 2.816733 6.615015 3.423449 2.179253 3.891908 2.153667 3.440127 1.087242 2.981836 4.291378 4.794817 5.390766 5.572466 6.152505 3.913540 6.161150 6.922627 4.325686 0.000000 8.754002 8.575814 6.799231 3.802828 2.812718 3.905326 7.444186 4.887448 7.303541 6.419517 6.155485 5.047755 2.744059 2.169341 1.091876 3.418909 9.626950 8.887214 8.242779 2.166457 3.409326 6.364434 4.374310 0.000000 8.034430 6.526176 7.552074 2.816438 3.915233 2.093474 6.683121 4.039772 5.739282 6.457511 4.354339 5.253888 2.746285 2.191132 3.428072 1.098986 8.612612 6.138402 8.863824 3.859343 3.311174 3.776532 5.484127 4.343231 0.000000 2.094340 2.173704 4.739795 6.387743 7.398083 10.298892 2.694399 5.063378 2.820266 3.992433 4.129360 5.017453 7.306242 8.664915 9.805022 8.986937 1.096835 3.329372 4.495894 11.048975 11.232909 4.687120 6.006697 9.821810 8.305862 0.000000 2.102134 3.436994 3.809299 6.367436 6.799863 10.416852 2.652809 5.015301 3.389345 3.445442 4.523611 4.577065 7.044654 8.501848 9.496335 9.065168 1.090968 4.721047 3.467256 10.825117 11.202763 5.315247 5.377432 9.342717 8.545948 1.807077 0.000000 1.993630 3.693753 4.478658 7.416840 8.206904 11.556120 3.241344 6.008479 4.012393 4.243611 5.366692 5.553278 8.276414 9.707148 10.706172 10.220622 1.094298 4.985286 3.696417 12.018404 12.368472 6.120395 6.376830 10.556512 9.659646 1.806635 1.810936 0.000000 4.611649 2.098814 6.334736 4.835329 6.898710 7.722378 4.014007 4.170412 2.712211 5.035941 2.831798 5.108592 6.041379 6.893051 8.191753 6.649707 4.932885 1.094604 6.852182 9.102382 8.858515 2.377664 6.127757 8.610594 5.757782 4.181621 5.525887 5.692397 0.000000 4.710636 2.097562 6.407786 4.880303 6.479872 7.697974 4.067503 4.200333 2.748613 5.097415 2.840820 5.158660 5.864200 6.801781 8.167029 6.563182 4.596260 1.093273 6.949657 9.125014 8.880236 2.359194 6.196140 8.590233 5.612330 3.736822 4.900618 5.497908 1.812620 0.000000 4.480772 1.987586 6.807505 6.184110 7.930676 9.220719 4.322980 5.301933 3.252600 5.612251 3.902020 6.024841 7.303360 8.294675 9.619473 8.102315 4.287243 1.097272 7.025257 10.600824 10.384370 3.660704 7.106521 9.980121 7.173239 3.291437 4.929099 4.908603 1.806128 1.809565 0.000000 2.252994 4.803725 2.102041 6.320661 6.965073 10.570291 2.825817 5.018627 4.181828 2.690699 5.113686 3.983586 7.070821 8.451632 9.116472 9.287867 3.361354 6.209553 1.097012 10.447870 11.079367 6.140753 4.378832 8.724990 9.046859 4.263274 3.646688 3.387894 6.447807 6.780020 6.611362 0.000000 2.476548 4.983427 2.091102 6.454679 6.590259 10.679036 2.972796 5.138354 4.353529 2.778428 5.267313 4.063205 6.997583 8.463976 9.147956 9.350594 2.914626 6.418072 1.092905 10.532475 11.196168 6.309486 4.437162 8.723012 9.104833 3.965367 2.644045 3.064730 6.900210 6.750595 6.825516 1.801365 0.000000 3.705522 6.202238 1.989093 6.740321 6.769937 10.860395 3.963613 5.584899 5.362445 3.252288 6.048262 4.280438 7.189714 8.559493 9.007161 9.601065 4.552761 7.607882 1.095319 10.367406 11.190198 7.130297 4.274500 8.425963 9.533419 5.560859 4.424681 4.622471 7.882873 8.008797 8.113010 1.817262 1.816035 0.000000 11.011253 10.481810 9.233743 5.632384 5.041079 3.402146 9.663999 6.939362 9.313284 8.757604 8.032052 7.357044 4.678290 3.405963 2.164444 3.848186 11.881753 10.534212 10.678900 1.087709 2.169611 7.974382 6.783043 2.506973 4.946077 11.957862 11.649681 12.842947 10.118147 10.171807 11.626256 11.086167 11.180256 10.877871 0.000000 5.849324 5.891945 4.247253 2.694650 1.012510 5.654741 4.615269 2.755250 4.651565 3.727415 3.862398 2.656280 2.093683 3.367859 3.990012 4.434149 6.385267 6.495272 5.589772 5.335679 6.008628 4.412268 2.435562 3.738827 4.556657 6.627212 5.891507 7.357836 6.646829 6.118549 7.497187 6.242059 5.703968 6.013561 6.039300 0.000000 7.500096 7.271044 5.846816 3.280806 1.007786 4.687362 6.220943 3.960431 6.076143 5.351019 5.058856 4.140272 2.093682 2.608394 2.907624 3.708265 8.025195 7.651297 7.222421 4.097679 4.823998 5.339343 3.757514 2.744174 4.135388 8.187444 7.524755 9.021124 7.701152 7.151098 8.693298 7.871808 7.373989 7.564283 4.738913 1.694235 0.000000 11.648839 10.529401 10.430309 6.031574 6.099457 2.086751 10.268887 7.450497 9.579333 9.660833 8.195477 8.272818 5.338646 3.850704 3.418230 3.303018 12.413305 10.232251 11.863332 2.186662 1.096911 7.802807 8.000102 4.336144 4.175258 12.264425 12.276712 13.429981 9.725116 9.776528 11.272262 12.143293 12.288455 12.260716 2.528063 7.087241 5.841608 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6477021 0.1344510 0.1147258</array>
                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="244">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="244">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="244">1.13228 0.85944 0.93777 0.91100 0.99241 1.29858 1.16059 0.20394 0.42040 0.37476 1.13226 0.85941 0.94005 0.89549 1.17774 0.97458 1.30501 0.38136 0.14398 0.47527 1.13227 0.85940 0.94294 0.88916 1.06368 1.08091 1.31115 0.22613 0.28432 0.47447 1.15957 0.83051 0.86592 0.74068 0.93659 1.00142 1.03979 -0.06988 0.29354 0.29195 1.15916 0.83121 0.82722 0.75234 0.99886 1.13785 0.99436 0.19819 0.47056 0.25302 1.15977 0.83034 0.89216 0.72837 0.94796 1.15243 0.82394 -0.07855 0.26303 0.27675 1.17422 0.81396 0.75157 0.32578 0.76540 0.92872 0.90722 -0.04030 0.12176 0.25258 1.17436 0.81399 0.76235 0.36677 0.84677 0.94488 0.79949 -0.10035 -0.17520 0.21444 1.17438 0.81385 0.77400 0.28116 0.90797 0.82732 0.82765 -0.05511 -0.09211 0.21060 1.17438 0.81385 0.77279 0.30703 0.94398 0.80037 0.81840 -0.08765 -0.02832 0.20737 1.17421 0.81403 0.73802 0.55633 0.89974 0.93309 0.84434 0.13587 0.21010 0.28887 1.17423 0.81403 0.73897 0.56403 0.90313 0.93204 0.83589 0.14756 0.20397 0.27416 1.17443 0.81407 0.77515 0.34539 0.92833 0.79282 0.82302 0.03275 0.14047 0.13882 1.17432 0.81387 0.75760 0.43183 0.90158 0.93006 0.79003 -0.12106 -0.18305 0.21574 1.17438 0.81401 0.75659 0.52426 0.92052 0.94775 0.75359 0.01360 0.19816 0.22354 1.17442 0.81400 0.76571 0.54792 0.88919 0.94726 0.74657 0.17895 0.18782 0.19661 1.17434 0.81425 0.75003 0.67820 0.89035 0.93971 0.81718 0.16497 0.18550 0.11993 1.17433 0.81425 0.75187 0.68270 0.95445 0.72414 0.96992 0.19569 0.08283 0.18327 1.17435 0.81421 0.75388 0.67849 0.70049 0.96241 0.97936 0.05720 0.18167 0.20459 1.17437 0.81413 0.75782 0.49202 0.92695 0.93427 0.76615 0.05131 0.03887 0.22680 1.17443 0.81419 0.76945 0.49399 0.93116 0.89287 0.76032 0.13846 0.13849 0.21613 0.51515 0.21589 0.51326 0.19443 0.51515 0.21462 0.51189 0.22204 0.51028 0.22180 0.51977 0.27531 0.51807 0.25525 0.51545 0.24956 0.51718 0.25822 0.51480 0.24492 0.51185 0.23589 0.52008 0.26338 0.51817 0.26212 0.51659 0.24717 0.49506 0.17114 0.50066 0.18773 0.51578 0.24093</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9239 -0.6964 -3.9506</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1166</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.8270 -113.8745 -119.0520</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.2828 -0.2014 2.6874</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.4241 0.3767 -4.8008 18.2828 -0.2014 2.6874</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">16.6632 30.7321 58.6282 56.5847 -92.5680 -11.7163 5.8157 -6.7134 28.9621 0.5649</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8732.7987 -1783.2960 -332.6619 468.8799 -126.1132 245.2523 -120.3953 124.6449 -100.0684 -1880.5540 -1678.3078 -385.1364 -38.0753 58.6377 45.1892</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.498266"
                                 y3="-0.264024"
                                 z3="-0.460113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.343956"
                                 y3="2.241169"
                                 z3="-0.038784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.807228"
                                 y3="-2.570349"
                                 z3="-0.618519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.136202"
                                 y3="0.251848"
                                 z3="0.118349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.825079"
                                 y3="-1.19173"
                                 z3="-1.694767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.127412"
                                 y3="1.355047"
                                 z3="0.842506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.101075"
                                 y3="-0.122012"
                                 z3="-0.346246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.256038"
                                 y3="0.077447"
                                 z3="-0.07815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.471735"
                                 y3="1.141673"
                                 z3="-0.117828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.283853"
                                 y3="-1.284002"
                                 z3="-0.381438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.072108"
                                 y3="1.239006"
                                 z3="0.014755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.878887"
                                 y3="-1.188472"
                                 z3="-0.256204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.059082"
                                 y3="-0.356233"
                                 z3="-0.602587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.4916"
                                 y3="-0.119704"
                                 z3="-0.248282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.531663"
                                 y3="-1.016295"
                                 z3="-0.605825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.850702"
                                 y3="1.04829"
                                 z3="0.480761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.127511"
                                 y3="0.442436"
                                 z3="-1.597547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.755621"
                                 y3="3.546308"
                                 z3="0.275603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.853453"
                                 y3="-3.043503"
                                 z3="0.315494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.861141"
                                 y3="-0.712636"
                                 z3="-0.238675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.11364"
                                 y3="0.478011"
                                 z3="0.478152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.576008"
                                 y3="2.193604"
                                 z3="0.204852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.305931"
                                 y3="-2.120946"
                                 z3="-0.235398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.311207"
                                 y3="-1.956623"
                                 z3="-1.124159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.063984"
                                 y3="1.746429"
                                 z3="0.781436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.999457"
                                 y3="1.532786"
                                 z3="-1.492306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.692966"
                                 y3="0.093731"
                                 z3="-2.553879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.194007"
                                 y3="0.173623"
                                 z3="-1.548717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.23706"
                                 y3="3.524011"
                                 z3="1.252873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.048612"
                                 y3="3.871058"
                                 z3="-0.512207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.607697"
                                 y3="4.240455"
                                 z3="0.321302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.436779"
                                 y3="-3.130572"
                                 z3="1.337815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.717972"
                                 y3="-2.359899"
                                 z3="0.313444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.140257"
                                 y3="-4.038882"
                                 z3="-0.057241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.683933"
                                 y3="-1.388838"
                                 z3="-0.490812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.864955"
                                 y3="-1.378454"
                                 z3="-1.984589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.576257"
                                 y3="-1.42173"
                                 z3="-2.340734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.130625"
                                 y3="0.748672"
                                 z3="0.783867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C15H17N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.17879999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17N3O3/c1-19-12-7-11(8-13(20-2)14(12)21-3)18-15(16)10-5-4-6-17-9-10/h4-9H,16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,20,15,21,11,12,16,14,8,9,10,7,13,5,6,4,2,3,1/E:(1,2)(7,8)(12,13)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:38OOON2NN2C3C3C3C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s4;s2s7;s3s7;s8s9;s8s10;s4s5;s13;s14;s6s14;s1;s2;s3;s15;s6s20;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s5;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.790331 0.000000 2.864234 4.875948 0.000000 5.687528 4.904478 4.904937 0.000000 6.509201 6.422305 4.951481 2.417821 0.000000 9.847431 8.563058 8.972282 4.203714 4.881519 0.000000 1.408999 2.395444 2.480893 4.279034 5.218218 8.444101 0.000000 4.273055 3.770740 3.716368 1.416813 2.924946 5.609047 2.864593 0.000000 2.489974 1.405670 3.760632 3.723544 5.137521 7.662559 1.430085 2.458346 0.000000 2.439297 3.697034 1.408835 3.782248 4.314704 7.961751 1.421024 2.461211 2.447180 0.000000 3.771360 2.483644 4.233540 2.421125 4.150257 6.255613 2.469696 1.422611 1.409258 2.826812 0.000000 3.741135 4.229217 2.399866 2.505074 3.062827 6.614551 2.466488 1.422039 2.825932 1.413768 2.450184 0.000000 6.559544 6.021395 5.346357 1.319552 1.394872 3.798871 5.171826 2.413067 4.796564 4.446431 3.567948 3.073152 0.000000 7.993977 7.234808 6.768898 2.412544 2.453335 2.457761 6.593403 3.756675 6.096676 5.893147 4.768933 4.499276 1.494519 0.000000 9.062382 8.541544 7.501637 3.696183 2.922699 2.841802 7.689330 4.939311 7.344559 6.824461 6.072376 5.424567 2.559169 1.418958 0.000000 8.503686 7.311360 7.657088 2.852047 3.722063 1.361965 7.097939 4.256786 6.351397 6.619346 4.948494 5.283486 2.521156 1.422908 2.430409 0.000000 1.479456 2.974264 3.926713 6.497285 7.142720 10.580650 2.447610 5.115958 3.119558 3.542019 4.436251 4.744456 7.298968 8.742173 9.818912 9.235514 0.000000 4.254024 1.465730 6.181877 5.101420 6.878530 8.201538 3.736657 4.290227 2.453089 4.897567 2.868083 5.120848 6.259586 7.262360 8.642845 7.065811 4.332271 0.000000 2.956832 5.320983 1.480150 5.982881 6.302059 10.014037 3.088541 4.778774 4.428613 2.458699 5.115292 3.551904 6.559144 7.925671 8.675746 8.724912 4.175490 6.680751 0.000000 10.371480 9.669474 8.873331 4.835570 4.317352 2.445939 8.982300 6.170079 8.537558 8.166258 7.207155 6.756826 3.836027 2.442618 1.412275 2.767727 11.132438 9.625574 10.005668 0.000000 10.679115 9.634421 9.490894 4.995547 5.089338 1.369157 9.270956 6.406459 8.631588 8.623310 7.240775 7.225778 4.278247 2.785688 2.431173 2.333691 11.431240 9.387186 10.572155 1.412528 0.000000 4.676133 2.779057 5.324616 2.590283 4.564456 5.799896 3.470122 2.158841 2.191908 3.918446 1.092479 3.426769 3.754641 4.701294 6.086785 4.580789 5.199173 2.566228 6.179092 7.076711 6.911537 0.000000 4.590679 5.319427 2.570065 2.799113 2.744887 6.539543 3.438147 2.204574 3.917807 2.152668 3.455268 1.094632 2.973604 4.292596 4.975920 5.275844 5.627966 6.195149 3.706684 6.325830 6.962371 4.345354 0.000000 8.995147 8.797785 7.162713 4.062244 2.662985 3.937145 7.675472 5.107965 7.524656 6.670748 6.363117 5.317940 2.811646 2.193898 1.096124 3.437635 9.750332 9.065409 8.361554 2.175748 3.426894 6.547941 4.704770 0.000000 7.922815 6.479137 7.420618 2.527805 4.037233 2.101107 6.539930 3.814044 5.640797 6.255809 4.237043 5.023601 2.710450 2.173851 3.422166 1.093951 8.629052 6.112547 8.426831 3.861569 3.316816 3.712406 5.229423 4.347350 0.000000 2.131934 2.314134 4.733401 6.471578 7.351073 10.394057 2.766888 5.159251 2.903711 4.067288 4.216824 5.090412 7.360908 8.739358 9.905852 9.080366 1.102877 3.494935 5.052118 11.160919 11.335615 4.783715 6.079372 9.949874 8.380610 0.000000 2.133015 3.571697 3.794594 6.414437 6.698910 10.467387 2.730258 5.080928 3.459248 3.524411 4.584774 4.633633 7.042738 8.505790 9.493200 9.116714 1.106796 4.866165 4.333627 10.835108 11.230477 5.382324 5.433804 9.344688 8.603837 1.814320 0.000000 2.062069 3.831114 4.457007 7.517791 8.135801 11.631347 3.331601 6.118111 4.103641 4.333187 5.460158 5.637055 8.324024 9.776919 10.832586 10.284940 1.100935 5.150305 4.393560 12.158464 12.477139 6.222317 6.454401 10.727428 9.675418 1.810374 1.808275 0.000000 4.732503 2.130559 6.400658 4.834573 6.886782 7.688190 4.073965 4.192240 2.758519 5.078401 2.848034 5.131222 6.079134 6.953249 8.359709 6.617114 5.096636 1.106553 6.828151 9.260386 8.922584 2.372219 6.148963 8.863827 5.610981 4.373994 5.682399 5.893338 0.000000 4.806498 2.135084 6.486796 4.862029 6.483499 7.724046 4.132775 4.218200 2.790002 5.162082 2.856387 5.199292 5.895025 6.832993 8.197256 6.614825 4.734240 1.107235 7.194005 9.145997 8.894714 2.344480 6.246413 8.647754 5.685613 3.890449 5.042741 5.650635 1.808718 0.000000 4.657688 2.048503 6.921782 6.201190 7.942810 9.214086 4.442230 5.359461 3.329519 5.724163 3.941051 6.103537 7.354965 8.350775 9.733559 8.114374 4.518491 1.099983 7.288106 10.700728 10.425209 3.659822 7.188811 10.158847 7.137451 3.543676 5.161376 5.169632 1.805482 1.806083 0.000000 3.546321 5.546102 2.130124 5.817218 6.375172 9.680469 3.464129 4.734285 4.615440 2.773966 5.141534 3.585452 6.454968 7.719033 8.470182 8.444218 4.923546 6.795071 1.107401 9.735659 10.245555 6.149347 3.646444 8.214059 8.145834 5.674368 5.207631 5.181898 6.762397 7.373765 7.442752 0.000000 2.244850 4.814749 2.136302 6.413317 6.943273 10.536238 2.838606 5.099299 4.182413 2.750518 5.131632 4.054049 7.126166 8.528252 9.391808 9.223118 3.416531 6.223787 1.102140 10.720818 11.198422 6.156463 4.452463 9.151798 8.811343 4.300344 3.773919 3.473478 6.454288 6.828763 6.693089 1.812381 0.000000 3.813139 6.330361 2.061211 6.803103 6.809772 10.760748 4.062670 5.659660 5.442958 3.337769 6.105311 4.336007 7.231259 8.581474 9.199955 9.488107 4.840395 7.717713 1.100893 10.541574 11.217458 7.184459 4.290953 8.769342 9.277623 5.817312 4.859751 4.918087 7.907964 8.194457 8.305079 1.807232 1.813876 0.000000 11.238671 10.674260 9.565271 5.817237 5.009672 3.424821 9.867731 7.105173 9.506254 8.969065 8.204714 7.569110 4.740043 3.443909 2.187300 3.861443 12.003692 10.679337 10.696941 1.094445 2.179277 8.125551 7.032738 2.520582 4.955053 12.084721 11.657104 13.015443 10.332504 10.194327 11.758661 10.431027 11.471408 11.152300 0.000000 5.685958 5.882411 4.095325 2.674660 1.020148 5.799400 4.471264 2.647788 4.579229 3.534686 3.821085 2.462599 2.093037 3.390941 3.934069 4.569652 6.274957 6.516926 5.506918 5.334173 6.087713 4.430534 2.232025 3.598788 4.717152 6.565744 5.777708 7.240709 6.643630 6.181761 7.542804 5.710797 6.116638 5.987043 6.007660 0.000000 7.411200 7.332443 5.767777 3.304801 1.017075 4.934764 6.156244 3.922845 6.082316 5.241992 5.092977 4.041991 2.103309 2.628969 2.645354 3.960561 7.960872 7.743097 7.143309 3.963828 4.905936 5.430233 3.637080 2.185456 4.474713 8.175600 7.428570 8.949300 7.780899 7.262681 8.797049 7.253169 7.818605 7.561440 4.505140 1.748504 0.000000 11.739001 10.612311 10.570880 6.051682 6.169084 2.093798 10.330679 7.467021 9.652607 9.701654 8.253290 8.305814 5.372487 3.880967 3.435252 3.307498 12.491069 10.287029 11.629700 2.189201 1.095891 7.862270 8.035917 4.348367 4.187254 12.366677 12.303122 13.539477 9.781411 9.781999 11.301242 11.270555 12.258619 12.274400 2.528496 7.172700 5.934311 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6151354 0.1329237 0.1141552</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= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12880 NPrTT= 66195 LenC2= 10717 LenP2D= 33727.</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= 244 RedAO= T EigKep= 3.25D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 232 233 233 233 233 MxSgAt= 38 MxSgA2= 38.</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">-970.131938496247</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.227757746455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095819250208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.324826826391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097069079937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.445457348515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.879369477876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.286338751644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.840881403129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.400135713771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113796962127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.401526046887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001390333116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.401695510392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169463505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.401754673696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059163304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.401759105670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004431975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.401827720469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068614799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.401828004645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000284175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.401827908370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000096275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.401828154705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000246335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.401828169534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.401828169974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.401828170141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.401828170091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000050</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">-970.401828170</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">9.667116602183e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.446890873307e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.919011138213e+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=454274097.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200162 IEndB=      200162 NGot=   939524096 MDV=   492602940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602940 LenY=   492542963</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=  29890 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">3.63482756e-01 -2.73972655e-01 -1.55429941e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 8 7 7 7 6 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004670254 0.003576566 0.006637922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011023239 0.007898976 0.002998399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001931404 -0.011990667 -0.000985676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003085742 0.008539776 0.004189913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002431939 0.008043401 0.007393153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002777732 0.010825729 0.002554261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012431612 -0.005218609 0.004434834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018773994 0.000666346 -0.003387163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002503229 -0.011130182 -0.005728365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015803859 0.005741260 0.000962382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000330038 0.002875807 0.002288239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000260340 0.004036398 -0.000071156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001762514 -0.008033296 -0.006482170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011951338 0.002140977 -0.000420638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001031612 -0.008790693 -0.005167411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000429119 0.003553192 0.000541886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012304630 0.002746053 0.008264563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013072205 -0.000907649 0.000831995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000704901 -0.012715572 0.004619504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009207098 -0.002769771 0.002288092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005541765 0.002565667 0.000991453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003287219 0.003358757 0.000837390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001563357 -0.003599012 -0.000206562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001455654 -0.001779407 -0.000559768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000785657 -0.003258836 -0.000456112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001537474 0.003288559 -0.003093079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001222490 -0.002722610 -0.010773304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007313870 0.002283867 -0.006370489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004994096 0.003241725 0.005073495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005944033 0.005421542 -0.004375196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002946757 0.007944873 0.001005314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004465205 -0.002359588 0.000007339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007530087 -0.000888288 -0.004422080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007050652 -0.004580949 -0.001372386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003786281 -0.002836918 0.000837638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010665209 -0.003104105 0.001782013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011963204 -0.001600443 -0.004533937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000455440 -0.000462874 -0.000134293</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.018773994</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005867914</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">-970.417274239179</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.417323676998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049437819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.417322647217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001029781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.417456398035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133750818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.417455554468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000843567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.417456880078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001325610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.417457010059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.417457019183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.417457020005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.417457020140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.417457020171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-970.417457020</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.658320748193e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.414816523761e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.903526735177e+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=454274097.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200162 IEndB=      200162 NGot=   939524096 MDV=   492602940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602940 LenY=   492542963</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=  29890 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="244">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                     <array dataType="xsd:string" dictRef="x:label" size="244">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 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 V V V V V V V V V V V V V V V V V V 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="244">-18.795270 -18.775291 -18.771639 -14.024555 -14.003347 -13.984580 -9.991083 -9.965582 -9.957494 -9.951948 -9.951876 -9.942461 -9.939797 -9.938070 -9.935484 -9.934883 -9.932658 -9.927604 -9.925926 -9.897807 -9.895437 -0.973407 -0.952793 -0.935514 -0.888156 -0.867196 -0.811345 -0.762635 -0.743808 -0.707926 -0.684504 -0.676488 -0.643363 -0.626013 -0.612655 -0.593764 -0.578316 -0.553853 -0.536593 -0.523561 -0.503310 -0.487458 -0.469017 -0.456814 -0.452513 -0.441961 -0.429156 -0.426227 -0.418303 -0.415727 -0.400098 -0.393460 -0.388609 -0.383455 -0.379498 -0.373505 -0.369457 -0.365615 -0.363905 -0.345633 -0.336569 -0.330536 -0.327768 -0.298764 -0.294645 -0.286658 -0.277270 -0.265034 -0.244938 -0.239209 -0.229145 -0.215727 -0.208630 -0.201544 -0.191336 -0.170058 -0.083339 -0.064086 -0.028495 -0.024874 0.012186 0.023642 0.053546 0.057019 0.069101 0.084027 0.088992 0.095274 0.099239 0.107578 0.121458 0.127498 0.132965 0.136152 0.141617 0.147687 0.154598 0.158715 0.166351 0.170312 0.172785 0.177946 0.180642 0.184733 0.190701 0.192581 0.200306 0.203547 0.210084 0.213754 0.220125 0.226650 0.237519 0.240627 0.244910 0.247877 0.257143 0.267653 0.272816 0.277829 0.282811 0.288166 0.296957 0.307208 0.311072 0.312945 0.319207 0.320970 0.328853 0.332719 0.334034 0.345634 0.350900 0.351005 0.366823 0.376371 0.381443 0.385065 0.393857 0.396378 0.400984 0.406246 0.410795 0.418715 0.429370 0.431528 0.440096 0.446920 0.448385 0.451949 0.456203 0.475634 0.478629 0.501395 0.508638 0.511631 0.539429 0.552816 0.566016 0.580224 0.587074 0.591772 0.608106 0.617948 0.625264 0.629323 0.637593 0.651184 0.665325 0.670661 0.675827 0.692311 0.712597 0.762583 0.765681 0.782096 0.797345 0.805312 0.811948 0.832532 0.857269 0.871456 0.879176 0.897774 0.907370 0.914062 0.917268 0.923110 0.935046 0.953945 0.965910 0.971274 0.990394 0.996122 1.025081 1.032720 1.034474 1.052220 1.060030 1.088999 1.092223 1.096930 1.118924 1.126795 1.133658 1.140214 1.159561 1.179738 1.181723 1.192609 1.213101 1.224803 1.250971 1.287443 1.320795 1.345284 1.398483 1.426781 1.478671 1.494084 1.732853 1.765244 1.812738 22.277922 22.352006 22.476117 22.513402 22.531265 22.535818 22.557968 22.566670 22.592386 22.600415 22.656729 22.676642 22.702373 22.722497 22.794010 31.471182 31.514660 31.583395 41.548447 41.567170 41.579580</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12040.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T06:53:20.000+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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O N N N C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.291155 -0.285150 -0.264432 -0.090080 -0.622765 0.003792 -0.000917 0.352504 0.330287 0.277804 -0.594594 -0.588002 0.034755 0.289091 -0.326399 -0.448439 -0.534454 -0.533458 -0.506645 -0.182696 -0.329482 0.268965 0.292304 0.270231 0.266071 0.267922 0.204920 0.226679 0.234999 0.224597 0.240278 0.252261 0.216547 0.219712 0.236243 0.333805 0.311613 0.243289</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O N N N C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.297165 -0.283649 -0.298993 -0.121016 -0.664754 -0.002013 0.027832 0.318708 0.312962 0.280475 -0.576341 -0.584077 0.125030 0.276780 -0.295973 -0.438361 -0.517344 -0.533805 -0.526286 -0.195035 -0.330870 0.265668 0.289109 0.238658 0.283704 0.255573 0.215514 0.226471 0.231239 0.222077 0.242264 0.213588 0.267264 0.223980 0.231945 0.356892 0.316176 0.243772</array>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.32179606e-02 -3.05125457e-01 -1.32535917e+00</array>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-970.417457</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.284E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.002E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.5119286,1.9135537,-4.4254823,14.0178632,6.2208156,-0.0543171</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H17N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.063218 -0.3051255 -1.3253592</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005189 -0.000056123 0.000040144</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001347 -0.000015181 0.000011136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000013371 -0.000012139 0.000002285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003932 -0.000026946 0.000015315</array>
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                        <array dataType="xsd:double" id="a1.27" size="3">0.000002201 0.000020028 0.000008683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004136 -0.000001392 -0.000003470</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000006255 -0.000002578 0.000003481</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000018770 0.000004390 -0.000006514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001697 0.000010803 -0.000009142</array>
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                        id="a2"
                        x3="3.34395598"
                        y3="2.24116919"
                        z3="-0.03878449"/>
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                        x3="2.80722806"
                        y3="-2.57034869"
                        z3="-0.61851942"/>
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                        x3="-1.1362021"
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                        z3="0.11834889"/>
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                        x3="-1.82507907"
                        y3="-1.19172979"
                        z3="-1.69476686"/>
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                        x3="-5.12741247"
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                        z3="0.84250628"/>
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                        y3="-0.12201226"
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                        x3="0.25603816"
                        y3="0.077447"
                        z3="-0.07815022"/>
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                        z3="-0.11782835"/>
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                        y3="-1.18847184"
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                        id="a38"
                        x3="-7.13062477"
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                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.17879999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H17N3O3/c1-19-12-7-11(8-13(20-2)14(12)21-3)18-15(16)10-5-4-6-17-9-10/h4-9H,16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,20,15,21,11,12,16,14,8,9,10,7,13,5,6,4,2,3,1/E:(1,2)(7,8)(12,13)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:38OOON2NN2C3C3C3C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s4;s2s7;s3s7;s8s9;s8s10;s4s5;s13;s14;s6s14;s1;s2;s3;s15;s6s20;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s5;s5;s21;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211769</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H17N3O3)]</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>
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                        x3="3.34396"
                        y3="2.24117"
                        z3="-0.03878"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.80723"
                        y3="-2.57035"
                        z3="-0.61852"/>
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                        id="a4"
                        x3="-1.1362"
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                        id="a5"
                        x3="-1.82508"
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                        x3="-5.12741"
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                        id="a9"
                        x3="2.47174"
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                        id="a10"
                        x3="2.28385"
                        y3="-1.2840"
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                        id="a11"
                        x3="1.07211"
                        y3="1.23901"
                        z3="0.01476"/>
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                        id="a12"
                        x3="0.87889"
                        y3="-1.18847"
                        z3="-0.2562"/>
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                        id="a13"
                        x3="-2.05908"
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                        z3="-0.60259"/>
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                        id="a14"
                        x3="-3.4916"
                        y3="-0.1197"
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                        id="a15"
                        x3="-4.53166"
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                        x3="-3.8507"
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                        id="a17"
                        x3="5.12751"
                        y3="0.44244"
                        z3="-1.59755"/>
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                        id="a18"
                        x3="2.75562"
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                        x3="3.85345"
                        y3="-3.0435"
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                        x3="-5.86114"
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                        x3="-6.11364"
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                        x3="0.57601"
                        y3="2.1936"
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                        x3="0.30593"
                        y3="-2.12095"
                        z3="-0.2354"/>
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                        x3="-4.31121"
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                        z3="-1.12416"/>
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                        id="a25"
                        x3="-3.06398"
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                        x3="4.99946"
                        y3="1.53279"
                        z3="-1.49231"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.69297"
                        y3="0.09373"
                        z3="-2.55388"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.19401"
                        y3="0.17362"
                        z3="-1.54872"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.23706"
                        y3="3.52401"
                        z3="1.25287"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.04861"
                        y3="3.87106"
                        z3="-0.51221"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.6077"
                        y3="4.24045"
                        z3="0.3213"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.43678"
                        y3="-3.13057"
                        z3="1.33782"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.71797"
                        y3="-2.3599"
                        z3="0.31344"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.14026"
                        y3="-4.03888"
                        z3="-0.05724"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.68393"
                        y3="-1.38884"
                        z3="-0.49081"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.86496"
                        y3="-1.37845"
                        z3="-1.98459"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.57626"
                        y3="-1.42173"
                        z3="-2.34073"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.13063"
                        y3="0.74867"
                        z3="0.78387"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <formula concise="C15H17N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.17879999999985</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/C15H17N3O3/c1-19-12-7-11(8-13(20-2)14(12)21-3)18-15(16)10-5-4-6-17-9-10/h4-9H,16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,20,15,21,11,12,16,14,8,9,10,7,13,5,6,4,2,3,1/E:(1,2)(7,8)(12,13)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:38OOON2NN2C3C3C3C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s4;s2s7;s3s7;s8s9;s8s10;s4s5;s13;s14;s6s14;s1;s2;s3;s15;s6s20;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s5;s5;s21;/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-9758.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=000211769-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">000211769</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 14 14 14 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 2 2 2 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 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">0.000158 0.000043 0.045070 0.012914</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">-4.305738e-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">1575.0402132535</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">572</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.498266"
                                 y3="-0.264024"
                                 z3="-0.460113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.343956"
                                 y3="2.241169"
                                 z3="-0.038784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.807228"
                                 y3="-2.570349"
                                 z3="-0.618519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.136202"
                                 y3="0.251848"
                                 z3="0.118349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.825079"
                                 y3="-1.19173"
                                 z3="-1.694767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.127412"
                                 y3="1.355047"
                                 z3="0.842506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.101075"
                                 y3="-0.122012"
                                 z3="-0.346246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.256038"
                                 y3="0.077447"
                                 z3="-0.07815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.471735"
                                 y3="1.141673"
                                 z3="-0.117828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.283853"
                                 y3="-1.284002"
                                 z3="-0.381438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.072108"
                                 y3="1.239006"
                                 z3="0.014755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.878887"
                                 y3="-1.188472"
                                 z3="-0.256204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.059082"
                                 y3="-0.356233"
                                 z3="-0.602587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.4916"
                                 y3="-0.119704"
                                 z3="-0.248282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.531663"
                                 y3="-1.016295"
                                 z3="-0.605825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.850702"
                                 y3="1.04829"
                                 z3="0.480761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.127511"
                                 y3="0.442436"
                                 z3="-1.597547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.755621"
                                 y3="3.546308"
                                 z3="0.275603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.853453"
                                 y3="-3.043503"
                                 z3="0.315494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.861141"
                                 y3="-0.712636"
                                 z3="-0.238675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.11364"
                                 y3="0.478011"
                                 z3="0.478152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.576008"
                                 y3="2.193604"
                                 z3="0.204852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.305931"
                                 y3="-2.120946"
                                 z3="-0.235398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.311207"
                                 y3="-1.956623"
                                 z3="-1.124159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.063984"
                                 y3="1.746429"
                                 z3="0.781436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.999457"
                                 y3="1.532786"
                                 z3="-1.492306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.692966"
                                 y3="0.093731"
                                 z3="-2.553879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.194007"
                                 y3="0.173623"
                                 z3="-1.548717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.23706"
                                 y3="3.524011"
                                 z3="1.252873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.048612"
                                 y3="3.871058"
                                 z3="-0.512207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.607697"
                                 y3="4.240455"
                                 z3="0.321302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.436779"
                                 y3="-3.130572"
                                 z3="1.337815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.717972"
                                 y3="-2.359899"
                                 z3="0.313444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.140257"
                                 y3="-4.038882"
                                 z3="-0.057241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.683933"
                                 y3="-1.388838"
                                 z3="-0.490812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.864955"
                                 y3="-1.378454"
                                 z3="-1.984589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.576257"
                                 y3="-1.42173"
                                 z3="-2.340734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.130625"
                                 y3="0.748672"
                                 z3="0.783867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C15H17N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.17879999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17N3O3/c1-19-12-7-11(8-13(20-2)14(12)21-3)18-15(16)10-5-4-6-17-9-10/h4-9H,16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,20,15,21,11,12,16,14,8,9,10,7,13,5,6,4,2,3,1/E:(1,2)(7,8)(12,13)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:38OOON2NN2C3C3C3C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s4;s2s7;s3s7;s8s9;s8s10;s4s5;s13;s14;s6s14;s1;s2;s3;s15;s6s20;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s5;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.790330 0.000000 2.864234 4.875949 0.000000 5.687528 4.904478 4.904937 0.000000 6.509201 6.422305 4.951481 2.417821 0.000000 9.847430 8.563058 8.972282 4.203714 4.881519 0.000000 1.408998 2.395443 2.480894 4.279034 5.218218 8.444100 0.000000 4.273055 3.770740 3.716368 1.416813 2.924946 5.609047 2.864593 0.000000 2.489974 1.405670 3.760632 3.723544 5.137520 7.662559 1.430085 2.458346 0.000000 2.439297 3.697034 1.408835 3.782248 4.314704 7.961750 1.421025 2.461211 2.447180 0.000000 3.771360 2.483645 4.233540 2.421125 4.150257 6.255612 2.469696 1.422611 1.409258 2.826812 0.000000 3.741134 4.229217 2.399866 2.505074 3.062827 6.614551 2.466488 1.422039 2.825931 1.413768 2.450184 0.000000 6.559544 6.021394 5.346357 1.319552 1.394873 3.798871 5.171827 2.413067 4.796563 4.446431 3.567948 3.073152 0.000000 7.993976 7.234807 6.768897 2.412544 2.453335 2.457761 6.593403 3.756675 6.096676 5.893147 4.768932 4.499276 1.494519 0.000000 9.062382 8.541544 7.501638 3.696183 2.922699 2.841803 7.689331 4.939311 7.344559 6.824462 6.072376 5.424567 2.559170 1.418959 0.000000 8.503686 7.311360 7.657088 2.852047 3.722064 1.361965 7.097940 4.256786 6.351397 6.619346 4.948494 5.283487 2.521156 1.422908 2.430409 0.000000 1.479456 2.974265 3.926714 6.497286 7.142721 10.580650 2.447611 5.115959 3.119559 3.542019 4.436252 4.744457 7.298968 8.742173 9.818913 9.235515 0.000000 4.254024 1.465730 6.181878 5.101420 6.878530 8.201537 3.736657 4.290228 2.453090 4.897567 2.868083 5.120849 6.259585 7.262360 8.642845 7.065811 4.332271 0.000000 2.956832 5.320983 1.480149 5.982881 6.302058 10.014036 3.088540 4.778774 4.428613 2.458699 5.115292 3.551904 6.559143 7.925670 8.675746 8.724912 4.175490 6.680751 0.000000 10.371480 9.669474 8.873331 4.835571 4.317352 2.445940 8.982301 6.170079 8.537558 8.166258 7.207154 6.756827 3.836028 2.442619 1.412275 2.767727 11.132439 9.625574 10.005667 0.000000 10.679115 9.634421 9.490894 4.995548 5.089339 1.369157 9.270956 6.406459 8.631588 8.623310 7.240775 7.225779 4.278247 2.785689 2.431174 2.333691 11.431241 9.387186 10.572155 1.412529 0.000000 4.676133 2.779057 5.324616 2.590282 4.564456 5.799895 3.470122 2.158840 2.191908 3.918445 1.092479 3.426769 3.754641 4.701293 6.086785 4.580789 5.199174 2.566228 6.179092 7.076711 6.911537 0.000000 4.590678 5.319427 2.570064 2.799113 2.744887 6.539543 3.438147 2.204574 3.917807 2.152668 3.455269 1.094632 2.973605 4.292596 4.975921 5.275845 5.627967 6.195149 3.706684 6.325830 6.962372 4.345354 0.000000 8.995147 8.797785 7.162712 4.062244 2.662985 3.937146 7.675472 5.107965 7.524656 6.670747 6.363116 5.317939 2.811646 2.193898 1.096124 3.437635 9.750332 9.065409 8.361554 2.175748 3.426895 6.547941 4.704770 0.000000 7.922815 6.479138 7.420618 2.527805 4.037232 2.101106 6.539930 3.814044 5.640797 6.255809 4.237043 5.023602 2.710449 2.173851 3.422166 1.093951 8.629053 6.112547 8.426831 3.861569 3.316816 3.712406 5.229423 4.347350 0.000000 2.131934 2.314134 4.733401 6.471578 7.351073 10.394057 2.766887 5.159251 2.903711 4.067287 4.216825 5.090412 7.360908 8.739357 9.905852 9.080366 1.102877 3.494935 5.052117 11.160918 11.335616 4.783715 6.079372 9.949873 8.380610 0.000000 2.133015 3.571697 3.794595 6.414437 6.698910 10.467386 2.730257 5.080928 3.459248 3.524411 4.584774 4.633633 7.042738 8.505789 9.493200 9.116715 1.106795 4.866165 4.333627 10.835108 11.230477 5.382324 5.433804 9.344687 8.603837 1.814319 0.000000 2.062070 3.831114 4.457008 7.517792 8.135801 11.631347 3.331601 6.118112 4.103641 4.333188 5.460159 5.637055 8.324025 9.776919 10.832587 10.284941 1.100935 5.150305 4.393561 12.158464 12.477140 6.222318 6.454401 10.727428 9.675419 1.810375 1.808275 0.000000 4.732503 2.130559 6.400658 4.834573 6.886782 7.688189 4.073965 4.192240 2.758519 5.078400 2.848034 5.131222 6.079133 6.953249 8.359710 6.617114 5.096637 1.106553 6.828151 9.260386 8.922584 2.372219 6.148963 8.863827 5.610982 4.373994 5.682399 5.893338 0.000000 4.806498 2.135084 6.486796 4.862029 6.483498 7.724046 4.132775 4.218200 2.790002 5.162081 2.856387 5.199292 5.895024 6.832993 8.197256 6.614825 4.734240 1.107235 7.194004 9.145997 8.894714 2.344480 6.246413 8.647754 5.685613 3.890449 5.042741 5.650635 1.808718 0.000000 4.657688 2.048503 6.921782 6.201190 7.942810 9.214085 4.442230 5.359460 3.329519 5.724162 3.941050 6.103537 7.354964 8.350774 9.733559 8.114374 4.518491 1.099983 7.288105 10.700728 10.425209 3.659822 7.188810 10.158847 7.137452 3.543676 5.161375 5.169632 1.805481 1.806083 0.000000 3.546322 5.546102 2.130124 5.817217 6.375171 9.680469 3.464129 4.734285 4.615440 2.773966 5.141534 3.585451 6.454967 7.719033 8.470181 8.444217 4.923547 6.795072 1.107402 9.735659 10.245555 6.149347 3.646444 8.214059 8.145834 5.674368 5.207631 5.181899 6.762397 7.373765 7.442752 0.000000 2.244850 4.814749 2.136302 6.413317 6.943273 10.536238 2.838606 5.099300 4.182413 2.750518 5.131633 4.054049 7.126167 8.528252 9.391809 9.223119 3.416532 6.223788 1.102140 10.720818 11.198423 6.156464 4.452464 9.151798 8.811344 4.300345 3.773919 3.473479 6.454289 6.828763 6.693089 1.812382 0.000000 3.813139 6.330361 2.061210 6.803103 6.809772 10.760748 4.062671 5.659661 5.442958 3.337769 6.105311 4.336007 7.231259 8.581474 9.199955 9.488108 4.840395 7.717714 1.100894 10.541574 11.217458 7.184459 4.290953 8.769342 9.277623 5.817312 4.859751 4.918088 7.907965 8.194457 8.305079 1.807233 1.813876 0.000000 11.238671 10.674261 9.565271 5.817237 5.009673 3.424821 9.867732 7.105173 9.506254 8.969066 8.204714 7.569111 4.740044 3.443909 2.187300 3.861443 12.003693 10.679337 10.696941 1.094445 2.179278 8.125551 7.032739 2.520583 4.955052 12.084721 11.657105 13.015444 10.332504 10.194327 11.758661 10.431027 11.471409 11.152300 0.000000 5.685958 5.882411 4.095325 2.674660 1.020147 5.799399 4.471265 2.647788 4.579229 3.534686 3.821084 2.462599 2.093037 3.390941 3.934069 4.569652 6.274957 6.516926 5.506918 5.334173 6.087713 4.430533 2.232025 3.598788 4.717151 6.565744 5.777708 7.240709 6.643630 6.181760 7.542804 5.710797 6.116638 5.987044 6.007660 0.000000 7.411201 7.332443 5.767778 3.304801 1.017075 4.934764 6.156245 3.922845 6.082316 5.241992 5.092977 4.041991 2.103309 2.628969 2.645354 3.960561 7.960872 7.743097 7.143309 3.963828 4.905936 5.430232 3.637080 2.185456 4.474713 8.175600 7.428570 8.949300 7.780899 7.262681 8.797048 7.253169 7.818606 7.561441 4.505141 1.748504 0.000000 11.739001 10.612311 10.570880 6.051682 6.169085 2.093798 10.330679 7.467021 9.652607 9.701654 8.253290 8.305815 5.372487 3.880968 3.435252 3.307497 12.491069 10.287029 11.629701 2.189201 1.095891 7.862269 8.035918 4.348368 4.187254 12.366676 12.303122 13.539477 9.781411 9.781998 11.301242 11.270555 12.258620 12.274401 2.528495 7.172701 5.934311 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H17N3O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.39796"
                                 y3="-0.221024"
                                 z3="-0.042309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.205136"
                                 y3="2.301393"
                                 z3="-0.019423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.734597"
                                 y3="-2.549709"
                                 z3="-0.161824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.261718"
                                 y3="0.292077"
                                 z3="-0.271956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.850978"
                                 y3="-1.42242"
                                 z3="1.327772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.291722"
                                 y3="1.432678"
                                 z3="-0.631545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.995836"
                                 y3="-0.084397"
                                 z3="-0.067897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.139703"
                                 y3="0.110716"
                                 z3="-0.169556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.346357"
                                 y3="1.189698"
                                 z3="-0.069846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.190361"
                                 y3="-1.250293"
                                 z3="-0.173768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.941245"
                                 y3="1.285008"
                                 z3="-0.120662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.780285"
                                 y3="-1.15797"
                                 z3="-0.217359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.143945"
                                 y3="-0.433137"
                                 z3="0.389072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.593699"
                                 y3="-0.166827"
                                 z3="0.142336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.608259"
                                 y3="-1.123229"
                                 z3="0.40579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.996683"
                                 y3="1.09348"
                                 z3="-0.381015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.075845"
                                 y3="0.312325"
                                 z3="1.159691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.59214"
                                 y3="3.630235"
                                 z3="-0.10176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.738176"
                                 y3="-2.858346"
                                 z3="-1.205094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.956241"
                                 y3="-0.787063"
                                 z3="0.151904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.252336"
                                 y3="0.495369"
                                 z3="-0.360866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.429109"
                                 y3="2.249845"
                                 z3="-0.138493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.214289"
                                 y3="-2.084814"
                                 z3="-0.35458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.355705"
                                 y3="-2.128407"
                                 z3="0.762609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.23087"
                                 y3="1.841252"
                                 z3="-0.607062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.934352"
                                 y3="1.403866"
                                 z3="1.229366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.690706"
                                 y3="-0.185271"
                                 z3="2.070219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.140806"
                                 y3="0.070325"
                                 z3="1.020582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.027198"
                                 y3="3.75004"
                                 z3="-1.045659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.921471"
                                 y3="3.81976"
                                 z3="0.75862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.435571"
                                 y3="4.335999"
                                 z3="-0.079792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.27333"
                                 y3="-2.7941"
                                 z3="-2.208154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.596424"
                                 y3="-2.170125"
                                 z3="-1.138196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.050401"
                                 y3="-3.894617"
                                 z3="-1.003531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.760598"
                                 y3="-1.506271"
                                 z3="0.335092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.876554"
                                 y3="-1.636787"
                                 z3="1.540484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.568279"
                                 y3="-1.759979"
                                 z3="1.964934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.284975"
                                 y3="0.794247"
                                 z3="-0.573719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C15H17N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.17879999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17N3O3/c1-19-12-7-11(8-13(20-2)14(12)21-3)18-15(16)10-5-4-6-17-9-10/h4-9H,16H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,20,15,21,11,12,16,14,8,9,10,7,13,5,6,4,2,3,1/E:(1,2)(7,8)(12,13)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:38OOON2NN2C3C3C3C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s4;s2s7;s3s7;s8s9;s8s10;s4s5;s13;s14;s6s14;s1;s2;s3;s15;s6s20;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s5;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6151354 0.1329237 0.1141552</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= 12880 NPrTT= 66195 LenC2= 10717 LenP2D= 33727.</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= 244 RedAO= T EigKep= 3.25D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38.</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">-970.164355598480</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.253245758645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088890160165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.335883160366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082637401721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.645060136312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.690823024053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.334141239510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.689081103198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.416163635421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082022395910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.416963085374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000799449953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.417237108210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000274022836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.417270671896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033563687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.417279314821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008642925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.417450996442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171681621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.417455270157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004273715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.417452849077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002421080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.417455550335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002701258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.417455631931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.417455632745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.417455632925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-970.417455632978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-970.417455633</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">9.658320986215e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.414816583822e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.903526816314e+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">IVT=      200566 IEndB=      200566 NGot=   402653184 MDV=   402529039</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402529039 LenY=   402469062</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">Fock matrices will be formed incrementally for  20 cycles.</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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 402652556 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 710000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 9.37D+02 2.15D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.89D+02 2.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 8.72D-01 7.53D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 5.40D-04 1.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 7.87D-08 2.84D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 6.72D-12 2.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.87D-15 3.27D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 554 with 117 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 224.72 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">359.678 -6.574 203.638 -0.516 -12.107 110.833</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">608.944 -24.783 410.401 9.444 -51.847 189.031</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">PT3837.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T07:09:33.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.79527 -18.77529 -18.77164 -14.02456 -14.00335 -13.98458 -9.99109 -9.96559 -9.95748 -9.95194 -9.95187 -9.94246 -9.93979 -9.93807 -9.93548 -9.93488 -9.93266 -9.92761 -9.92593 -9.89781 -9.89543 -0.97340 -0.95279 -0.93551 -0.88816 -0.86719 -0.81135 -0.76264 -0.74381 -0.70793 -0.68450 -0.67649 -0.64336 -0.62601 -0.61266 -0.59376 -0.57831 -0.55385 -0.53659 -0.52356 -0.50331 -0.48746 -0.46902 -0.45681 -0.45251 -0.44196 -0.42916 -0.42623 -0.41830 -0.41572 -0.40010 -0.39346 -0.38861 -0.38346 -0.37950 -0.37350 -0.36946 -0.36562 -0.36391 -0.34563 -0.33657 -0.33054 -0.32777 -0.29876 -0.29464 -0.28666 -0.27727 -0.26503 -0.24494 -0.23921 -0.22915 -0.21573 -0.20863 -0.20154 -0.19133 -0.17006</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.08334 -0.06409 -0.02849 -0.02487 0.01219 0.02364 0.05354 0.05702 0.06910 0.08403 0.08899 0.09528 0.09924 0.10758 0.12146 0.12750 0.13296 0.13615 0.14162 0.14770 0.15460 0.15871 0.16636 0.17031 0.17277 0.17795 0.18064 0.18474 0.19070 0.19259 0.20030 0.20354 0.21011 0.21374 0.22011 0.22666 0.23752 0.24061 0.24495 0.24788 0.25713 0.26766 0.27282 0.27784 0.28281 0.28820 0.29698 0.30723 0.31107 0.31297 0.31920 0.32095 0.32886 0.33270 0.33400 0.34564 0.35089 0.35098 0.36682 0.37634 0.38144 0.38507 0.39384 0.39637 0.40098 0.40625 0.41079 0.41872 0.42939 0.43154 0.44010 0.44691 0.44837 0.45189 0.45621 0.47564 0.47865 0.50145 0.50864 0.51161 0.53945 0.55282 0.56602 0.58025 0.58707 0.59179 0.60812 0.61796 0.62523 0.62933 0.63756 0.65120 0.66530 0.67067 0.67585 0.69228 0.71265 0.76258 0.76570 0.78210 0.79733 0.80531 0.81195 0.83252 0.85726 0.87146 0.87917 0.89777 0.90738 0.91406 0.91726 0.92312 0.93506 0.95395 0.96592 0.97132 0.99043 0.99612 1.02508 1.03274 1.03445 1.05223 1.06003 1.08901 1.09223 1.09690 1.11887 1.12674 1.13367 1.14030 1.15958 1.17973 1.18167 1.19261 1.21311 1.22483 1.25096 1.28744 1.32084 1.34528 1.39847 1.42674 1.47866 1.49410 1.73286 1.76528 1.81273 22.27792 22.35201 22.47612 22.51341 22.53127 22.53582 22.55797 22.56667 22.59239 22.60041 22.65673 22.67665 22.70238 22.72250 22.79402 31.47118 31.51466 31.58339 41.54845 41.56717 41.57958</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O N N N C C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.297236 -0.283593 -0.298985 -0.121145 -0.664636 -0.002018 0.028073 0.318789 0.312713 0.280506 -0.576223 -0.584181 0.124901 0.276940 -0.296075 -0.438410 -0.517322 -0.533813 -0.526403 -0.195028 -0.330826 0.265636 0.289148 0.238689 0.283719 0.255562 0.215483 0.226471 0.231262 0.222075 0.242250 0.213607 0.267301 0.223994 0.231941 0.356914 0.316156 0.243764</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O N N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.297236 -0.283593 -0.298985 -0.121145 0.008434 -0.002018 0.028073 0.318789 0.312713 0.280506 -0.310587 -0.295033 0.124901 0.276940 -0.057386 -0.154692 0.180194 0.161774 0.178499 0.036913 -0.087062</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">-3.30691352e-03 -5.05594373e-01 1.26445311e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.59678343e+02 -6.57386239e+00 2.03638121e+02 -5.16424605e-01 -1.21068369e+01 1.10833244e+02</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">-5.3977 -0.9513 -0.0005 0.0006 0.0007 5.9506 27.8517 33.2579 45.2633</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">27.8425 33.2186 45.2572 67.8057 78.3792 82.6743 88.3197 106.1464 133.0628 155.7933 167.5075 176.3416 183.3562 199.1598 213.7464 230.1651 273.3709 278.5175 294.8059 311.3973 331.1990 373.0415 398.2679 417.2151 423.7769 444.6437 465.4870 499.0890 506.7253 560.4399 569.8209 599.5114 610.2907 619.6124 635.0147 688.6416 696.9626 719.4398 727.0685 754.2214 782.9420 819.0706 841.5553 865.9956 875.7252 913.9702 929.0828 950.9657 956.2116 984.5688 989.9596 1001.3103 1024.9258 1054.2907 1065.9846 1108.7828 1111.9047 1112.9787 1114.7604 1126.5120 1143.5427 1153.0799 1160.1010 1165.2505 1195.7463 1203.1212 1212.5210 1303.4387 1312.0801 1322.7925 1347.3509 1358.7266 1405.7492 1412.4567 1417.8081 1433.6470 1443.2317 1453.3028 1457.0929 1458.7105 1466.3480 1467.5237 1479.9137 1481.5462 1486.9646 1549.1911 1558.9900 1581.0015 1589.3625 1600.2443 1637.1308 2964.9052 2972.5376 2975.3612 3055.1857 3079.3427 3080.3038 3120.9975 3123.9922 3124.8187 3128.7351 3136.6950 3153.1579 3161.1822 3167.9129 3176.3669 3514.7993 3664.0863</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">4.7529 4.6396 4.6953 3.3410 3.8599 2.8431 3.2552 3.3358 3.9523 1.2684 1.5021 2.7066 3.2315 3.1293 1.8166 5.0005 5.7197 1.8672 3.8856 5.1415 3.9043 3.7928 3.2640 2.4755 6.3032 2.9339 2.0387 4.6531 6.1041 1.8950 2.4787 5.2462 3.8352 5.6581 4.7074 6.5838 4.1812 1.8983 6.0347 4.2171 4.5460 1.7259 1.6503 3.6260 1.8068 5.9845 1.3531 8.8476 1.4894 1.4347 5.2673 3.4535 3.8497 1.9503 6.5687 1.2391 1.2410 1.2585 1.7644 1.9538 2.0621 1.3973 1.4530 1.8774 1.7731 1.5264 1.4941 5.4928 7.3542 1.3441 4.8279 3.9269 2.4483 2.1638 1.3355 1.3063 1.3138 1.3095 1.1524 1.7612 1.0499 1.6935 1.3706 1.0546 1.0602 5.6217 7.6421 5.9035 3.8553 2.9453 1.8978 1.0325 1.0335 1.0320 1.1040 1.0993 1.1007 1.1039 1.1046 1.1003 1.0875 1.0915 1.0914 1.0926 1.0995 1.0907 1.0460 1.1024</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0022 0.0030 0.0057 0.0091 0.0140 0.0114 0.0150 0.0221 0.0412 0.0181 0.0248 0.0496 0.0640 0.0731 0.0489 0.1561 0.2518 0.0853 0.1990 0.2937 0.2523 0.3110 0.3050 0.2539 0.6669 0.3418 0.2603 0.6829 0.9235 0.3507 0.4742 1.1109 0.8416 1.2798 1.1184 1.8396 1.1966 0.5789 1.8796 1.4134 1.6419 0.6822 0.6886 1.6022 0.8164 2.9454 0.6881 4.7142 0.8023 0.8194 3.0414 2.0401 2.3827 1.2772 4.3978 0.8975 0.9039 0.9185 1.2918 1.4608 1.5887 1.0946 1.1521 1.5019 1.4937 1.3018 1.2942 5.4983 7.4594 1.3857 5.1638 4.2713 2.8505 2.5435 1.5818 1.5819 1.6123 1.6296 1.4416 2.2080 1.3301 2.1488 1.7686 1.3639 1.3812 7.9492 10.9433 8.6940 5.7380 4.4438 2.9969 5.3474 5.3805 5.3830 6.0713 6.1414 6.1531 6.3351 6.3513 6.3302 6.2719 6.3275 6.3935 6.4331 6.5009 6.4838 7.6133 8.7199</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">4.0653 0.6264 0.3447 2.8830 7.8061 5.9613 7.9948 1.2842 3.0354 0.0566 2.1777 1.0399 5.4150 6.2628 1.0404 1.5384 4.2562 1.9935 6.5495 5.9274 15.1297 6.1572 3.5802 35.6041 2.9737 19.5645 80.6485 5.8290 3.2820 51.4651 47.4041 3.7217 5.6067 8.0898 7.0727 12.2265 2.2631 40.1474 15.5377 20.6736 2.9147 33.8948 28.2113 1.6173 35.9648 25.9155 1.4542 66.2647 7.2492 1.4394 51.3766 36.1250 5.7909 7.8287 263.6543 14.7153 4.7423 0.1490 5.3967 12.1288 1.8346 3.8034 25.1158 19.3757 119.9451 37.8948 38.3185 49.0603 33.2830 5.7654 63.5708 67.3656 43.2913 12.3178 22.0484 7.2490 6.9662 44.2309 12.1581 9.1148 13.5420 180.5537 55.0704 14.7694 31.2087 52.3828 161.2331 49.0825 216.7199 30.6545 296.3996 59.1571 102.0475 85.2193 41.7187 34.7775 31.5749 22.9809 19.4333 26.5843 2.3964 22.7053 1.3804 14.6488 21.4717 2.5700 17.7067 34.1211</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 8 8 7 7 7 6 6 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 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12312">-0.01 0.01 0.01 0.02 0.01 -0.08 -0.02 0.00 0.08 0.00 -0.02 0.04 0.05 -0.16 -0.12 -0.02 0.13 0.24 -0.01 0.00 0.01 0.00 -0.02 0.02 0.01 0.00 -0.03 -0.01 -0.01 0.04 0.01 -0.02 -0.02 -0.01 -0.02 0.04 0.01 -0.06 -0.03 0.00 -0.01 -0.02 0.01 -0.06 -0.20 -0.01 0.08 0.20 -0.01 0.09 -0.02 0.03 0.00 -0.13 -0.04 -0.03 0.10 0.01 -0.01 -0.17 -0.01 0.09 0.06 0.02 -0.02 -0.04 -0.03 -0.03 0.05 0.02 -0.12 -0.37 -0.02 0.12 0.34 -0.01 0.09 -0.09 -0.02 0.15 0.01 -0.01 0.08 -0.01 0.04 -0.05 -0.13 0.02 0.03 -0.14 0.03 0.01 -0.17 -0.05 -0.06 0.10 -0.03 -0.02 0.09 -0.04 -0.02 0.14 0.01 -0.04 -0.31 0.05 -0.18 -0.10 0.06 -0.18 -0.15 -0.01 0.13 0.09 0.00 -0.02 -0.12 -0.04 0.00 -0.02 0.04 0.01 0.04 0.00 0.06 0.15 0.04 0.03 0.11 0.01 -0.04 -0.05 0.00 0.01 -0.01 0.00 0.05 0.14 -0.02 0.02 0.04 0.02 0.02 0.06 -0.02 0.04 0.11 0.02 0.04 0.13 0.01 0.04 0.11 0.01 0.01 0.03 -0.01 -0.04 -0.08 0.01 0.01 0.04 -0.13 -0.02 -0.19 -0.06 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                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.17879999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H17N3O3/c1-19-12-7-11(8-13(20-2)14(12)21-3)18-15(16)10-5-4-6-17-9-10/h4-9H,16H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,20,15,21,11,12,16,14,8,9,10,7,13,5,6,4,2,3,1/E:(1,2)(7,8)(12,13)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2/rA:38OOON2NN2C3C3C3C3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s4;s2s7;s3s7;s8s9;s8s10;s4s5;s13;s14;s6s14;s1;s2;s3;s15;s6s20;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s5;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
