<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295462</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.70787"
                        y3="0.0814"
                        z3="1.4180"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.88052"
                        y3="-0.05216"
                        z3="1.25958"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.00432"
                        y3="0.0199"
                        z3="-1.68089"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.86892"
                        y3="-0.03755"
                        z3="-1.84853"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.02619"
                        y3="-1.14468"
                        z3="0.01372"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.00044"
                        y3="1.12101"
                        z3="0.02804"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.11338"
                        y3="0.00214"
                        z3="0.12963"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.09748"
                        y3="-0.02603"
                        z3="0.07748"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.06468"
                        y3="-1.89156"
                        z3="-1.30575"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.00022"
                        y3="-2.09618"
                        z3="1.19289"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.03956"
                        y3="2.06505"
                        z3="1.21234"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.02345"
                        y3="1.87736"
                        z3="-1.28695"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.16327"
                        y3="0.01075"
                        z3="-0.8910"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.08629"
                        y3="-0.03244"
                        z3="-1.00067"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.95613"
                        y3="-2.52765"
                        z3="-1.38774"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.80806"
                        y3="-2.55271"
                        z3="-1.41342"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.06673"
                        y3="-1.22578"
                        z3="-2.17901"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.21614"
                        y3="-1.59219"
                        z3="2.14472"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.99486"
                        y3="-2.55874"
                        z3="1.29297"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.72465"
                        y3="-2.9111"
                        z3="1.08004"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.72734"
                        y3="2.84725"
                        z3="1.12504"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.01608"
                        y3="2.5615"
                        z3="1.29247"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.1633"
                        y3="1.55296"
                        z3="2.1645"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.03726"
                        y3="1.22062"
                        z3="-2.16626"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.85818"
                        y3="2.52733"
                        z3="-1.38718"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.90641"
                        y3="2.52807"
                        z3="-1.36085"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.36398"
                        y3="-0.64375"
                        z3="1.54565"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.3043"
                        y3="0.04068"
                        z3="2.0583"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <formula concise="C10H14N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11919999999992</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/C10H14N2O2/c1-7(2)9(13,5-11)8(3,4)10(7,14)6-12/h13-14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.2,6.2,11.1,12.1/rA:28OON1N1CCCCCCCCC2C2HHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s2s5s6;s5;s5;s6;s6;s3s7;s4s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12177.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=000295462.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000295462</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 14 14 12 12 12 12 12 12 12 12 12 12 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="28">15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 2 2 0 0 0 0 0 0 0 0 0 0 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="28">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">7 27 8 28 13 14 7 8 9 10 7 8 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4211 0.9862 1.4182 0.9892 1.1538 1.1539 1.5845 1.5868 1.5167 1.5154 1.582 1.588 1.515 1.5172 1.4643 1.4629 1.0982 1.1002 1.0981 1.0985 1.1015 1.0965 1.0989 1.0984 1.1 1.0976 1.0999 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">7 8 7 7 7 8 8 9 7 7 7 8 8 11 1 1 1 5 5 6 2 2 2 5 5 6 5 5 5 15 15 16 5 5 5 18 18 19 6 6 6 21 21 22 6 6 6 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">27 28 8 9 10 9 10 10 8 11 12 11 12 12 5 6 13 6 13 13 5 6 14 6 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">110.7707 110.4659 88.4358 113.7438 114.1723 113.5828 113.5173 111.6036 88.4829 114.1219 113.4 114.074 113.4508 111.549 113.1858 108.2574 109.369 91.3814 116.4389 117.1227 114.2984 114.8795 103.9463 91.075 116.4822 116.5622 111.7639 111.1581 113.1612 106.771 106.8749 106.7391 112.5011 110.4934 112.0272 106.9642 107.4547 107.1104 111.3097 111.1998 112.4453 107.7297 105.7489 108.1328 113.3458 111.1589 111.4692 106.8974 106.871 106.7315</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">3 4 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">13 14 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">7 8 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">15 16 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.5269</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0778</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.1411</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1696</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">27 27 27 28 28 28 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">7 7 7 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">5 6 13 5 6 14 1 6 13 1 6 13 1 6 13 2 6 14 2 6 14 2 6 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 5 13 1 5 13 1 5 13 2 5 14 2 5 14 2 5 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">76.1423 175.8669 -55.4628 57.5828 -45.8359 -174.3752 104.574 -5.9893 -127.408 -140.2614 109.1754 -12.2434 -10.5946 -121.1578 117.4235 -112.0783 5.9661 126.565 132.6074 -109.3482 11.2507 3.6979 121.7423 -117.6588 70.6562 -170.1562 -50.0582 169.8331 -70.9793 49.1187 -60.2893 58.8984 178.9964 35.3721 154.8428 -85.8143 -63.9909 55.4797 174.8227 166.0972 -74.4321 44.9108 -109.0178 5.9849 126.8322 6.7829 121.7856 -117.367 136.0012 -108.9961 11.8512 111.5646 -5.9753 -126.5066 -4.2804 -121.8203 117.6484 -133.5017 108.9584 -11.5729 81.1137 -158.7604 -37.3342 -179.1981 -59.0722 62.354 -49.0277 71.0982 -167.4756 50.3237 170.7559 -70.3012 -48.667 71.7652 -169.2919 -179.1606 -58.7284 60.2145</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 6091 LenP2D= 21448.</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= 168 RedAO= T EigKep= 7.98D-04 NBF= 168</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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 15 out of a maximum of 168</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="78">0.00108 0.00398 0.00539 0.00560 0.00585 0.01316 0.01453 0.03127 0.03219 0.03286 0.03465 0.04728 0.05121 0.05369 0.05384 0.05395 0.05481 0.05821 0.05831 0.05853 0.05873 0.06081 0.06347 0.06609 0.06761 0.07406 0.07796 0.07910 0.08264 0.09413 0.10118 0.10497 0.10751 0.11684 0.13101 0.14382 0.15241 0.15954 0.15999 0.16000 0.16000 0.16002 0.16008 0.16011 0.16014 0.16089 0.16229 0.16558 0.17003 0.20303 0.20872 0.23243 0.24899 0.26081 0.28941 0.30655 0.30885 0.31726 0.33334 0.33607 0.33680 0.33735 0.33772 0.33808 0.33834 0.33879 0.33920 0.34002 0.34080 0.34525 0.36570 0.36919 0.40181 0.42539 0.49966 0.50195 1.12315 1.31915</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.05848709D-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">0.00181324 0.00000152 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000130 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="160">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="160">2.78115 1.87494 2.75858 1.87716 2.25647 2.25306 3.02942 3.03520 2.91355 2.90638 3.01299 3.03596 2.90843 2.91476 2.77624 2.77399 2.08825 2.08708 2.08059 2.08203 2.08592 2.09102 2.08685 2.08712 2.07946 2.08080 2.08694 2.08730 1.90995 1.87663 1.51831 1.99620 2.01178 2.00275 2.00656 1.90639 1.52321 2.02433 1.98794 2.00906 1.99472 1.90388 1.95251 1.87492 1.92630 1.58215 2.04061 2.06089 1.98977 1.98482 1.85040 1.57260 2.02852 2.03549 1.91855 1.91332 1.98867 1.88783 1.87700 1.87543 1.98044 1.91207 1.92323 1.87067 1.89376 1.88046 1.91661 1.90779 1.97982 1.89227 1.86904 1.89619 1.99191 1.90956 1.91606 1.87540 1.87987 1.88803 3.12555 3.11603 3.13854 3.10378 1.32337 3.03342 -0.98084 0.99772 -0.77224 -3.03163 1.61065 -0.29355 -2.42733 -2.65011 1.72888 -0.40490 -0.41865 -2.32285 1.82656 -1.73647 0.29125 2.38618 2.53050 -1.72496 0.36996 0.29775 2.32547 -1.86279 1.24446 -2.96579 -0.86359 2.96120 -1.24905 0.85316 -1.03960 1.03334 3.13555 0.84322 2.93296 -1.28425 -0.88398 1.20576 -3.01144 3.11887 -1.07457 0.99141 -1.68239 0.29340 2.41013 0.35452 2.33032 -1.83614 2.58624 -1.72115 0.39558 1.73934 -0.29281 -2.38170 -0.31184 -2.34398 1.85031 -2.53573 1.71531 -0.37359 1.40945 -2.79988 -0.68100 -3.13210 -1.05825 1.06063 -0.86310 1.21074 -2.95356 0.90221 3.00384 -1.20994 -0.81199 1.28963 -2.92414 -3.08879 -0.98716 1.08225</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="160">-0.00015 -0.00003 -0.00006 -0.00005 -0.00019 -0.00018 0.00003 -0.00003 0.00007 0.00005 -0.00013 -0.00001 0.00012 0.00009 0.00008 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00006 0.00009 -0.00003 0.00000 0.00005 0.00001 0.00001 -0.00004 0.00001 0.00000 0.00002 0.00004 -0.00002 -0.00004 0.00002 -0.00004 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00005 -0.00002 -0.00002 0.00003 0.00005 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00008 0.00007 0.00005 -0.00001 0.00001 0.00000 0.00004 0.00004 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00004 0.00001 0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="160">0.00001 -0.00003 0.00007 -0.00001 0.00001 0.00001 0.00005 -0.00003 0.00004 -0.00004 -0.00002 -0.00008 -0.00003 0.00006 -0.00002 0.00000 0.00002 0.00003 0.00002 0.00003 0.00002 -0.00003 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00005 -0.00006 0.00001 0.00000 0.00013 0.00005 -0.00014 -0.00003 0.00005 0.00003 -0.00003 0.00003 -0.00001 -0.00005 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00011 0.00000 -0.00002 0.00003 0.00007 0.00004 0.00002 -0.00001 0.00005 -0.00004 0.00001 -0.00003 0.00001 -0.00010 0.00003 -0.00004 0.00002 0.00008 -0.00002 -0.00002 0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00022 0.00048 -0.00009 0.00079 0.00076 0.00076 -0.00004 -0.00002 -0.00005 0.00007 0.00011 0.00009 0.00013 0.00017 0.00015 0.00020 0.00024 0.00022 -0.00009 -0.00011 -0.00002 -0.00010 -0.00012 -0.00003 0.00003 0.00002 0.00010 -0.00067 -0.00071 -0.00072 -0.00063 -0.00068 -0.00069 -0.00081 -0.00086 -0.00087 -0.00163 -0.00175 -0.00169 -0.00164 -0.00175 -0.00169 -0.00156 -0.00167 -0.00161 -0.00011 -0.00011 -0.00010 -0.00005 -0.00004 -0.00004 -0.00012 -0.00011 -0.00011 -0.00001 0.00010 -0.00001 -0.00008 0.00004 -0.00007 -0.00002 0.00009 -0.00002 -0.00018 -0.00020 -0.00021 -0.00009 -0.00010 -0.00012 -0.00012 -0.00013 -0.00015 -0.00009 -0.00007 -0.00010 -0.00013 -0.00011 -0.00013 -0.00012 -0.00010 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="160">-0.00056 0.00001 -0.00024 -0.00011 -0.00020 -0.00019 0.00021 -0.00009 0.00004 0.00029 -0.00060 -0.00002 0.00046 0.00010 0.00031 0.00016 -0.00011 -0.00008 -0.00002 -0.00009 -0.00016 -0.00001 -0.00005 -0.00015 -0.00002 -0.00002 -0.00010 -0.00008 0.00032 0.00098 0.00016 -0.00001 0.00028 -0.00051 -0.00003 0.00009 0.00039 0.00002 -0.00001 0.00020 -0.00037 -0.00014 0.00069 -0.00007 -0.00010 0.00013 -0.00041 -0.00015 0.00011 0.00055 -0.00037 0.00004 -0.00001 -0.00021 0.00002 -0.00004 -0.00023 0.00013 0.00001 0.00013 -0.00051 0.00001 -0.00004 0.00034 0.00016 0.00008 -0.00016 0.00004 -0.00020 0.00015 -0.00024 0.00042 -0.00021 -0.00009 0.00002 0.00006 0.00004 0.00022 -0.00008 -0.00050 -0.00014 0.00065 -0.00021 0.00016 -0.00015 0.00281 0.00241 0.00258 0.00128 0.00119 0.00142 0.00079 0.00070 0.00093 0.00118 0.00109 0.00132 -0.00189 -0.00124 -0.00146 -0.00188 -0.00122 -0.00145 -0.00150 -0.00085 -0.00108 0.00201 0.00215 0.00213 0.00193 0.00207 0.00206 0.00154 0.00168 0.00167 -0.00070 -0.00059 -0.00052 -0.00103 -0.00093 -0.00085 -0.00038 -0.00028 -0.00020 -0.00196 -0.00120 -0.00165 -0.00153 -0.00076 -0.00121 -0.00173 -0.00097 -0.00142 0.00143 0.00116 0.00122 0.00118 0.00091 0.00096 0.00154 0.00128 0.00133 0.00001 0.00013 0.00056 0.00063 0.00074 0.00118 0.00015 0.00027 0.00070 -0.00029 -0.00042 -0.00021 -0.00057 -0.00070 -0.00048 -0.00041 -0.00054 -0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="160">-0.00055 -0.00002 -0.00017 -0.00013 -0.00018 -0.00018 0.00027 -0.00012 0.00008 0.00025 -0.00062 -0.00010 0.00043 0.00016 0.00030 0.00016 -0.00009 -0.00005 0.00000 -0.00006 -0.00014 -0.00004 -0.00005 -0.00013 0.00000 0.00000 -0.00008 -0.00006 0.00037 0.00093 0.00016 -0.00001 0.00041 -0.00046 -0.00017 0.00006 0.00044 0.00005 -0.00004 0.00023 -0.00038 -0.00019 0.00071 -0.00010 -0.00010 0.00011 -0.00040 -0.00013 0.00000 0.00054 -0.00039 0.00007 0.00006 -0.00017 0.00004 -0.00005 -0.00018 0.00009 0.00001 0.00010 -0.00050 -0.00008 -0.00001 0.00030 0.00018 0.00016 -0.00018 0.00003 -0.00016 0.00016 -0.00022 0.00040 -0.00019 -0.00009 0.00003 0.00007 0.00002 0.00019 -0.00010 -0.00072 0.00035 0.00056 0.00057 0.00092 0.00061 0.00277 0.00239 0.00253 0.00135 0.00130 0.00151 0.00092 0.00087 0.00109 0.00138 0.00133 0.00155 -0.00198 -0.00134 -0.00148 -0.00198 -0.00134 -0.00148 -0.00147 -0.00083 -0.00098 0.00134 0.00144 0.00141 0.00130 0.00139 0.00137 0.00073 0.00083 0.00080 -0.00233 -0.00234 -0.00221 -0.00267 -0.00268 -0.00254 -0.00194 -0.00195 -0.00181 -0.00208 -0.00131 -0.00175 -0.00158 -0.00080 -0.00125 -0.00185 -0.00108 -0.00153 0.00142 0.00126 0.00121 0.00110 0.00094 0.00089 0.00152 0.00136 0.00131 -0.00017 -0.00007 0.00035 0.00054 0.00064 0.00106 0.00003 0.00013 0.00055 -0.00039 -0.00050 -0.00031 -0.00070 -0.00081 -0.00062 -0.00053 -0.00064 -0.00045</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="160">2.78060 1.87492 2.75841 1.87704 2.25629 2.25288 3.02969 3.03508 2.91363 2.90663 3.01236 3.03586 2.90886 2.91492 2.77654 2.77415 2.08817 2.08703 2.08058 2.08197 2.08578 2.09099 2.08679 2.08698 2.07946 2.08081 2.08686 2.08724 1.91033 1.87756 1.51847 1.99619 2.01219 2.00229 2.00640 1.90644 1.52365 2.02438 1.98790 2.00930 1.99434 1.90368 1.95322 1.87482 1.92620 1.58226 2.04021 2.06077 1.98977 1.98536 1.85001 1.57267 2.02857 2.03532 1.91859 1.91327 1.98849 1.88791 1.87701 1.87553 1.97994 1.91198 1.92322 1.87097 1.89394 1.88062 1.91643 1.90782 1.97965 1.89243 1.86882 1.89658 1.99171 1.90947 1.91609 1.87547 1.87989 1.88822 3.12545 3.11531 3.13889 3.10434 1.32394 3.03434 -0.98023 1.00049 -0.76985 -3.02910 1.61200 -0.29225 -2.42581 -2.64919 1.72975 -0.40381 -0.41727 -2.32152 1.82810 -1.73845 0.28991 2.38469 2.52852 -1.72630 0.36848 0.29628 2.32464 -1.86376 1.24580 -2.96435 -0.86217 2.96250 -1.24765 0.85453 -1.03887 1.03416 3.13635 0.84088 2.93062 -1.28645 -0.88665 1.20309 -3.01399 3.11693 -1.07652 0.98959 -1.68447 0.29210 2.40838 0.35295 2.32952 -1.83739 2.58439 -1.72223 0.39405 1.74076 -0.29155 -2.38049 -0.31073 -2.34304 1.85120 -2.53421 1.71667 -0.37228 1.40929 -2.79995 -0.68065 -3.13156 -1.05761 1.06169 -0.86307 1.21088 -2.95301 0.90182 3.00334 -1.21025 -0.81269 1.28883 -2.92476 -3.08932 -0.98780 1.08180</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">0.000187 0.000039 0.007487 0.001813</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">-8.615559e-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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">7 27 8 28 13 14 7 8 9 10 7 8 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4717 0.9922 1.4598 0.9934 1.1941 1.1923 1.6031 1.6062 1.5418 1.538 1.5944 1.6066 1.5391 1.5424 1.4691 1.4679 1.1051 1.1044 1.101 1.1018 1.1038 1.1065 1.1043 1.1045 1.1004 1.1011 1.1044 1.1045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =    0.0|-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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">7 8 7 7 7 8 8 9 7 7 7 8 8 11 1 1 1 5 5 6 2 2 2 5 5 6 5 5 5 15 15 16 5 5 5 18 18 19 6 6 6 21 21 22 6 6 6 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">27 28 8 9 10 9 10 10 8 11 12 11 12 12 5 6 13 6 13 13 5 6 14 6 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">109.4322 107.523 86.9925 114.3738 115.2665 114.7489 114.9676 109.2279 87.2737 115.9858 113.9006 115.1108 114.2893 109.084 111.8707 107.4252 110.369 90.6505 116.9184 118.0805 114.0052 113.7218 106.02 90.1034 116.2254 116.6249 109.9249 109.6252 113.9424 108.1645 107.5441 107.4541 113.4706 109.5533 110.1928 107.1815 108.5045 107.7424 109.8139 109.3083 113.4351 108.4193 107.0879 108.6435 114.1278 109.41 109.7823 107.4527 107.7084 108.176</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">3 4 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">13 14 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">7 8 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">15 16 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.0806</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.5355</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8253</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">27 27 27 28 28 28 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">7 7 7 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">5 6 13 5 6 14 1 6 13 1 6 13 1 6 13 2 6 14 2 6 14 2 6 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 5 13 1 5 13 1 5 13 2 5 14 2 5 14 2 5 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">75.8232 173.802 -56.1978 57.1651 -44.2461 -173.6996 92.2833 -16.8194 -139.0757 -151.84 99.0573 -23.199 -23.9869 -133.0896 104.6541 -99.4925 16.6873 136.7178 144.987 -98.8332 21.1974 17.0599 133.2397 -106.7298 71.3022 -169.9274 -49.4798 169.6644 -71.5652 48.8824 -59.5644 59.2059 179.6536 48.3128 168.0463 -73.5818 -50.6484 69.0851 -172.5431 178.6982 -61.5683 56.8035 -96.394 16.8108 138.0902 20.3127 133.5175 -105.2031 148.1808 -98.6144 22.6649 99.6566 -16.7768 -136.4615 -17.8669 -134.3003 106.015 -145.2868 98.2798 -21.4049 80.7558 -160.4215 -39.0186 -179.4562 -60.6335 60.7694 -49.4522 69.3705 -169.2266 51.6926 172.1071 -69.3244 -46.5239 73.8906 -167.5409 -176.9746 -56.5601</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.707866"
                                 y3="0.081404"
                                 z3="1.418004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.880522"
                                 y3="-0.052159"
                                 z3="1.25958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.004322"
                                 y3="0.019899"
                                 z3="-1.680888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.868919"
                                 y3="-0.037549"
                                 z3="-1.84853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.026189"
                                 y3="-1.144678"
                                 z3="0.01372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.000437"
                                 y3="1.121013"
                                 z3="0.028038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.113382"
                                 y3="0.002141"
                                 z3="0.129628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.097479"
                                 y3="-0.026029"
                                 z3="0.077479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.064677"
                                 y3="-1.891556"
                                 z3="-1.30575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.000215"
                                 y3="-2.096184"
                                 z3="1.192887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.039564"
                                 y3="2.065049"
                                 z3="1.212337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.023452"
                                 y3="1.87736"
                                 z3="-1.28695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.163273"
                                 y3="0.010747"
                                 z3="-0.891001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.086291"
                                 y3="-0.032442"
                                 z3="-1.000668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.956132"
                                 y3="-2.527647"
                                 z3="-1.38774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.808064"
                                 y3="-2.552713"
                                 z3="-1.413417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.066733"
                                 y3="-1.225778"
                                 z3="-2.179011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.216139"
                                 y3="-1.592191"
                                 z3="2.14472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.994855"
                                 y3="-2.558735"
                                 z3="1.292966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.724652"
                                 y3="-2.911098"
                                 z3="1.080035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.727343"
                                 y3="2.847246"
                                 z3="1.125039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.016084"
                                 y3="2.561498"
                                 z3="1.292469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.163303"
                                 y3="1.552962"
                                 z3="2.164503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.037256"
                                 y3="1.220623"
                                 z3="-2.166264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.85818"
                                 y3="2.527325"
                                 z3="-1.387181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.906406"
                                 y3="2.528071"
                                 z3="-1.360853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.363983"
                                 y3="-0.643754"
                                 z3="1.545651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.304297"
                                 y3="0.040675"
                                 z3="2.058297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11919999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O2/c1-7(2)9(13,5-11)8(3,4)10(7,14)6-12/h13-14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.2,6.2,11.1,12.1/rA:28OON1N1CCCCCCCCC2C2HHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s2s5s6;s5;s5;s6;s6;s3s7;s4s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.594366 0.000000 3.359719 5.702039 0.000000 5.624176 3.261516 5.875914 0.000000 2.510643 2.526126 3.619007 3.615987 0.000000 2.435383 2.535300 3.627872 3.618282 2.265893 0.000000 1.421129 3.200500 2.618003 4.446730 1.584493 1.582020 0.000000 3.111030 1.418168 4.463041 2.616800 1.586843 1.587971 2.211655 0.000000 3.743191 3.707843 3.526457 3.512540 1.516677 3.295270 2.597341 2.596944 0.000000 2.776708 2.778136 4.665151 4.660221 1.515419 3.421583 2.602611 2.594931 2.507842 0.000000 2.651539 2.806052 4.671042 4.668520 3.426858 1.515024 2.599449 2.603785 4.691093 4.161464 0.000000 3.657798 3.719271 3.534252 3.513980 3.290055 1.517177 2.590577 2.596352 3.769188 4.683930 2.507117 0.000000 2.354547 4.580528 1.153849 5.122709 2.592423 2.599801 1.464250 3.401736 2.862670 3.669118 3.673783 2.867029 0.000000 4.500951 2.269681 5.136125 1.153864 2.593959 2.596051 3.393622 1.462939 2.859378 3.663663 3.672322 2.860125 4.251198 0.000000 3.904414 4.602494 3.281921 4.587366 2.177496 4.028917 2.954143 3.552784 1.098192 2.785749 5.370723 4.503791 2.854362 3.953759 0.000000 4.613613 3.814164 4.606969 3.280624 2.171465 4.028190 3.549679 2.947993 1.100181 2.766561 5.367392 4.509208 3.958925 2.855870 1.764561 0.000000 4.164200 4.122268 3.229438 3.184205 2.194605 3.222267 2.816571 2.808297 1.098112 3.483071 4.726741 3.229104 2.753805 2.729113 1.764087 1.764132 0.000000 2.356753 2.747937 5.000807 5.280203 2.185752 3.448003 2.721679 2.907222 3.466742 1.098546 3.782873 4.883776 3.946688 4.198508 3.728397 3.825171 4.341800 0.000000 3.780300 2.658655 5.611290 4.442690 2.162998 4.016149 3.515125 2.811146 2.884625 1.101489 4.722125 5.231812 4.620143 3.582478 3.315645 2.712828 3.867605 1.768106 0.000000 3.167965 3.872041 4.627130 5.454130 2.178329 4.229701 3.088907 3.556530 2.677126 1.096473 5.036226 5.387358 3.806809 4.529612 2.508093 2.948722 3.727538 1.769648 1.768107 0.000000 2.949091 3.902001 4.588219 5.486097 4.202631 2.170934 3.038831 3.561329 5.366946 4.997144 1.098908 2.693294 3.764577 4.552776 5.937666 6.161233 5.286083 4.583632 5.676160 5.758520 0.000000 3.685991 2.753096 5.609300 4.478160 4.056756 2.169175 3.526632 2.859742 5.267682 4.768219 1.098396 2.863928 4.624087 3.623858 6.080506 5.789667 5.250441 4.415636 5.120277 5.746703 1.774605 0.000000 2.260181 2.751821 5.020827 5.275275 3.452815 2.185835 2.729178 2.904902 4.890510 3.779820 1.100004 3.469484 3.964141 4.194340 5.467941 5.531874 5.157212 3.145659 4.359697 4.628068 1.753225 1.780040 0.000000 4.115305 4.127257 3.237408 3.182735 3.216691 2.196885 2.813159 2.806447 3.229070 4.720859 3.483375 1.097582 2.758631 2.727313 3.936999 3.939468 2.446612 5.150583 5.226382 5.299254 3.735612 3.856203 4.345329 0.000000 4.520640 3.834614 4.614366 3.291579 4.028429 2.171700 3.544619 2.953322 4.514954 5.363738 2.764295 1.099898 3.963400 2.865320 5.370705 5.080353 3.945661 5.531627 5.750641 6.178103 2.987889 2.684516 3.821946 1.765289 0.000000 3.788214 4.614241 3.285514 4.590568 4.019119 2.175131 2.940186 3.550744 4.499405 5.359784 2.780388 1.099315 2.852612 3.955022 5.056034 5.362512 3.932660 5.453629 6.044265 5.964522 2.512687 3.276767 3.732449 1.764519 1.764783 0.000000 0.986224 4.295072 3.355745 6.266675 2.839545 3.317836 1.996573 3.810359 3.869665 2.797039 3.636722 4.456201 2.530994 5.163563 3.759771 4.739419 4.414659 2.423149 3.874635 2.836380 3.878477 4.665040 3.170415 4.761079 5.388838 4.542331 0.000000 3.079734 0.989243 5.704922 4.209211 2.712112 2.643697 3.092963 1.992702 4.113930 2.648722 2.532447 4.040669 4.552285 3.158184 4.856026 4.361732 4.630163 2.232811 2.727346 3.713030 3.588227 2.650303 2.110010 4.586824 4.272443 4.771261 3.766633 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8997561 0.6532407 0.6470365</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-10.00828 -9.95743 -9.95209 -9.95043 -9.94864 -9.91020 -9.90466 -9.90240 -9.90236 -0.99836 -0.98184 -0.87185 -0.86132 -0.81692 -0.74362 -0.68062 -0.67389 -0.65122 -0.64419 -0.58944 -0.54214 -0.52886 -0.49398 -0.46949 -0.45528 -0.43994 -0.41870 -0.39069 -0.38437 -0.37737 -0.36901 -0.36302 -0.35946 -0.35522 -0.34381 -0.33953 -0.33682 -0.32611 -0.32304 -0.31703 -0.31521 -0.31077 -0.30365 -0.29671 -0.28609 -0.25966 -0.24378</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.04514 -0.03463 -0.02973 -0.00811 0.02090 0.03817 0.06214 0.06762 0.07559 0.09010 0.09871 0.11110 0.11204 0.12122 0.12435 0.13594 0.14185 0.14962 0.15784 0.16320 0.16900 0.18066 0.18988 0.19576 0.19872 0.20701 0.21179 0.21871 0.22200 0.23215 0.24916 0.25709 0.26676 0.26961 0.30128 0.31190 0.31825 0.32034 0.32477 0.34405 0.36438 0.36910 0.37571 0.38355 0.39088 0.39436 0.40987 0.41871 0.43139 0.45811 0.46699 0.48142 0.48990 0.51059 0.51681 0.54114 0.55859 0.57304 0.59787 0.60966 0.61345 0.63277 0.64856 0.65373 0.67211 0.68212 0.69420 0.70472 0.77423 0.82017 0.84889 0.85458 0.86891 0.87196 0.88422 0.90131 0.93376 0.96960 0.98506 0.98853 1.00064 1.05954 1.06293 1.07690 1.11136 1.11437 1.12890 1.15523 1.16105 1.17393 1.19377 1.21258 1.22705 1.23999 1.35026 1.38471 1.40618 1.42173 1.48742 1.56612 1.79914 1.80397 22.37844 22.50161 22.51794 22.57834 22.64495 22.64747 22.66885 22.68892 22.69279 22.77630 31.49883 31.51700 41.55116 41.56445</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="168">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="168">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="168">-18.80636 -18.79117 -14.03014 -14.02007 -10.01406 -10.00828 -9.95743 -9.95209 -9.95043 -9.94864 -9.91020 -9.90466 -9.90240 -9.90236 -0.99836 -0.98184 -0.87185 -0.86132 -0.81692 -0.74362 -0.68062 -0.67389 -0.65122 -0.64419 -0.58944 -0.54214 -0.52886 -0.49398 -0.46949 -0.45528 -0.43994 -0.41870 -0.39069 -0.38437 -0.37737 -0.36901 -0.36302 -0.35946 -0.35522 -0.34381 -0.33953 -0.33682 -0.32611 -0.32304 -0.31703 -0.31521 -0.31077 -0.30365 -0.29671 -0.28609 -0.25966 -0.24378 -0.04514 -0.03463 -0.02973 -0.00811 0.02090 0.03817 0.06214 0.06762 0.07559 0.09010 0.09871 0.11110 0.11204 0.12122 0.12435 0.13594 0.14185 0.14962 0.15784 0.16320 0.16900 0.18066 0.18988 0.19576 0.19872 0.20701 0.21179 0.21871 0.22200 0.23215 0.24916 0.25709 0.26676 0.26961 0.30128 0.31190 0.31825 0.32034 0.32477 0.34405 0.36438 0.36910 0.37571 0.38355 0.39088 0.39436 0.40987 0.41871 0.43139 0.45811 0.46699 0.48142 0.48990 0.51059 0.51681 0.54114 0.55859 0.57304 0.59787 0.60966 0.61345 0.63277 0.64856 0.65373 0.67211 0.68212 0.69420 0.70472 0.77423 0.82017 0.84889 0.85458 0.86891 0.87196 0.88422 0.90131 0.93376 0.96960 0.98506 0.98853 1.00064 1.05954 1.06293 1.07690 1.11136 1.11437 1.12890 1.15523 1.16105 1.17393 1.19377 1.21258 1.22705 1.23999 1.35026 1.38471 1.40618 1.42173 1.48742 1.56612 1.79914 1.80397 22.37844 22.50161 22.51794 22.57834 22.64495 22.64747 22.66885 22.68892 22.69279 22.77630 31.49883 31.51700 41.55116 41.56445</array>
                     <matrix cols="168"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                             dictRef="g:totaloccup"
                             rows="168">1.13229 0.85941 0.94084 0.92913 1.18559 1.19886 1.07898 0.36942 0.40438 0.34272 1.13228 0.85941 0.94220 0.92734 1.14999 1.34956 0.96364 0.37041 0.51190 0.19481 1.16036 0.82962 0.94646 0.75020 0.96790 0.82961 0.94565 0.17629 0.20439 0.16533 1.16036 0.82962 0.94670 0.74923 0.94382 0.82905 0.97058 0.17534 0.20744 0.17376 1.17438 0.81376 0.73546 0.45029 0.81625 0.85449 0.90285 0.06981 -0.05687 -0.06873 1.17439 0.81375 0.73680 0.45408 0.80623 0.85399 0.90945 0.07354 -0.06011 -0.04917 1.17441 0.81374 0.74151 0.53937 0.86286 0.93749 0.74232 0.03892 0.06208 0.01243 1.17442 0.81375 0.74275 0.52229 0.85606 0.92240 0.76132 0.09567 0.00436 0.03577 1.17418 0.81424 0.72265 0.72818 0.93965 0.91620 0.88468 0.21315 0.20698 0.14814 1.17417 0.81426 0.72227 0.70442 0.93944 0.90507 0.89646 0.29173 0.20254 0.16044 1.17417 0.81425 0.72401 0.70001 0.94081 0.90276 0.89554 0.24751 0.20508 0.16456 1.17418 0.81423 0.72275 0.72714 0.94170 0.91526 0.88299 0.21923 0.20252 0.14675 1.17456 0.81347 0.78348 0.30420 0.88733 0.79483 0.87874 0.17994 0.22831 0.20952 1.17455 0.81350 0.78466 0.27891 0.87330 0.79599 0.88938 0.18330 0.22343 0.17894 0.51160 0.26003 0.50947 0.24952 0.51264 0.25606 0.51253 0.25689 0.50630 0.22553 0.51214 0.25424 0.50967 0.24872 0.50857 0.24409 0.51106 0.25102 0.51319 0.25922 0.50969 0.24954 0.51049 0.25372 0.48415 0.15220 0.48423 0.15535</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.0714 -1.0074 3.9738</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5931</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.3555 -75.6630 -88.1367</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.6297 2.0614 -1.9793</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.3038 14.3888 1.9150 -3.6297 2.0614 -1.9793</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">15.5034 3.6435 69.5527 0.4699 -6.3658 63.6985 0.4885 -1.6257 12.7551 -5.5262</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1550.9844 -874.5074 -834.9821 -24.9446 39.7704 -1.3406 -1.6826 -22.0890 -6.5235 -349.7410 -458.5706 -285.4447 -13.9581 0.6972 -10.8464</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="1.507823"
                                 y3="0.067983"
                                 z3="1.669237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.684552"
                                 y3="-0.036745"
                                 z3="1.576766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.244482"
                                 y3="-0.010747"
                                 z3="-1.328656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.124676"
                                 y3="-0.034317"
                                 z3="-1.493025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.016385"
                                 y3="-1.147423"
                                 z3="-0.001708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.002389"
                                 y3="1.126159"
                                 z3="0.022122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.103876"
                                 y3="0.001971"
                                 z3="0.255577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.104868"
                                 y3="-0.022478"
                                 z3="0.237097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.042415"
                                 y3="-1.741027"
                                 z3="-1.4244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.016095"
                                 y3="-2.292553"
                                 z3="1.024981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.035364"
                                 y3="2.264994"
                                 z3="1.056875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.01314"
                                 y3="1.733308"
                                 z3="-1.395694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.287229"
                                 y3="0.004877"
                                 z3="-0.615048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.238824"
                                 y3="-0.028664"
                                 z3="-0.695067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.947371"
                                 y3="-2.361161"
                                 z3="-1.557212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.841762"
                                 y3="-2.385824"
                                 z3="-1.573535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.038151"
                                 y3="-0.984524"
                                 z3="-2.224328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.02097"
                                 y3="-1.94465"
                                 z3="2.070359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.889715"
                                 y3="-2.908912"
                                 z3="0.890674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.895038"
                                 y3="-2.946237"
                                 z3="0.8683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.748069"
                                 y3="3.00699"
                                 z3="0.821974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.017265"
                                 y3="2.76885"
                                 z3="1.014223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.140727"
                                 y3="1.924373"
                                 z3="2.088308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.016099"
                                 y3="0.987362"
                                 z3="-2.205115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.863147"
                                 y3="2.393471"
                                 z3="-1.521854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.925104"
                                 y3="2.341399"
                                 z3="-1.531992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.122337"
                                 y3="-0.684022"
                                 z3="1.872404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.940349"
                                 y3="0.071048"
                                 z3="2.225837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11919999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O2/c1-7(2)9(13,5-11)8(3,4)10(7,14)6-12/h13-14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.2,6.2,11.1,12.1/rA:28OON1N1CCCCCCCCC2C2HHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s2s5s6;s5;s5;s6;s6;s3s7;s4s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.195430 0.000000 3.465480 5.721672 0.000000 5.609850 3.390809 6.371322 0.000000 2.548265 2.572619 3.670618 3.650931 0.000000 2.472542 2.568840 3.695853 3.659378 2.273784 0.000000 1.471722 3.085833 2.663110 4.575978 1.603102 1.594403 0.000000 2.980833 1.459777 4.622615 2.659527 1.606156 1.606562 2.208957 0.000000 3.871761 3.859273 3.640916 3.598337 1.541784 3.211726 2.643306 2.651461 0.000000 2.865738 2.878426 4.600949 4.615671 1.537990 3.562816 2.653317 2.651521 2.510844 0.000000 2.753773 2.878908 4.650499 4.618730 3.573214 1.539073 2.657295 2.654882 4.712852 4.557949 0.000000 3.794890 3.853669 3.672573 3.602757 3.200284 1.542425 2.629436 2.645512 3.474577 4.697578 2.510007 0.000000 2.414419 4.536609 1.194075 5.482799 2.619296 2.627852 1.469123 3.497602 2.956758 3.622972 3.646627 2.961142 0.000000 4.431325 2.338485 5.519819 1.192268 2.611195 2.617177 3.475386 1.467932 2.944175 3.628832 3.631171 2.943937 4.526884 0.000000 4.077355 4.706564 3.294450 4.690404 2.181625 3.944330 2.982464 3.591751 1.105057 2.745851 5.403751 4.202803 2.877677 4.041742 0.000000 4.696519 4.019062 4.732689 3.278377 2.177314 3.947744 3.582279 2.988816 1.104434 2.738047 5.403650 4.210669 4.052743 2.877445 1.789378 0.000000 4.292734 4.279522 3.468577 3.382480 2.228688 3.082720 2.873826 2.879348 1.100999 3.502775 4.618556 2.841456 2.937183 2.904638 1.779566 1.778038 0.000000 2.534231 2.606250 5.067970 5.122711 2.220147 3.691299 2.873230 2.884980 3.500752 1.101761 4.330292 5.053807 4.018457 4.052808 3.767091 3.770531 4.400736 0.000000 3.900802 3.058077 5.515104 4.352053 2.172603 4.221792 3.584828 2.967315 2.755429 1.103824 5.246602 5.252888 4.566216 3.553942 3.109189 2.519572 3.777227 1.775050 0.000000 3.178447 3.952385 4.354722 5.496657 2.182814 4.255091 3.018438 3.598112 2.726898 1.106523 5.296992 5.272718 3.584353 4.558228 2.495628 3.048458 3.761240 1.792238 1.785283 0.000000 3.151641 3.968838 4.468112 5.441224 4.298018 2.177264 3.078562 3.599046 5.299793 5.353705 1.104311 2.660909 3.666978 4.520856 5.875142 6.111339 5.071107 5.158089 6.138807 5.955221 0.000000 3.754969 2.938213 5.601583 4.311059 4.175852 2.170870 3.567969 2.898812 5.235341 5.165826 1.104455 2.818117 4.605839 3.498566 6.065401 5.770438 5.068524 4.940693 5.680539 6.028301 1.791667 0.000000 2.343236 2.727508 5.005361 5.227358 3.717466 2.219630 2.825277 2.961202 5.077789 4.350709 1.100402 3.491570 3.949693 4.150156 5.683863 5.740399 5.202984 3.870918 5.084956 5.077425 1.773281 1.791018 0.000000 4.263590 4.258539 3.520765 3.348753 3.068120 2.231599 2.877559 2.858250 2.838493 4.603520 3.503326 1.101114 2.966295 2.872814 3.544102 3.529730 1.972725 5.184375 5.052530 5.074372 3.718349 3.813158 4.397280 0.000000 4.605698 4.022698 4.763424 3.318057 3.952512 2.175051 3.570394 2.998191 4.233629 5.405392 2.711378 1.104360 4.056174 2.905650 5.087805 4.779622 3.566043 5.701312 5.825484 6.108726 2.909630 2.568335 3.776385 1.778055 0.000000 3.969364 4.704280 3.309600 4.695344 3.916557 2.179982 2.949625 3.583068 4.178147 5.370095 2.762348 1.104550 2.855784 4.040802 4.702680 5.046799 3.511094 5.671385 6.060416 5.807013 2.452653 3.230901 3.727698 1.781116 1.789037 0.000000 0.992177 3.872824 3.458222 6.267325 2.856933 3.348844 2.030265 3.677869 4.038843 2.782401 3.743989 4.579592 2.586347 5.103051 3.994447 4.853504 4.606229 2.458478 3.871225 2.762626 4.076222 4.745092 3.282852 4.898223 5.468552 4.709188 0.000000 2.510649 0.993352 5.491259 4.314199 2.713294 2.617134 2.839991 1.997723 4.192096 2.818413 2.645538 4.097284 4.300263 3.198071 4.877559 4.525612 4.677143 2.238604 3.265790 3.783591 3.666244 2.958388 2.149989 4.618138 4.409625 4.770292 3.174128 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9015556 0.6352987 0.6123702</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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 6083 LenP2D= 21283.</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= 168 RedAO= T EigKep= 1.24D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28.</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">-648.168343395965</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.195903121036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027559725071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.376462803444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180559682407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.694119020638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.682343782806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.408471145787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.714352125149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.481386757405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072915611618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.481505375294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118617889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.481551217984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045842690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.481565379781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014161798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.481568176761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002796980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.481750127522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181950762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.481750595691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000468169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.481750583935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.481750611879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.481750615625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.481750616290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.481750616372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.481750616367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-648.481750616</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.461128946087e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.432936214818e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.177824158254e+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=103288920.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105294 IEndB=      105294 NGot=   402653184 MDV=   301777585</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   301777585 LenY=   301748920</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=  14196 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">8.14950465e-01 -3.96353554e-01 1.56342983e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 7 7 6 6 6 6 6 6 6 6 6 6 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">0.012845492 0.003776090 0.024004745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017443215 0.000030238 0.023296096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.065775267 0.000204496 -0.061532572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057901750 -0.000421692 -0.063640599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000511317 0.000363299 -0.010171198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001846838 -0.002608397 -0.008747707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000539217 0.000534062 -0.007936832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001836932 -0.000029616 -0.004038032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001448400 -0.007114093 -0.009204832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005586592 -0.005874636 0.008396659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000842646 0.006284641 0.010347436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000233954 0.008008590 -0.008823002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061907555 0.000002927 0.054496384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055230822 0.000344279 0.056391709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004971985 -0.001694951 0.001212049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003546559 -0.001008056 0.001023615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000093064 0.003057738 -0.002894091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000821443 0.001004307 0.003123266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001662021 -0.000526588 -0.001446997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004956664 -0.003023330 -0.002191239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002889512 0.001215728 -0.001885285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004044564 0.001110768 -0.002062765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000417799 -0.000001269 0.001963295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000205446 -0.003288120 -0.003187824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003756467 0.000770608 0.001166518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004136224 0.001141550 0.001456060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003080563 -0.002646519 0.001112655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000109408 0.000387946 -0.000227511</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065775267</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019278413</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495350546819</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495502350640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151803821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495502932554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000581914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495502790904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000141649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495504827942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002037038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495505228020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000400079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495505228706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495505229215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495505229293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495505229304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-648.495505229</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.452411155188e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.406643267469e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.165183992622e+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=103288920.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105294 IEndB=      105294 NGot=   402653184 MDV=   301777585</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   301777585 LenY=   301748920</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=  14196 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="168">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="168">-18.813299 -18.791009 -14.040606 -14.028636 -10.022669 -10.014252 -9.968173 -9.961525 -9.961288 -9.957365 -9.914475 -9.911652 -9.909640 -9.904256 -0.986630 -0.965897 -0.859676 -0.848709 -0.812087 -0.738245 -0.680831 -0.671927 -0.649143 -0.639351 -0.591081 -0.537800 -0.522193 -0.485333 -0.461049 -0.454848 -0.433836 -0.418962 -0.391183 -0.378740 -0.374686 -0.369770 -0.364231 -0.359574 -0.357907 -0.343180 -0.341448 -0.336249 -0.327724 -0.324175 -0.318671 -0.315887 -0.309936 -0.302435 -0.296179 -0.287249 -0.264377 -0.243986 -0.060943 -0.051594 -0.041790 -0.021944 0.013875 0.048240 0.055034 0.059251 0.067356 0.078388 0.094972 0.105353 0.108771 0.111904 0.114411 0.126490 0.132319 0.139939 0.150186 0.151954 0.159943 0.161675 0.184773 0.189228 0.192631 0.197275 0.205197 0.209881 0.214869 0.219142 0.230652 0.250526 0.261690 0.273379 0.295406 0.299116 0.309228 0.313752 0.331437 0.338706 0.353795 0.358746 0.362610 0.369454 0.373073 0.383459 0.399647 0.405892 0.428096 0.450050 0.458989 0.482921 0.493190 0.500992 0.508844 0.515453 0.543133 0.553505 0.560281 0.582213 0.601880 0.619734 0.638552 0.651391 0.666322 0.688736 0.721704 0.729145 0.753244 0.799268 0.819702 0.839189 0.844753 0.869928 0.894260 0.906290 0.924144 0.944024 0.962891 0.971998 0.988370 1.034906 1.052464 1.074567 1.077038 1.097375 1.110410 1.140588 1.148133 1.159688 1.197896 1.219939 1.228633 1.254437 1.315153 1.320975 1.359731 1.386380 1.436809 1.544071 1.722119 1.784253 22.369282 22.498024 22.523556 22.556788 22.630837 22.636961 22.643064 22.665265 22.675970 22.745657 31.476904 31.497305 41.512686 41.556053</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="168">29.117013 29.116680 22.047622 22.047558 15.959095 15.959275 15.946739 15.958394 15.958349 15.946823 15.955819 15.955488 15.955442 15.955793 2.426868 2.530418 2.234385 2.229168 1.642241 1.370240 1.782464 1.477155 1.361996 1.381213 1.501598 1.505066 1.663662 1.763756 1.072477 1.214100 1.360307 1.155095 1.306350 1.337599 1.168959 1.122188 1.292760 1.172855 1.399262 1.381353 1.446485 1.346528 2.003935 1.283012 1.837510 1.778633 1.679608 1.766874 1.716431 1.754260 2.129643 2.144014 1.892164 1.850319 1.917714 1.856320 1.491632 1.525001 1.540893 1.614085 1.848513 1.416949 1.171505 1.337553 1.173504 1.258206 1.129655 1.574425 1.464474 1.931626 1.795185 1.546958 1.563819 1.209582 1.307611 1.448899 1.507239 1.495765 1.516198 1.422771 1.326156 1.679278 1.537927 1.168830 1.438185 1.336657 1.765826 1.648689 1.510003 1.668729 1.168642 1.636370 2.288673 2.246911 1.730574 1.680669 2.439472 2.438580 2.050294 1.970453 1.767217 1.949604 1.563795 2.071324 1.896812 2.104225 1.835090 1.878449 2.145438 1.930759 2.090147 2.152759 2.013232 2.093413 1.991036 2.106646 1.916115 2.255654 2.324238 2.252372 2.819247 3.168709 3.825642 3.034540 3.118685 2.925699 2.981917 3.090255 3.017169 2.968385 3.243869 3.014976 3.092148 2.993854 2.717859 2.718588 2.700130 2.675364 2.621034 2.712863 2.835434 3.258868 2.757954 3.121433 3.267802 2.633000 3.260188 2.959698 2.848300 3.985503 3.458829 3.787432 5.108800 5.310696 57.425278 57.419428 57.413410 57.397107 57.390954 57.396430 57.396775 57.391471 57.398833 57.389199 80.059110 80.057716 105.846214 105.841679</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.452411155188D+02</scalar>
               </module>
            </module>
         </module>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="168">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="168">1.13236 0.85937 0.94421 0.93922 1.22212 1.18896 1.02271 0.41355 0.40660 0.32764 1.13236 0.85936 0.94710 0.93690 1.13655 1.34865 0.94966 0.35999 0.52316 0.22359 1.16046 0.82957 0.95455 0.77266 0.97719 0.82379 0.89732 0.18030 0.22097 0.18519 1.16045 0.82957 0.95375 0.77088 0.95360 0.82339 0.92508 0.18185 0.22394 0.19150 1.17447 0.81380 0.73349 0.48678 0.79902 0.84394 0.89139 0.09299 -0.05675 -0.03161 1.17447 0.81379 0.73452 0.49165 0.79133 0.84503 0.89746 0.09103 -0.06005 -0.01015 1.17449 0.81375 0.73783 0.58039 0.86219 0.92888 0.71816 0.07023 0.04628 -0.02366 1.17449 0.81378 0.73833 0.56594 0.85846 0.90846 0.74267 0.09443 -0.01036 -0.00963 1.17421 0.81426 0.72168 0.72996 0.93824 0.91873 0.86614 0.20504 0.21157 0.13889 1.17422 0.81427 0.72311 0.70114 0.92946 0.88333 0.90613 0.25740 0.18068 0.18031 1.17421 0.81428 0.72411 0.70026 0.93421 0.87759 0.90861 0.22753 0.17701 0.18563 1.17421 0.81425 0.72185 0.73058 0.93984 0.91750 0.86480 0.21207 0.20925 0.13904 1.17462 0.81354 0.78676 0.33869 0.89299 0.78028 0.84509 0.15483 0.23659 0.21087 1.17461 0.81357 0.78848 0.32048 0.87741 0.78101 0.85877 0.16306 0.23185 0.18298 0.50817 0.26227 0.50739 0.25292 0.51296 0.25741 0.51079 0.26409 0.50664 0.23980 0.50822 0.27162 0.50836 0.26263 0.50660 0.25391 0.51027 0.24811 0.51341 0.26014 0.50755 0.25163 0.50809 0.25629 0.48148 0.15403 0.48105 0.16027</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N N C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.456751 -0.417335 -0.001992 -0.014015 0.252468 0.230926 0.091460 0.123423 -0.718715 -0.750044 -0.723445 -0.723387 -0.234263 -0.192229 0.229561 0.239694 0.229626 0.225120 0.253557 0.220158 0.229007 0.239488 0.241627 0.226450 0.240816 0.235628 0.364488 0.358679</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">8.75593831e-01 -3.98528011e-01 1.05414077e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2255 -1.0130 2.6794</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6274</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.3393 -75.5763 -85.8769</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1818 3.8594 -2.3767</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.7418 15.0212 4.7206 -3.1818 3.8594 -2.3767</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.8544 3.3900 37.1880 0.0479 -4.6313 50.3719 7.6912 -2.9000 4.9577 -6.6881</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1745.3584 -909.1768 -753.8625 -15.3519 33.8241 3.4846 -3.1356 -6.0559 -11.2258 -371.4645 -447.1945 -283.2074 -15.2689 0.8890 -12.4679</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-648.4955052</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.066E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.668E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.6775375,11.1678742,3.5096633,-2.365554,2.8693561,-1.7670214</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H14N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8755938 -0.398528 1.0541408</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.50782308"
                        y3="0.06798335"
                        z3="1.66923737">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000016490 -0.000016852 -0.000175911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000118732 -0.000108955 -0.000046602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000164805 0.000018147 0.000091833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000137762 -0.000037679 0.000120169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000033591 0.000056093 0.000143742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000120643 -0.000326535 0.000174719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000151932 0.000187340 0.000078904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001281 -0.000006517 -0.000073130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000018891 -0.000033564 -0.000069765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009208 -0.000156728 0.000054863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000071513 0.000192546 0.000060514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008945 0.000081717 -0.000079927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000244539 -0.000051289 -0.000114212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000186827 0.000114833 -0.000126738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000014467 -0.000003188 -0.000000724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005966 0.000008791 0.000001574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000020891 -0.000008807 -0.000000477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000015417 0.000037378 -0.000028439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000016158 0.000032104 -0.000015177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000010216 0.000006440 -0.000034942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003020 -0.000029687 0.000000011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000026381 -0.000024278 -0.000014649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000034058 -0.000014674 0.000002927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005535 0.000014346 0.000003610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001138 -0.000012666 0.000017686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000742 -0.000002408 0.000005424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009818 0.000031490 0.000025100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000079974 0.000052600 -0.000000381</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.68455174"
                        y3="-0.03674499"
                        z3="1.57676632"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.24448199"
                        y3="-0.01074725"
                        z3="-1.32865645"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.12467572"
                        y3="-0.03431738"
                        z3="-1.49302515"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.01638505"
                        y3="-1.14742265"
                        z3="-0.00170752"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.00238896"
                        y3="1.12615855"
                        z3="0.02212151"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.10387596"
                        y3="0.00197072"
                        z3="0.25557729"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.10486838"
                        y3="-0.02247767"
                        z3="0.23709735"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.04241512"
                        y3="-1.74102694"
                        z3="-1.4244002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.01609489"
                        y3="-2.29255339"
                        z3="1.02498051"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.03536366"
                        y3="2.26499362"
                        z3="1.05687454"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.01313986"
                        y3="1.73330789"
                        z3="-1.39569445"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.28722851"
                        y3="0.00487669"
                        z3="-0.61504847"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.23882413"
                        y3="-0.0286637"
                        z3="-0.69506708"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.94737098"
                        y3="-2.36116117"
                        z3="-1.55721175"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.84176224"
                        y3="-2.38582383"
                        z3="-1.57353465"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.03815083"
                        y3="-0.98452416"
                        z3="-2.22432821"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.02096982"
                        y3="-1.94465026"
                        z3="2.07035933"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.88971452"
                        y3="-2.90891197"
                        z3="0.89067401"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.89503836"
                        y3="-2.94623668"
                        z3="0.86830039"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.74806878"
                        y3="3.00698994"
                        z3="0.82197372"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.01726452"
                        y3="2.76885047"
                        z3="1.01422304"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.14072664"
                        y3="1.9243731"
                        z3="2.08830827"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.01609907"
                        y3="0.98736165"
                        z3="-2.20511492"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.86314692"
                        y3="2.39347128"
                        z3="-1.52185372"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.92510375"
                        y3="2.34139884"
                        z3="-1.53199179"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.12233656"
                        y3="-0.68402191"
                        z3="1.87240404"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.94034934"
                        y3="0.07104786"
                        z3="2.22583666"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11919999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14N2O2/c1-7(2)9(13,5-11)8(3,4)10(7,14)6-12/h13-14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.2,6.2,11.1,12.1/rA:28OON1N1CCCCCCCCC2C2HHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s2s5s6;s5;s5;s6;s6;s3s7;s4s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295462</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H14N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.50782"
                        y3="0.06798"
                        z3="1.66924"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.68455"
                        y3="-0.03675"
                        z3="1.57677"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.24448"
                        y3="-0.01075"
                        z3="-1.32866"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.12468"
                        y3="-0.03432"
                        z3="-1.49303"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.01639"
                        y3="-1.14742"
                        z3="-0.00171"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.00239"
                        y3="1.12616"
                        z3="0.02212"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.10388"
                        y3="0.00197"
                        z3="0.25558"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.10487"
                        y3="-0.02248"
                        z3="0.2371"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.04242"
                        y3="-1.74103"
                        z3="-1.4244"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0161"
                        y3="-2.29255"
                        z3="1.02498"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.03536"
                        y3="2.26499"
                        z3="1.05688"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.01314"
                        y3="1.73331"
                        z3="-1.39569"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.28723"
                        y3="0.00488"
                        z3="-0.61505"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.23882"
                        y3="-0.02866"
                        z3="-0.69507"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.94737"
                        y3="-2.36116"
                        z3="-1.55721"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.84176"
                        y3="-2.38582"
                        z3="-1.57354"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.03815"
                        y3="-0.98452"
                        z3="-2.22433"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.02097"
                        y3="-1.94465"
                        z3="2.07036"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.88972"
                        y3="-2.90891"
                        z3="0.89067"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.89504"
                        y3="-2.94624"
                        z3="0.8683"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.74807"
                        y3="3.00699"
                        z3="0.82197"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.01727"
                        y3="2.76885"
                        z3="1.01422"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.14073"
                        y3="1.92437"
                        z3="2.08831"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.0161"
                        y3="0.98736"
                        z3="-2.20512"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.86315"
                        y3="2.39347"
                        z3="-1.52185"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.9251"
                        y3="2.3414"
                        z3="-1.53199"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.12234"
                        y3="-0.68402"
                        z3="1.8724"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.94035"
                        y3="0.07105"
                        z3="2.22584"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <formula concise="C10H14N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11919999999992</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/C10H14N2O2/c1-7(2)9(13,5-11)8(3,4)10(7,14)6-12/h13-14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.2,6.2,11.1,12.1/rA:28OON1N1CCCCCCCCC2C2HHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s2s5s6;s5;s5;s6;s6;s3s7;s4s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12969.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=000295462-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">000295462</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 14 14 12 12 12 12 12 12 12 12 12 12 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="28">15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 2 2 0 0 0 0 0 0 0 0 0 0 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="28">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">0.000274 0.000089 0.019908 0.007196</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">-4.021716e-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">947.7226539669</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="1.507823"
                                 y3="0.067983"
                                 z3="1.669237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.684552"
                                 y3="-0.036745"
                                 z3="1.576766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.244482"
                                 y3="-0.010747"
                                 z3="-1.328656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.124676"
                                 y3="-0.034317"
                                 z3="-1.493025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.016385"
                                 y3="-1.147423"
                                 z3="-0.001708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.002389"
                                 y3="1.126159"
                                 z3="0.022122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.103876"
                                 y3="0.001971"
                                 z3="0.255577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.104868"
                                 y3="-0.022478"
                                 z3="0.237097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.042415"
                                 y3="-1.741027"
                                 z3="-1.4244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.016095"
                                 y3="-2.292553"
                                 z3="1.024981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.035364"
                                 y3="2.264994"
                                 z3="1.056875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.01314"
                                 y3="1.733308"
                                 z3="-1.395694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.287229"
                                 y3="0.004877"
                                 z3="-0.615048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.238824"
                                 y3="-0.028664"
                                 z3="-0.695067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.947371"
                                 y3="-2.361161"
                                 z3="-1.557212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.841762"
                                 y3="-2.385824"
                                 z3="-1.573535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.038151"
                                 y3="-0.984524"
                                 z3="-2.224328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.02097"
                                 y3="-1.94465"
                                 z3="2.070359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.889715"
                                 y3="-2.908912"
                                 z3="0.890674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.895038"
                                 y3="-2.946237"
                                 z3="0.8683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.748069"
                                 y3="3.00699"
                                 z3="0.821974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.017265"
                                 y3="2.76885"
                                 z3="1.014223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.140727"
                                 y3="1.924373"
                                 z3="2.088308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.016099"
                                 y3="0.987362"
                                 z3="-2.205115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.863147"
                                 y3="2.393471"
                                 z3="-1.521854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.925104"
                                 y3="2.341399"
                                 z3="-1.531992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.122337"
                                 y3="-0.684022"
                                 z3="1.872404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.940349"
                                 y3="0.071048"
                                 z3="2.225837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11919999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O2/c1-7(2)9(13,5-11)8(3,4)10(7,14)6-12/h13-14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.2,6.2,11.1,12.1/rA:28OON1N1CCCCCCCCC2C2HHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s2s5s6;s5;s5;s6;s6;s3s7;s4s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.195431 0.000000 3.465479 5.721672 0.000000 5.609850 3.390808 6.371322 0.000000 2.548265 2.572620 3.670618 3.650931 0.000000 2.472542 2.568839 3.695853 3.659379 2.273784 0.000000 1.471722 3.085834 2.663109 4.575978 1.603103 1.594403 0.000000 2.980833 1.459777 4.622615 2.659528 1.606156 1.606562 2.208957 0.000000 3.871760 3.859273 3.640916 3.598338 1.541783 3.211727 2.643306 2.651460 0.000000 2.865737 2.878426 4.600949 4.615672 1.537990 3.562816 2.653317 2.651520 2.510845 0.000000 2.753774 2.878908 4.650499 4.618730 3.573215 1.539073 2.657295 2.654883 4.712853 4.557949 0.000000 3.794890 3.853669 3.672573 3.602757 3.200284 1.542424 2.629435 2.645512 3.474577 4.697577 2.510007 0.000000 2.414418 4.536609 1.194074 5.482800 2.619296 2.627853 1.469122 3.497602 2.956759 3.622972 3.646628 2.961142 0.000000 4.431325 2.338484 5.519819 1.192268 2.611194 2.617177 3.475386 1.467932 2.944175 3.628832 3.631171 2.943937 4.526885 0.000000 4.077355 4.706564 3.294450 4.690404 2.181625 3.944330 2.982464 3.591750 1.105057 2.745852 5.403751 4.202803 2.877678 4.041742 0.000000 4.696519 4.019063 4.732689 3.278378 2.177313 3.947745 3.582279 2.988815 1.104434 2.738047 5.403651 4.210669 4.052744 2.877445 1.789377 0.000000 4.292733 4.279522 3.468577 3.382480 2.228688 3.082720 2.873825 2.879347 1.100999 3.502775 4.618557 2.841456 2.937184 2.904638 1.779566 1.778038 0.000000 2.534230 2.606250 5.067969 5.122711 2.220147 3.691299 2.873230 2.884979 3.500752 1.101760 4.330292 5.053806 4.018457 4.052808 3.767091 3.770531 4.400736 0.000000 3.900802 3.058076 5.515104 4.352053 2.172604 4.221792 3.584828 2.967314 2.755429 1.103825 5.246603 5.252888 4.566217 3.553941 3.109190 2.519573 3.777227 1.775051 0.000000 3.178447 3.952386 4.354722 5.496657 2.182814 4.255091 3.018439 3.598112 2.726898 1.106523 5.296993 5.272718 3.584354 4.558228 2.495628 3.048458 3.761239 1.792238 1.785283 0.000000 3.151641 3.968838 4.468112 5.441224 4.298018 2.177263 3.078562 3.599046 5.299793 5.353705 1.104311 2.660909 3.666978 4.520856 5.875142 6.111339 5.071107 5.158088 6.138807 5.955221 0.000000 3.754969 2.938212 5.601583 4.311058 4.175852 2.170869 3.567969 2.898812 5.235341 5.165825 1.104454 2.818117 4.605839 3.498566 6.065401 5.770438 5.068524 4.940692 5.680538 6.028301 1.791668 0.000000 2.343236 2.727508 5.005360 5.227358 3.717467 2.219629 2.825277 2.961202 5.077789 4.350708 1.100402 3.491569 3.949692 4.150156 5.683862 5.740399 5.202983 3.870918 5.084956 5.077425 1.773281 1.791018 0.000000 4.263590 4.258539 3.520766 3.348754 3.068121 2.231600 2.877559 2.858250 2.838494 4.603520 3.503326 1.101114 2.966296 2.872814 3.544102 3.529730 1.972726 5.184375 5.052531 5.074372 3.718349 3.813157 4.397279 0.000000 4.605698 4.022698 4.763424 3.318057 3.952512 2.175051 3.570394 2.998191 4.233629 5.405391 2.711379 1.104360 4.056174 2.905650 5.087804 4.779622 3.566042 5.701311 5.825484 6.108726 2.909631 2.568336 3.776385 1.778055 0.000000 3.969364 4.704280 3.309600 4.695345 3.916557 2.179982 2.949625 3.583068 4.178148 5.370095 2.762348 1.104550 2.855785 4.040802 4.702680 5.046799 3.511094 5.671385 6.060416 5.807013 2.452653 3.230901 3.727698 1.781116 1.789038 0.000000 0.992177 3.872825 3.458221 6.267326 2.856934 3.348844 2.030266 3.677869 4.038843 2.782401 3.743989 4.579592 2.586347 5.103051 3.994447 4.853505 4.606229 2.458478 3.871225 2.762626 4.076222 4.745092 3.282852 4.898224 5.468552 4.709188 0.000000 2.510649 0.993353 5.491259 4.314200 2.713295 2.617134 2.839992 1.997724 4.192096 2.818413 2.645538 4.097284 4.300263 3.198071 4.877560 4.525612 4.677143 2.238604 3.265790 3.783591 3.666244 2.958388 2.149989 4.618139 4.409625 4.770292 3.174128 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H14N2O2</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="1.540971"
                                 y3="0.151702"
                                 z3="1.639701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.651773"
                                 y3="0.020695"
                                 z3="1.640388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.194424"
                                 y3="-0.020336"
                                 z3="-1.40103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.176434"
                                 y3="-0.095747"
                                 z3="-1.386067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.013805"
                                 y3="-1.132731"
                                 z3="0.054881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.02297"
                                 y3="1.140078"
                                 z3="-0.000624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.098537"
                                 y3="0.032868"
                                 z3="0.241096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.109595"
                                 y3="-0.008187"
                                 z3="0.285338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.00525"
                                 y3="-1.776024"
                                 z3="-1.34626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.051387"
                                 y3="-2.240845"
                                 z3="1.120753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.036592"
                                 y3="2.314492"
                                 z3="0.994019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.051747"
                                 y3="1.696853"
                                 z3="-1.438764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.25723"
                                 y3="0.013568"
                                 z3="-0.661887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.268873"
                                 y3="-0.055501"
                                 z3="-0.613917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.911238"
                                 y3="-2.393904"
                                 z3="-1.482501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.877397"
                                 y3="-2.432063"
                                 z3="-1.447846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.027405"
                                 y3="-1.048305"
                                 z3="-2.171826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.08239"
                                 y3="-1.8562"
                                 z3="2.152723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.852707"
                                 y3="-2.868097"
                                 z3="1.033588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.930986"
                                 y3="-2.893285"
                                 z3="0.962573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.733907"
                                 y3="3.053371"
                                 z3="0.711364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.023402"
                                 y3="2.809414"
                                 z3="0.96121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.170822"
                                 y3="2.011806"
                                 z3="2.031441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.097292"
                                 y3="0.922584"
                                 z3="-2.220356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.936587"
                                 y3="2.345794"
                                 z3="-1.563442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.851063"
                                 y3="2.306327"
                                 z3="-1.621812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.167037"
                                 y3="-0.588193"
                                 z3="1.851863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.890769"
                                 y3="0.15673"
                                 z3="2.264181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11919999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O2/c1-7(2)9(13,5-11)8(3,4)10(7,14)6-12/h13-14H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.2,6.2,11.1,12.1/rA:28OON1N1CCCCCCCCC2C2HHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s2s5s6;s5;s5;s6;s6;s3s7;s4s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9015557 0.6352987 0.6123701</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 6083 LenP2D= 21283.</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= 168 RedAO= T EigKep= 1.24D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28.</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">-648.196221141998</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.194192692301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002028449697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.366788863551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.172596171250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.798942198269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.567846665282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.445519967515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.646577769246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.494944975951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049425008436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495265112843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000320136892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495345603442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080490599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495365339961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019736518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495368785063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003445102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495491820175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123035112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495492550570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000730395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495492452623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000097947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495492563110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495492582621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495492582892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495492582921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.495492582942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-648.495492583</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.452411841433e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.406643337469e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.165184006776e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103289200.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105574 IEndB=      105574 NGot=   402653184 MDV=   301777305</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   301777305 LenY=   301748640</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=  14196 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 402652732 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=103191909.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 1.74D+02 3.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 1.36D+02 2.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 8.24D-01 1.27D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 4.53D-04 2.20D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 5.88D-08 5.16D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 9.96D-12 4.87D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 1.98D-15 3.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 391 with 87 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 118.10 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">130.604 -1.237 109.840 0.485 -0.136 113.848</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">241.948 -1.735 165.060 -1.652 3.097 213.722</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">PT1463.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-22T18:38:28.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.81330 -18.79101 -14.04061 -14.02863 -10.02267 -10.01425 -9.96818 -9.96153 -9.96128 -9.95736 -9.91447 -9.91165 -9.90964 -9.90426 -0.98663 -0.96590 -0.85968 -0.84871 -0.81209 -0.73824 -0.68083 -0.67193 -0.64914 -0.63935 -0.59108 -0.53780 -0.52219 -0.48533 -0.46105 -0.45485 -0.43384 -0.41896 -0.39118 -0.37874 -0.37468 -0.36977 -0.36423 -0.35957 -0.35791 -0.34318 -0.34145 -0.33625 -0.32773 -0.32417 -0.31867 -0.31589 -0.30993 -0.30244 -0.29618 -0.28725 -0.26437 -0.24399</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.06094 -0.05159 -0.04179 -0.02194 0.01388 0.04824 0.05503 0.05925 0.06736 0.07839 0.09497 0.10536 0.10877 0.11191 0.11442 0.12649 0.13232 0.13994 0.15019 0.15195 0.15995 0.16168 0.18478 0.18923 0.19263 0.19728 0.20520 0.20988 0.21487 0.21914 0.23065 0.25054 0.26169 0.27339 0.29541 0.29912 0.30923 0.31376 0.33144 0.33871 0.35380 0.35875 0.36261 0.36945 0.37308 0.38346 0.39965 0.40589 0.42810 0.45005 0.45900 0.48292 0.49320 0.50100 0.50885 0.51545 0.54316 0.55351 0.56028 0.58220 0.60188 0.61973 0.63855 0.65139 0.66633 0.68874 0.72170 0.72914 0.75324 0.79927 0.81970 0.83919 0.84476 0.86994 0.89426 0.90630 0.92416 0.94401 0.96290 0.97200 0.98838 1.03491 1.05247 1.07457 1.07704 1.09737 1.11041 1.14059 1.14813 1.15969 1.19790 1.21994 1.22862 1.25444 1.31515 1.32098 1.35973 1.38638 1.43681 1.54407 1.72212 1.78425 22.36928 22.49802 22.52356 22.55679 22.63084 22.63696 22.64306 22.66526 22.67597 22.74566 31.47690 31.49731 41.51269 41.55605</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N N C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.456779 -0.417330 -0.001961 -0.014036 0.252811 0.230727 0.091483 0.123256 -0.718782 -0.750081 -0.723357 -0.723240 -0.234348 -0.192147 0.229565 0.239685 0.229629 0.225109 0.253551 0.220143 0.229002 0.239476 0.241616 0.226433 0.240791 0.235623 0.364482 0.358679</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.092296 -0.058651 -0.001961 -0.014036 0.252811 0.230727 0.091483 0.123256 -0.019902 -0.051279 -0.013263 -0.020392 -0.234348 -0.192147</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.07748315e-01 -3.54560807e-01 1.04256392e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.30604046e+02 -1.23700082e+00 1.09840245e+02 4.84647901e-01 -1.35983341e-01 1.13847929e+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">-13.6052 -2.7080 -0.0005 0.0003 0.0004 12.8448 56.6058 108.6067 114.5781</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">56.2387 108.5942 114.5684 142.3064 146.4756 149.9717 155.5981 190.1027 213.4490 222.7719 254.0059 265.8234 287.4134 305.2522 311.8452 340.1087 355.5331 358.1065 379.5907 403.7390 408.0948 449.0535 472.0303 476.3834 491.2051 561.4123 591.6237 626.8122 656.9689 672.5070 813.3742 875.6021 940.9082 944.3578 950.5413 959.3155 971.5558 977.6569 995.0752 1022.9294 1041.3478 1091.7744 1144.9284 1170.8854 1183.4625 1187.9061 1220.5128 1237.1828 1283.3615 1345.4271 1381.2248 1389.2652 1401.7715 1413.6599 1448.8447 1457.6915 1462.0310 1470.3791 1474.6848 1486.8784 1489.8939 1498.7975 2177.7233 2199.7927 2987.9472 2995.4732 2997.8474 3000.3508 3078.3963 3085.5278 3086.7574 3092.2364 3101.8739 3104.7560 3112.7197 3116.9048 3526.9719 3548.6843</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">6.1765 7.0308 5.3838 1.3901 1.6808 2.3234 2.5058 1.4300 1.3849 1.3455 2.2133 3.5845 4.3576 3.3739 2.6641 2.1010 2.6379 1.4765 3.1578 2.3516 2.4410 10.3714 2.2818 6.2477 4.2006 3.4205 7.8578 7.6183 2.6518 3.2580 4.4302 5.1348 2.9339 1.4036 1.5625 1.7455 2.3527 1.9278 1.3060 6.7129 2.1285 4.3756 2.0847 3.6444 2.4514 2.4693 3.5757 2.6399 1.6726 1.9327 1.1961 1.2128 1.1860 1.1851 1.0497 1.0497 1.0457 1.0506 1.0471 1.0615 1.0511 1.0558 12.6673 12.6477 1.0383 1.0372 1.0373 1.0374 1.0980 1.0989 1.1002 1.0991 1.0985 1.0992 1.0983 1.0952 1.0656 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0115 0.0489 0.0416 0.0166 0.0212 0.0308 0.0357 0.0304 0.0372 0.0393 0.0841 0.1492 0.2121 0.1852 0.1526 0.1432 0.1965 0.1116 0.2681 0.2258 0.2395 1.2322 0.2995 0.8354 0.5972 0.6352 1.6205 1.7635 0.6743 0.8681 1.7268 2.3195 1.5303 0.7375 0.8318 0.9464 1.3084 1.0857 0.7619 4.1386 1.3599 3.0730 1.6101 2.9437 2.0229 2.0530 3.1383 2.3807 1.6231 2.0612 1.3444 1.3791 1.3731 1.3954 1.2983 1.3142 1.3170 1.3383 1.3417 1.3826 1.3747 1.3975 35.3947 36.0601 5.4614 5.4833 5.4926 5.5023 6.1307 6.1642 6.1764 6.1921 6.2274 6.2429 6.2697 6.2687 7.8097 7.9095</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">5.8204 7.4965 0.0861 2.1703 0.4355 2.8111 0.4943 0.2419 0.4773 2.6585 2.8420 0.6468 8.5982 7.7965 5.2834 22.1680 6.2570 39.5440 29.7501 77.2007 68.1939 0.2573 75.8850 1.9400 31.8814 1.2635 3.8755 3.1267 0.9700 0.7195 9.2546 13.1055 47.8877 8.4752 8.2225 5.6362 18.8961 25.2238 0.2914 128.0320 13.4752 9.4564 2.0389 7.0175 25.8689 15.2758 18.5437 8.1081 39.3373 27.0905 6.1052 30.5895 32.5549 9.4286 8.0485 16.2345 4.4462 15.6185 2.7957 4.3253 14.0405 27.0222 6.4432 3.9859 15.7222 11.2116 17.5213 10.8780 3.9781 19.9269 2.6265 29.9408 10.6689 34.6722 19.4495 6.3281 16.0093 15.5503</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">-0.17 -0.01 0.04 0.17 0.01 0.06 0.19 0.00 0.25 -0.18 0.00 0.24 0.00 0.00 -0.09 0.00 0.00 -0.09 -0.02 0.00 -0.02 0.01 0.00 -0.01 0.00 0.08 -0.12 0.01 -0.07 -0.17 0.00 0.07 -0.17 -0.01 -0.07 -0.12 0.08 0.00 0.12 -0.08 0.00 0.12 -0.02 0.06 -0.14 -0.02 0.10 -0.16 0.03 0.11 -0.09 -0.09 -0.16 -0.14 0.05 -0.13 -0.27 0.06 -0.01 -0.17 -0.01 0.05 -0.23 -0.01 0.06 -0.20 0.00 0.14 -0.15 -0.04 -0.10 -0.09 0.01 -0.05 -0.13 0.01 -0.10 -0.15 -0.19 -0.01 0.10 0.27 -0.04 -0.04 0.00 -0.07 0.00 0.00 -0.03 0.00 0.01 0.46 -0.01 -0.01 0.34 0.00 -0.01 -0.09 0.04 0.01 -0.10 -0.03 0.00 -0.09 0.00 0.00 -0.06 0.00 -0.02 -0.19 0.08 -0.04 -0.04 0.10 0.04 -0.04 -0.10 0.03 -0.19 -0.07 0.00 0.08 0.00 0.00 0.07 0.00 0.00 -0.16 0.10 0.01 -0.23 0.14 -0.06 -0.24 0.03 0.03 0.01 0.08 -0.10 0.03 0.17 -0.10 -0.12 0.10 0.11 -0.11 -0.11 0.08 0.02 -0.18 -0.03 0.00 -0.08 0.07 -0.24 -0.02 0.01 -0.23 -0.14 0.01 -0.17 -0.09 0.01 -0.06 0.01 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                        z3="-1.395694"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.287229"
                        y3="0.004877"
                        z3="-0.615048"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.238824"
                        y3="-0.028664"
                        z3="-0.695067"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.947371"
                        y3="-2.361161"
                        z3="-1.557212"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.841762"
                        y3="-2.385824"
                        z3="-1.573535"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.038151"
                        y3="-0.984524"
                        z3="-2.224328"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.02097"
                        y3="-1.94465"
                        z3="2.070359"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.889715"
                        y3="-2.908912"
                        z3="0.890674"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.895038"
                        y3="-2.946237"
                        z3="0.8683"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.748069"
                        y3="3.00699"
                        z3="0.821974"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.017265"
                        y3="2.76885"
                        z3="1.014223"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.140727"
                        y3="1.924373"
                        z3="2.088308"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.016099"
                        y3="0.987362"
                        z3="-2.205115"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.863147"
                        y3="2.393471"
                        z3="-1.521854"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.925104"
                        y3="2.341399"
                        z3="-1.531992"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.122337"
                        y3="-0.684022"
                        z3="1.872404"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.940349"
                        y3="0.071048"
                        z3="2.225837"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11919999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14N2O2/c1-7(2)9(13,5-11)8(3,4)10(7,14)6-12/h13-14H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:5.2,6.2,11.1,12.1/rA:28OON1N1CCCCCCCCC2C2HHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s2s5s6;s5;s5;s6;s6;s3s7;s4s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
