<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078171</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="-6.0834"
                        y3="0.2000"
                        z3="-0.1682"/>
                  <atom elementType="O" id="a2" x3="3.1044" y3="1.5307" z3="0.1818"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.2539"
                        y3="0.5257"
                        z3="-1.5195"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.2810"
                        y3="-0.0005"
                        z3="-0.0952"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.2579"
                        y3="-0.6346"
                        z3="0.5497"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.9831"
                        y3="0.9245"
                        z3="0.8050"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.0905"
                        y3="-1.1140"
                        z3="-0.6019"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.3073"
                        y3="1.3467"
                        z3="0.1788"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.4094"
                        y3="-0.5832"
                        z3="-1.1526"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.9007"
                        y3="-0.1584"
                        z3="0.0662"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.0241"
                        y3="0.9373"
                        z3="-0.0660"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.3439"
                        y3="-1.4182"
                        z3="0.3648"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.8812"
                        y3="-0.4770"
                        z3="0.3886"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.3528"
                        y3="0.7797"
                        z3="0.0934"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.0329"
                        y3="-1.5759"
                        z3="0.5245"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.2574"
                        y3="0.3427"
                        z3="0.4536"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.6487"
                        y3="-0.2120"
                        z3="0.6935"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.6060"
                        y3="0.0161"
                        z3="-0.4567"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.0282"
                        y3="-0.4296"
                        z3="-0.2397"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.3920"
                        y3="1.8217"
                        z3="1.0183"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.1691"
                        y3="0.4103"
                        z3="1.7562"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.2950"
                        y3="-1.8128"
                        z3="0.2187"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.5681"
                        y3="-1.6540"
                        z3="-1.4003"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.8858"
                        y3="1.9404"
                        z3="0.8935"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.1485"
                        y3="1.9634"
                        z3="-0.7141"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.2514"
                        y3="0.0217"
                        z3="-2.0537"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.0633"
                        y3="-1.4179"
                        z3="-1.4247"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.4138"
                        y3="1.9239"
                        z3="-0.3078"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.9747"
                        y3="-2.2948"
                        z3="0.4900"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.9435"
                        y3="1.6767"
                        z3="-0.0282"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.4308"
                        y3="-2.5604"
                        z3="0.7574"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.5573"
                        y3="-1.5821"
                        z3="0.7680"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.6144"
                        y3="-1.2882"
                        z3="0.8909"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.0480"
                        y3="0.2867"
                        z3="1.5834"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.4537"
                        y3="0.1049"
                        z3="0.6131"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.6245"
                        y3="-0.2065"
                        z3="-1.1288"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.0508"
                        y3="-1.5071"
                        z3="-0.0596"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <formula concise="C 14 H 18 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.1613999999999</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/C14H18N2O3/c1-11(17)10-14(18)15-12-2-4-13(5-3-12)16-6-8-19-9-7-16/h2-5,15H,6-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,15,11,12,6,7,8,9,17,18,13,10,16,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37OO1O1NNCCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s4;s10;s10;s5;s11s13;s12s13;s2s5;s16;s3s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s15;s5;s17;s17;s19;s19;s19;/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-9622.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=000078171.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000078171</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">8 9 16 18 6 7 10 13 16 32 8 20 21 9 22 23 24 25 26 27 11 12 14 28 15 29 14 15 30 31 17 18 33 34 19 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4275 1.4271 1.2283 1.2301 1.4693 1.4669 1.3986 1.395 1.4012 1.0174 1.5244 1.0954 1.0972 1.5246 1.0971 1.0963 1.0945 1.0967 1.0967 1.0947 1.4094 1.4094 1.395 1.088 1.395 1.0872 1.3949 1.3949 1.0809 1.0871 1.5169 1.5137 1.0947 1.0955 1.5061 1.0927 1.0935 1.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">8 6 6 7 13 13 16 4 4 4 8 8 20 4 4 4 9 9 22 1 1 1 6 6 24 1 1 1 7 7 26 4 4 11 10 10 14 10 10 15 5 5 14 11 11 13 12 12 13 2 2 5 16 16 16 18 18 33 3 3 17 18 18 18 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">9 7 10 10 16 32 32 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 11 12 12 14 28 28 15 29 29 14 15 15 13 30 30 13 31 31 5 17 17 18 33 34 33 34 34 17 19 19 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">110.5947 115.201 118.1604 119.9177 128.1144 114.8607 117.0243 109.7406 112.1533 108.4887 108.7773 109.7955 107.8502 109.7466 109.1476 111.2524 109.3106 108.7014 108.6514 110.466 107.8853 109.422 109.9454 111.3702 107.6466 110.5154 109.3952 107.9265 111.3561 109.9409 107.6006 121.0115 121.0146 117.9739 121.0197 120.2012 118.7749 121.0132 121.0578 117.9248 120.0043 119.9944 120.0012 119.9908 115.6445 124.3647 120.0012 119.2192 120.7793 126.9368 120.195 112.8524 113.8769 111.0563 107.2369 107.7566 108.5504 108.2089 122.5403 121.1551 116.3019 109.5966 109.718 109.5782 108.8085 110.2224 108.8996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">9 9 9 8 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 16 16 32 32 13 13 32 32 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 12 12 4 4 11 11 10 10 28 28 10 10 29 29 5 5 15 15 5 5 14 14 2 2 2 5 5 5 16 16 33 33 34 34 3 3 3 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 13 13 13 13 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">6 24 25 7 26 27 8 20 21 8 20 21 9 22 23 9 22 23 11 12 11 12 14 15 14 15 2 17 2 17 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 14 28 14 28 15 29 15 29 13 30 13 30 13 31 13 31 11 30 11 30 12 31 12 31 18 33 34 18 33 34 3 19 3 19 3 19 35 36 37 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-62.7262 177.0728 60.2302 62.7277 -60.2255 -177.022 -49.347 -170.368 70.6122 159.354 38.3331 -80.6868 49.3212 -70.4517 169.6619 -159.9201 80.307 -39.5794 -59.9918 120.0653 150.0966 -29.8462 -0.004 -179.9187 179.6904 -0.2244 -1.4525 -179.9968 178.8589 0.3146 54.4302 173.3874 -67.3839 177.4656 -63.5773 55.6514 -64.7291 54.228 173.4567 -54.4423 67.3624 -173.4782 65.2311 -172.9643 -53.8049 -176.3198 -54.5152 64.6442 -179.9241 -0.6768 0.0204 179.2677 179.9377 -0.8268 -0.0068 179.2287 -0.0144 179.9128 -179.2723 0.6549 -0.0127 179.8208 -179.2715 0.5621 -179.9203 0.1592 -0.0056 -179.9261 179.9338 0.1028 0.019 -179.8119 -56.285 -178.1419 63.8217 122.3688 0.512 -117.5244 -4.5966 175.9939 119.0671 -60.3424 -123.9608 56.6296 120.5338 1.1179 -118.3983 -60.0479 -179.4638 61.02</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">205</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11325 NPrTT= 57744 LenC2= 9214 LenP2D= 29490.</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= 226 RedAO= T EigKep= 4.33D-04 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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 22 out of a maximum of 205</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="105">0.00053 0.00277 0.00599 0.00662 0.00799 0.01169 0.01275 0.01601 0.01719 0.01794 0.01947 0.01990 0.02056 0.02077 0.02109 0.02152 0.02170 0.02183 0.02202 0.02553 0.03088 0.03331 0.03747 0.04438 0.04576 0.04960 0.05191 0.05615 0.05795 0.06299 0.06397 0.06429 0.06971 0.07400 0.08811 0.08964 0.09069 0.09197 0.10393 0.10977 0.11573 0.11711 0.13535 0.14373 0.15371 0.15854 0.15961 0.16031 0.16051 0.16157 0.16197 0.16476 0.16499 0.16934 0.21854 0.22122 0.22214 0.22701 0.23099 0.23418 0.24421 0.24628 0.24878 0.25365 0.27460 0.28506 0.29419 0.30258 0.32099 0.32445 0.33719 0.33980 0.34002 0.34049 0.34094 0.34150 0.34270 0.34273 0.34318 0.34381 0.34458 0.34490 0.34616 0.34753 0.35042 0.35102 0.35247 0.35686 0.37560 0.37937 0.39395 0.39859 0.41930 0.43037 0.44694 0.45069 0.45721 0.46260 0.46856 0.47501 0.48635 0.52709 0.58064 0.86898 0.88308</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.00519883D-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">0.00113758 0.00000120 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000068 0.00000048 0.00000048</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="195">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="195">2.78135 2.77801 2.40061 2.39590 2.80651 2.79169 2.68696 2.69353 2.60479 1.95683 2.90366 2.08156 2.10632 2.90996 2.10855 2.08766 2.08307 2.10092 2.10115 2.08345 2.69641 2.69623 2.65596 2.06860 2.65949 2.06617 2.68554 2.67843 2.06309 2.07390 2.93250 2.88878 2.10095 2.08340 2.86548 2.09323 2.07971 2.08950 1.90168 1.96448 2.07881 2.07877 2.23646 2.04590 1.99953 1.93206 1.92287 1.92201 1.90379 1.90242 1.87976 1.92564 1.94584 1.90860 1.91100 1.88470 1.88662 1.93648 1.84309 1.91407 1.93506 1.91825 1.91561 1.95356 1.91178 1.84418 1.90910 1.93132 1.91285 2.10995 2.12872 2.04401 2.13041 2.09544 2.05693 2.11262 2.10629 2.06407 2.15854 2.05552 2.06911 2.09617 2.10534 2.08156 2.11397 2.08015 2.08897 2.19626 2.07626 2.00990 2.07813 1.86148 1.86237 1.86495 1.93325 1.85033 2.12882 2.11592 2.03841 1.90965 1.92953 1.93627 1.90344 1.86152 1.92193 -1.03923 -3.13709 1.08318 1.03573 -1.08485 3.13921 -0.93043 -3.03766 1.17452 2.79548 0.68826 -1.38275 0.91381 -1.21358 2.98432 -2.81209 1.34370 -0.74158 -0.71807 2.45878 3.04601 -0.06033 -0.03157 3.11578 -3.11517 0.03219 -0.00399 3.09486 3.08090 -0.10343 0.99151 3.03378 -1.12845 3.11003 -1.13088 0.99007 -1.12506 0.91722 3.03817 -0.97351 1.14861 -3.02551 1.17434 -2.98672 -0.87765 -3.05856 -0.93644 1.17263 -3.11022 0.00006 -0.00222 3.10805 3.09915 -0.06457 -0.00846 3.11101 0.00741 3.13243 -3.10353 0.02149 0.01412 3.14061 -3.10587 0.02062 -3.13771 0.02023 -0.00193 -3.12717 3.12744 0.00102 -0.00869 -3.13511 -2.64470 1.52955 -0.44238 0.53649 -1.57244 2.73881 -0.62039 2.53136 1.48678 -1.64465 -2.78862 0.36313 1.92352 -0.17310 -2.31054 -1.22815 2.95842 0.82097</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="195">-0.00001 0.00004 0.00013 -0.00004 -0.00004 -0.00002 -0.00008 0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="195">-0.00012 0.00019 0.00028 -0.00010 -0.00028 -0.00016 -0.00035 0.00014 -0.00010 -0.00002 0.00008 0.00004 0.00000 -0.00003 -0.00002 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00004 0.00002 0.00000 0.00004 0.00002 -0.00001 -0.00007 0.00000 0.00000 -0.00020 0.00013 -0.00009 0.00005 0.00005 -0.00007 0.00002 0.00001 -0.00018 0.00029 0.00029 0.00018 0.00006 -0.00006 0.00000 0.00017 0.00006 0.00008 -0.00027 0.00003 -0.00007 0.00016 0.00000 0.00002 0.00002 -0.00003 -0.00017 0.00013 0.00006 -0.00003 -0.00020 0.00005 -0.00001 0.00008 -0.00012 -0.00007 0.00007 -0.00003 0.00006 0.00018 -0.00015 -0.00002 -0.00003 0.00004 0.00000 0.00004 -0.00009 0.00005 -0.00010 0.00005 0.00006 0.00001 0.00001 -0.00001 -0.00006 -0.00008 0.00014 -0.00006 -0.00012 0.00017 -0.00011 0.00022 -0.00018 -0.00007 0.00016 0.00000 -0.00014 0.00003 0.00011 0.00018 0.00001 -0.00011 0.00002 0.00013 -0.00022 -0.00002 0.00011 0.00010 0.00005 -0.00001 0.00001 0.00075 0.00094 0.00094 -0.00052 -0.00033 -0.00033 -0.00070 -0.00083 -0.00063 0.00062 0.00049 0.00069 0.00192 0.00149 0.00052 0.00009 -0.00092 -0.00064 -0.00092 -0.00063 0.00026 0.00000 0.00026 -0.00001 -0.00029 -0.00026 -0.00038 -0.00029 -0.00025 -0.00037 -0.00051 -0.00048 -0.00059 0.00029 0.00024 0.00035 0.00041 0.00036 0.00046 0.00020 0.00015 0.00025 -0.00047 -0.00014 -0.00007 0.00026 0.00032 0.00035 -0.00009 -0.00007 0.00012 0.00009 -0.00020 -0.00023 0.00021 0.00002 0.00018 -0.00001 0.00028 0.00031 -0.00001 0.00002 -0.00042 -0.00023 -0.00016 0.00004 0.00024 0.00023 0.00021 0.00049 0.00047 0.00045 -0.00031 -0.00039 -0.00015 -0.00023 -0.00012 -0.00019 0.00066 0.00051 0.00086 0.00074 0.00059 0.00094</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="195">-0.00013 0.00020 0.00029 -0.00008 -0.00036 -0.00015 -0.00038 0.00010 -0.00009 0.00005 0.00007 0.00002 0.00001 -0.00005 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00007 0.00011 0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00006 0.00001 0.00000 -0.00023 0.00012 -0.00005 0.00004 0.00006 -0.00006 0.00003 0.00001 -0.00016 0.00043 0.00051 0.00034 0.00004 0.00000 -0.00004 0.00025 0.00010 0.00011 -0.00032 -0.00006 -0.00009 0.00027 0.00002 0.00004 -0.00002 -0.00015 -0.00018 0.00013 0.00016 0.00000 -0.00020 -0.00001 -0.00007 0.00000 -0.00014 0.00000 0.00013 -0.00004 0.00004 0.00027 -0.00015 -0.00012 0.00001 0.00008 -0.00008 0.00010 -0.00006 -0.00004 -0.00006 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00005 -0.00007 0.00012 -0.00004 -0.00012 0.00015 0.00005 0.00018 -0.00013 -0.00012 0.00003 -0.00001 -0.00006 0.00004 0.00001 0.00020 -0.00004 -0.00011 0.00006 0.00009 -0.00018 -0.00014 -0.00006 -0.00007 0.00015 0.00008 0.00010 0.00115 0.00132 0.00130 -0.00106 -0.00089 -0.00090 -0.00104 -0.00122 -0.00104 0.00123 0.00104 0.00123 0.00309 0.00287 0.00071 0.00048 -0.00166 -0.00139 -0.00159 -0.00131 0.00022 -0.00014 0.00014 -0.00021 -0.00046 -0.00031 -0.00054 -0.00039 -0.00023 -0.00046 -0.00072 -0.00056 -0.00079 0.00045 0.00036 0.00047 0.00065 0.00056 0.00067 0.00033 0.00025 0.00036 -0.00012 -0.00002 0.00009 0.00019 0.00014 0.00025 -0.00008 0.00002 -0.00005 -0.00019 -0.00015 -0.00029 0.00004 0.00011 -0.00007 0.00000 0.00028 0.00041 0.00000 0.00014 -0.00025 -0.00032 0.00001 -0.00006 -0.00050 -0.00052 -0.00053 -0.00017 -0.00020 -0.00021 -0.00003 -0.00026 0.00015 -0.00008 0.00009 -0.00014 0.00090 0.00073 0.00106 0.00113 0.00095 0.00129</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="195">2.78122 2.77822 2.40090 2.39583 2.80614 2.79154 2.68658 2.69363 2.60470 1.95688 2.90373 2.08158 2.10634 2.90991 2.10854 2.08768 2.08310 2.10093 2.10115 2.08344 2.69648 2.69633 2.65598 2.06858 2.65949 2.06618 2.68550 2.67837 2.06310 2.07390 2.93227 2.88890 2.10090 2.08343 2.86554 2.09317 2.07974 2.08951 1.90152 1.96492 2.07932 2.07911 2.23650 2.04591 1.99948 1.93231 1.92297 1.92211 1.90347 1.90236 1.87967 1.92592 1.94587 1.90864 1.91098 1.88455 1.88644 1.93661 1.84326 1.91406 1.93486 1.91823 1.91554 1.95356 1.91165 1.84418 1.90923 1.93129 1.91289 2.11022 2.12857 2.04389 2.13041 2.09552 2.05685 2.11272 2.10623 2.06403 2.15847 2.05555 2.06915 2.09620 2.10532 2.08155 2.11392 2.08008 2.08909 2.19622 2.07613 2.01005 2.07818 1.86166 1.86223 1.86484 1.93329 1.85032 2.12876 2.11596 2.03842 1.90985 1.92949 1.93616 1.90350 1.86161 1.92175 -1.03937 -3.13715 1.08311 1.03588 -1.08477 3.13931 -0.92929 -3.03634 1.17582 2.79442 0.68737 -1.38365 0.91277 -1.21481 2.98328 -2.81087 1.34474 -0.74036 -0.71498 2.46165 3.04672 -0.05984 -0.03323 3.11440 -3.11676 0.03088 -0.00377 3.09472 3.08104 -0.10364 0.99104 3.03347 -1.12899 3.10964 -1.13112 0.98961 -1.12577 0.91666 3.03739 -0.97307 1.14897 -3.02503 1.17498 -2.98616 -0.87698 -3.05823 -0.93619 1.17299 -3.11034 0.00003 -0.00213 3.10824 3.09929 -0.06432 -0.00854 3.11103 0.00736 3.13224 -3.10368 0.02120 0.01415 3.14072 -3.10594 0.02063 -3.13744 0.02064 -0.00192 -3.12703 3.12718 0.00070 -0.00869 -3.13517 -2.64520 1.52903 -0.44292 0.53632 -1.57264 2.73860 -0.62042 2.53110 1.48693 -1.64473 -2.78853 0.36299 1.92442 -0.17237 -2.30948 -1.22702 2.95937 0.82226</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">0.000132 0.000015 0.006347 0.001138</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.350199e-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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">8 9 16 18 6 7 10 13 16 32 8 20 21 9 22 23 24 25 26 27 11 12 14 28 15 29 14 15 30 31 17 18 33 34 19 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4718 1.4701 1.2703 1.2679 1.4851 1.4773 1.4219 1.4254 1.3784 1.0355 1.5365 1.1015 1.1146 1.5399 1.1158 1.1047 1.1023 1.1118 1.1119 1.1025 1.4269 1.4268 1.4055 1.0947 1.4073 1.0934 1.4211 1.4174 1.0917 1.0975 1.5518 1.5287 1.1118 1.1025 1.5163 1.1077 1.1005 1.1057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-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 =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">8 6 6 7 13 13 16 4 4 4 8 8 20 4 4 4 9 9 22 1 1 1 6 6 24 1 1 1 7 7 26 4 4 11 10 10 14 10 10 15 5 5 14 11 11 13 12 12 13 2 2 5 16 16 16 18 18 33 3 3 17 18 18 18 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">9 7 10 10 16 32 32 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 11 12 12 14 28 28 15 29 29 14 15 15 13 30 30 13 31 31 5 17 17 18 33 34 33 34 34 17 19 19 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">108.9582 112.5567 119.1068 119.1046 128.14 117.2216 114.5644 110.6989 110.1721 110.1228 109.0789 109.0006 107.7026 110.3313 111.4886 109.3549 109.4921 107.9854 108.0956 110.9522 105.6014 109.6679 110.8706 109.9076 109.7564 111.9307 109.5372 105.6636 109.3832 110.6568 109.5985 120.891 121.9669 117.113 122.0633 120.0598 117.8536 121.0442 120.6814 118.2627 123.675 117.7727 118.5515 120.1016 120.6271 119.2646 121.1217 119.1837 119.689 125.8363 118.9608 115.159 119.0681 106.6552 106.7057 106.8539 110.7673 106.0162 121.9721 121.2331 116.7921 109.4148 110.5538 110.9403 109.0592 106.6574 110.1185</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">9 9 9 8 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 16 16 32 32 13 13 32 32 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 12 12 4 4 11 11 10 10 28 28 10 10 29 29 5 5 15 15 5 5 14 14 2 2 2 5 5 5 16 16 33 33 34 34 3 3 3 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 13 13 13 13 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">6 24 25 7 26 27 8 20 21 8 20 21 9 22 23 9 22 23 11 12 11 12 14 15 14 15 2 17 2 17 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 14 28 14 28 15 29 15 29 13 30 13 30 13 31 13 31 11 30 11 30 12 31 12 31 18 33 34 18 33 34 3 19 3 19 3 19 35 36 37 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-59.5435 -179.7419 62.0615 59.3429 -62.1573 179.8637 -53.31 -174.0451 67.2948 160.1694 39.4343 -79.2258 52.3576 -69.533 170.9889 -161.1209 76.9884 -42.4896 -41.1422 140.8776 174.5236 -3.4565 -1.809 178.5213 -178.4861 1.8442 -0.2287 177.3225 176.5225 -5.9263 56.8091 173.8227 -64.6553 178.1915 -64.7949 56.7271 -64.461 52.5526 174.0746 -55.7783 65.8105 -173.3487 67.2846 -171.1266 -50.2859 -175.2428 -53.654 67.1867 -178.2024 0.0032 -0.1275 178.0782 177.5682 -3.6996 -0.4845 178.2476 0.4246 179.4748 -177.8189 1.2313 0.8089 179.9437 -177.9531 1.1816 -179.7778 1.159 -0.1104 -179.1736 179.189 0.0586 -0.4981 -179.6285 -151.5303 87.6369 -25.3468 30.7386 -90.0942 156.9221 -35.5459 145.0362 85.1865 -94.2315 -159.7764 20.8057 110.2096 -9.9177 -132.3844 -70.3679 169.5049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.0834"
                                 y3="0.2000"
                                 z3="-0.1682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="3.1044" y3="1.5307" z3="0.1818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.2539"
                                 y3="0.5257"
                                 z3="-1.5195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.2810"
                                 y3="-0.0005"
                                 z3="-0.0952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.2579"
                                 y3="-0.6346"
                                 z3="0.5497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.9831"
                                 y3="0.9245"
                                 z3="0.8050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.0905"
                                 y3="-1.1140"
                                 z3="-0.6019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.3073"
                                 y3="1.3467"
                                 z3="0.1788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.4094"
                                 y3="-0.5832"
                                 z3="-1.1526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.9007"
                                 y3="-0.1584"
                                 z3="0.0662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.0241"
                                 y3="0.9373"
                                 z3="-0.0660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.3439"
                                 y3="-1.4182"
                                 z3="0.3648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.8812"
                                 y3="-0.4770"
                                 z3="0.3886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.3528"
                                 y3="0.7797"
                                 z3="0.0934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.0329"
                                 y3="-1.5759"
                                 z3="0.5245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.2574"
                                 y3="0.3427"
                                 z3="0.4536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.6487"
                                 y3="-0.2120"
                                 z3="0.6935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.6060"
                                 y3="0.0161"
                                 z3="-0.4567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.0282"
                                 y3="-0.4296"
                                 z3="-0.2397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.3920"
                                 y3="1.8217"
                                 z3="1.0183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.1691"
                                 y3="0.4103"
                                 z3="1.7562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.2950"
                                 y3="-1.8128"
                                 z3="0.2187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.5681"
                                 y3="-1.6540"
                                 z3="-1.4003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.8858"
                                 y3="1.9404"
                                 z3="0.8935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.1485"
                                 y3="1.9634"
                                 z3="-0.7141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.2514"
                                 y3="0.0217"
                                 z3="-2.0537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.0633"
                                 y3="-1.4179"
                                 z3="-1.4247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.4138"
                                 y3="1.9239"
                                 z3="-0.3078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.9747"
                                 y3="-2.2948"
                                 z3="0.4900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.9435"
                                 y3="1.6767"
                                 z3="-0.0282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.4308"
                                 y3="-2.5604"
                                 z3="0.7574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.5573"
                                 y3="-1.5821"
                                 z3="0.7680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.6144"
                                 y3="-1.2882"
                                 z3="0.8909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.0480"
                                 y3="0.2867"
                                 z3="1.5834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.4537"
                                 y3="0.1049"
                                 z3="0.6131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.6245"
                                 y3="-0.2065"
                                 z3="-1.1288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.0508"
                                 y3="-1.5071"
                                 z3="-0.0596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.1613999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18N2O3/c1-11(17)10-14(18)15-12-2-4-13(5-3-12)16-6-8-19-9-7-16/h2-5,15H,6-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,15,11,12,6,7,8,9,17,18,13,10,16,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37OO1O1NNCCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s4;s10;s10;s5;s11s13;s12s13;s2s5;s16;s3s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s15;s5;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 9.290260 0.000000 11.422192 2.919725 0.000000 2.810512 6.572263 8.668912 0.000000 8.413633 2.353813 3.821505 5.612254 0.000000 2.425547 7.140624 9.533337 1.469330 6.437861 0.000000 2.426178 7.705531 9.531444 1.466942 6.469791 2.479190 0.000000 1.427467 8.413713 10.728337 2.448656 7.829136 1.524429 2.853969 0.000000 1.427138 8.873217 10.727080 2.446982 7.854168 2.853014 1.524636 2.346820 0.000000 4.204566 5.283696 7.360077 1.398646 4.213608 2.460668 2.480877 3.725980 3.738570 0.000000 5.113763 4.178282 6.457194 2.444160 3.690729 3.084556 3.727979 4.309680 4.766915 1.409419 0.000000 5.036419 5.340119 7.131641 2.444142 3.690688 3.556318 2.927603 4.836094 4.419052 1.409356 2.415831 0.000000 7.019545 3.002706 4.875116 4.217229 1.395025 5.079272 5.109272 6.455031 6.477517 2.818584 2.416004 2.416091 0.000000 6.467546 2.853615 5.165921 3.721395 2.416166 4.396291 4.879801 5.689070 6.050865 2.441113 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="226">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  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|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="226">1.13230 0.85947 0.94247 0.88165 1.18504 1.07163 1.19253 0.39148 0.22764 0.34121 1.13246 0.85922 0.97310 0.84492 1.32224 1.05916 1.02276 0.42184 0.20587 0.35911 1.13253 0.85915 0.98043 0.85137 1.32216 0.96221 1.09388 0.41179 0.30826 0.24227 1.15907 0.83116 0.80383 0.73688 0.93214 1.03483 1.13880 0.07031 0.17637 0.32570 1.15913 0.83108 0.82593 0.73598 0.98465 0.99034 1.15506 0.13746 0.16178 0.47738 1.17428 0.81416 0.73554 0.61008 0.88956 0.89358 0.87576 0.09309 0.15821 0.14151 1.17426 0.81421 0.73530 0.60399 0.87973 0.85176 0.93156 0.08986 0.12177 0.17653 1.17433 0.81416 0.74657 0.58292 0.86505 0.80432 0.95299 0.10619 0.09522 0.17642 1.17433 0.81412 0.74396 0.60408 0.88015 0.90068 0.84137 0.11540 0.14631 0.11489 1.17434 0.81402 0.76379 0.30447 0.84522 0.94191 0.80913 -0.11285 -0.18681 0.16956 1.17434 0.81398 0.74970 0.54722 0.92556 0.92805 0.78023 0.10270 0.16199 0.24834 1.17431 0.81406 0.74869 0.52790 0.92647 0.92855 0.78890 0.03688 0.15038 0.24944 1.17428 0.81406 0.76494 0.26336 0.82308 0.95862 0.83869 -0.11174 -0.21388 0.17591 1.17430 0.81403 0.75069 0.54538 0.94194 0.93822 0.77219 0.04778 0.13468 0.22383 1.17429 0.81405 0.74399 0.54710 0.92884 0.91757 0.80684 0.15974 0.13362 0.26083 1.17446 0.81410 0.78588 0.22598 0.89036 0.85536 0.76367 0.08398 0.04141 0.13577 1.17418 0.81403 0.72839 0.67714 0.89251 0.92054 0.91714 0.13000 0.20520 0.18842 1.17464 0.81396 0.79776 0.30611 0.91459 0.69949 0.84725 0.03451 0.12915 0.05116 1.17417 0.81426 0.73061 0.69423 0.88153 0.92571 0.95143 0.14487 0.20003 0.23799 0.51676 0.25799 0.51807 0.26084 0.51923 0.27709 0.51542 0.25441 0.51969 0.26140 0.51880 0.28538 0.51877 0.28501 0.51953 0.25846 0.51913 0.24158 0.52095 0.24112 0.51051 0.17943 0.52073 0.25737 0.50146 0.20253 0.51547 0.25888 0.50651 0.23299 0.50873 0.25450 0.50789 0.22830 0.50973 0.25952</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2892 -4.2883 2.8037</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2832</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.7265 -104.7985 -115.6968</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.6437 17.5892 1.9667</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.6808 3.6088 -7.2896 -17.6437 17.5892 1.9667</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">282.8354 -7.8300 0.0972 -27.1786 -58.2662 52.6642 -24.5245 -0.0556 3.2573 -4.3667</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11182.8675 -683.4680 -417.3640 -207.9196 375.0938 -21.4774 -15.0668 19.1119 10.2350 -1874.6338 -1945.1848 -186.7300 118.0895 -1.0363 6.4076</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="-6.155393"
                                 y3="0.057534"
                                 z3="-0.231083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.082023"
                                 y3="1.798578"
                                 z3="1.236119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.508939"
                                 y3="-1.895008"
                                 z3="-0.442493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.253929"
                                 y3="0.078893"
                                 z3="-0.151296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.424285"
                                 y3="-0.316579"
                                 z3="0.425177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.060673"
                                 y3="0.769259"
                                 z3="0.887067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.983799"
                                 y3="-1.037301"
                                 z3="-0.786764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.418668"
                                 y3="1.207662"
                                 z3="0.317297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.354303"
                                 y3="-0.557455"
                                 z3="-1.299318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.846438"
                                 y3="-0.024665"
                                 z3="0.021833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.087248"
                                 y3="1.074333"
                                 z3="0.523645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.126385"
                                 y3="-1.204014"
                                 z3="-0.333645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.011747"
                                 y3="-0.168569"
                                 z3="0.304888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.309225"
                                 y3="1.011707"
                                 z3="0.669588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.273294"
                                 y3="-1.267338"
                                 z3="-0.201381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.343696"
                                 y3="0.613624"
                                 z3="0.860357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.809271"
                                 y3="0.108696"
                                 z3="0.932933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.27515"
                                 y3="-0.963271"
                                 z3="-0.052305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.709338"
                                 y3="-0.870299"
                                 z3="-0.535798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.522948"
                                 y3="1.655893"
                                 z3="1.258642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.233011"
                                 y3="0.089594"
                                 z3="1.753512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.127982"
                                 y3="-1.887267"
                                 z3="-0.078407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.405939"
                                 y3="-1.406664"
                                 z3="-1.652851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.06248"
                                 y3="1.621093"
                                 z3="1.11082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.267286"
                                 y3="1.969013"
                                 z3="-0.478587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.204647"
                                 y3="0.176288"
                                 z3="-2.121211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.951556"
                                 y3="-1.40806"
                                 z3="-1.667151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.586802"
                                 y3="2.013617"
                                 z3="0.781442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.652694"
                                 y3="-2.090688"
                                 z3="-0.697334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.867928"
                                 y3="1.869909"
                                 z3="1.048062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.796223"
                                 y3="-2.19018"
                                 z3="-0.483039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.835525"
                                 y3="-1.212075"
                                 z3="0.106973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.952698"
                                 y3="-0.30758"
                                 z3="1.95381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.454948"
                                 y3="1.000419"
                                 z3="0.874558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.815365"
                                 y3="0.003714"
                                 z3="-1.207987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.992117"
                                 y3="-1.781698"
                                 z3="-1.084034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.401708"
                                 y3="-0.705217"
                                 z3="0.31036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.1613999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18N2O3/c1-11(17)10-14(18)15-12-2-4-13(5-3-12)16-6-8-19-9-7-16/h2-5,15H,6-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,15,11,12,6,7,8,9,17,18,13,10,16,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37OO1O1NNCCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s4;s10;s10;s5;s11s13;s12s13;s2s5;s16;s3s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s15;s5;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 9.513872 0.000000 10.843666 4.300745 0.000000 2.902639 6.710181 8.015186 0.000000 8.612869 2.358842 2.755009 5.721087 0.000000 2.478843 7.224917 9.072172 1.485139 6.591438 0.000000 2.494647 7.877823 8.542880 1.477301 6.561386 2.463996 0.000000 1.471828 8.570599 10.428865 2.485919 7.990423 1.536550 2.884035 0.000000 1.470062 9.118712 9.990332 2.476784 7.971093 2.865995 1.539884 2.394415 0.000000 4.317154 5.393369 6.641130 1.421876 4.299648 2.506348 2.499515 3.790351 3.786083 0.000000 5.223943 4.291267 6.408410 2.478095 3.778253 3.011046 3.816566 4.338382 4.918707 1.426878 0.000000 5.185841 5.402815 5.678574 2.491094 3.737728 3.740854 2.897918 4.966246 4.384730 1.426782 2.434614 0.000000 7.190708 3.003814 3.971086 4.297131 1.425356 5.191136 5.186702 6.576048 6.576572 2.875769 2.449171 2.459975 0.000000 6.596434 2.937436 5.227171 3.773601 2.509494 4.382018 4.974882 5.742061 6.197936 2.478010 1.405474 2.824336 1.421125 0.000000 6.563854 4.399455 4.288682 3.775732 2.433779 4.910775 4.303305 6.228410 5.777477 2.467250 2.803598 1.407340 1.417362 2.440067 0.000000 9.577743 1.270349 3.057522 6.696121 1.378396 7.406052 7.689652 8.799251 9.038296 5.296038 4.467538 4.971023 2.521578 3.066411 3.754021 0.000000 11.026395 2.435366 2.448841 8.135824 2.475244 8.894624 9.032649 10.305216 10.427124 6.719103 5.989066 6.209624 3.859080 4.597303 4.873933 1.551815 0.000000 11.477426 3.754684 1.267856 8.593084 2.962031 9.541575 9.288328 10.918209 10.710041 7.183557 6.705494 6.412235 4.351522 5.392780 5.013306 2.655195 1.528675 0.000000 12.901745 4.839422 2.429092 10.015763 4.426258 10.986620 10.697386 12.334271 12.091826 8.615530 8.104984 7.845431 5.801872 6.779111 6.456945 3.934313 2.593425 1.516346 0.000000 3.421081 6.606550 8.945053 2.132422 6.320988 1.101515 3.413116 2.163515 3.846547 2.676688 2.609802 4.056841 4.980137 3.930332 5.008832 6.956706 8.480907 9.272816 10.691180 0.000000 2.763186 7.529810 9.229452 2.141731 6.800665 1.114618 2.790162 2.172227 3.315983 2.950847 3.518254 3.959896 5.447261 4.759947 5.096044 7.647145 9.079459 9.735226 11.220399 1.789519 0.000000 2.813531 8.203511 8.644595 2.152920 6.756689 2.827330 1.115796 3.376542 2.182404 2.946994 4.287143 3.088942 5.433014 5.352789 4.446421 7.934841 9.213097 9.448456 10.894537 3.835068 2.697209 0.000000 3.424148 7.791879 8.021768 2.117700 6.284743 3.408005 1.104743 3.842819 2.154590 2.673300 4.033461 2.641541 4.988143 5.004467 3.957643 7.480331 8.744842 8.838532 10.190895 4.227261 3.811318 1.797554 0.000000 2.062536 9.147083 11.248585 3.443730 8.732117 2.186989 3.871537 1.102315 3.325110 4.655043 5.039510 5.867942 7.341465 6.415969 7.085686 9.463291 10.977885 11.686473 13.116315 2.544069 2.470931 4.179131 4.884915 0.000000 2.122202 8.525270 10.512209 2.780877 8.074713 2.181819 3.283327 1.111757 2.657858 3.990912 4.390631 5.218829 6.679023 5.773406 6.422526 8.819233 10.343605 10.950934 12.308716 2.481678 3.095837 4.040922 4.029727 1.810966 0.000000 2.119104 9.086934 10.072840 2.774049 8.057767 3.272617 2.178076 2.656287 1.111882 3.988808 4.975411 4.661850 6.681948 6.236126 5.981441 9.063949 10.469523 10.742676 12.064490 4.054719 3.995631 3.096856 2.441402 3.642714 2.432283 0.000000 2.061991 10.015840 10.543191 3.433080 8.701947 3.852296 2.187376 3.326260 1.102516 4.649564 5.884161 5.010205 7.342538 7.107250 6.396643 9.842623 11.173915 11.350969 12.722712 4.883258 4.110633 2.465598 2.545657 4.111593 3.644932 1.809476 0.000000 5.071833 4.695838 7.343938 2.718910 4.652478 2.771212 4.184849 3.943120 5.013385 2.190664 1.094654 3.436357 3.426587 2.147382 3.897507 5.126014 6.675434 7.526179 8.881331 2.025919 3.413093 4.734324 4.575299 4.504915 3.890453 4.988985 6.062554 0.000000 5.010643 6.425120 6.170005 2.751217 4.585766 4.060540 2.559624 5.107950 4.051555 2.196177 3.439168 1.093372 3.434856 3.916945 2.152511 5.890978 7.017980 7.048557 8.452161 4.621749 4.173526 2.559590 2.110633 6.040940 5.440065 4.447806 4.459456 4.363077 0.000000 7.365321 2.223211 5.445485 4.651441 2.755169 5.052569 5.946235 6.363480 7.079438 3.465593 2.175010 3.916044 2.174484 1.091742 3.428850 2.782609 4.318484 5.353626 6.643750 4.401130 5.448556 6.351725 6.024683 6.935158 6.323080 7.056118 8.038833 2.473346 5.008620 0.000000 7.310312 4.908215 3.724653 4.654297 2.643071 5.850205 4.926458 7.128165 6.415689 3.453695 3.901015 2.165932 2.180411 3.437703 1.097462 4.019409 4.836772 4.663864 6.058862 6.039947 5.957577 4.950078 4.431763 8.006747 7.352894 6.655390 6.895386 4.994960 2.460287 4.339785 0.000000 9.086407 3.224866 1.889081 6.230149 1.035512 7.217463 6.879862 8.604131 8.335434 4.830939 4.559542 3.986345 2.110507 3.412321 2.581311 2.039362 2.514421 2.457446 3.941623 7.069778 7.373577 6.998620 6.487737 9.391967 8.724549 8.457938 8.966534 5.515158 4.643596 3.775673 2.337426 0.000000 11.326815 2.906958 2.908456 8.481129 2.954601 9.139932 9.375725 10.608457 10.811084 7.073953 6.358931 6.556774 4.274267 4.995156 5.240496 2.152473 1.111776 2.135041 3.098481 8.727832 9.196473 9.438434 9.169667 11.214479 10.749302 10.954979 11.542321 7.037574 7.337522 4.716691 5.172881 2.951497 0.000000 11.700918 2.529537 3.318592 8.817377 3.334868 9.518436 9.798074 10.889859 11.135197 7.422141 6.552018 7.045085 4.629589 5.149816 5.757596 2.146438 1.102487 2.178872 2.657477 9.009982 9.770298 10.053826 9.523506 11.536560 10.850598 11.103188 11.931865 7.114878 7.908500 4.671923 5.807471 3.513643 1.768587 0.000000 13.007605 4.809681 3.083946 10.124867 4.695891 11.102410 10.857398 12.387395 12.182941 8.748719 8.160641 8.080499 6.000038 6.846254 6.739994 4.086872 2.935808 2.154745 1.107690 10.756146 11.438727 11.162822 10.327736 13.184524 12.263151 12.055888 12.852946 8.865323 8.738153 6.629060 6.447387 4.364216 3.682851 2.679767 0.000000 13.302906 5.787082 2.567213 10.455298 5.028855 11.513330 11.005146 12.842414 12.408835 9.079105 8.718812 8.173547 6.347922 7.452473 6.796044 4.777991 3.522295 2.163854 1.100534 11.308039 11.728465 11.165976 10.420354 13.668170 12.834616 12.396390 12.962188 9.564636 8.658970 7.442160 6.238362 4.361218 3.944712 3.733517 1.798417 0.000000 13.589332 5.077963 3.217220 10.694418 4.993893 11.571208 11.443065 12.962299 12.858021 9.277640 8.676098 8.566908 6.412459 7.306175 7.168832 4.302244 2.787613 2.172641 1.105717 11.217049 11.750792 11.596643 11.006883 13.687104 12.972177 12.868946 13.517182 9.402515 9.215052 7.061569 6.816674 4.598728 2.976020 2.649036 1.775319 1.808566 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3141036 0.1194767 0.1110770</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= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11325 NPrTT= 57744 LenC2= 9259 LenP2D= 29538.</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= 226 RedAO= T EigKep= 4.40D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37.</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">-877.916755961409</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.797090548595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.119665412814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.152415987609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.355325439014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.255667337187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103251349578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.300986248486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045318911299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.304698602895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003712354409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.305434908176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000736305281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.305520027379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085119203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.305527335265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007307886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.305581257293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053922027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.305580574046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000683247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.305581659143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001085098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.305581688288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.305581713946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.305581717587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.305581717674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.305581717665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-878.305581718</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.752573606527e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.762152997704e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.652618958875e+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=335022718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174564 IEndB=      174564 NGot=   939524096 MDV=   610349807</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349807 LenY=   610298290</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=  25651 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">5.07203754e-01 -1.68714709e+00 1.10306428e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030745606 -0.005683782 0.010262851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012805753 0.045796132 -0.006301065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011585742 0.013467232 -0.032561399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002794292 0.011086187 -0.015109360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016780574 -0.001767801 0.002030043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001739055 0.001197009 -0.006925445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003080025 0.003994533 0.004000292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004936094 0.012776401 0.009840070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003686892 -0.011750284 -0.007840961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000841139 -0.003850078 0.000522937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001713561 0.001187032 0.002523601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000500857 -0.008754531 -0.000654797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007320571 0.007819327 -0.000530860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017914141 0.021169606 -0.003733436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003377798 -0.008033048 -0.000378402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008228182 -0.043068071 0.004484749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006036981 -0.004276873 0.007214624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009457351 -0.004809924 0.009908966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002336015 0.001428254 -0.002231665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006636220 0.001964058 -0.000618377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004773469 -0.002317986 0.011560139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006234040 -0.011267685 0.005793947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006433209 -0.001303935 -0.002176472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005586775 0.000721081 0.004257269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005715407 0.005707174 -0.008041605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005674674 0.005049202 -0.008566363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005344640 -0.003995768 0.001091035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003239353 0.003779078 -0.001872302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005095569 -0.002857063 0.000182278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011478600 -0.000444135 0.000227169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003696143 -0.006249626 0.001656740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003991805 -0.002527665 0.000605331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003737456 -0.008138769 0.005224472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004909497 0.000838359 0.006817071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004995995 0.000052715 0.008384902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002231141 0.000879724 -0.004108012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003320640 -0.007816079 0.005062034</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045796132</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009877876</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">-878.337353636180</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.337374760964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021124783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.337373577054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001183909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.337375036833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001459779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.337375052637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.337375062475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.337375063160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.337375063194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.337375063235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-878.337375063</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.741076686040e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.744204326354e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.644299518083e+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=335022718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174564 IEndB=      174564 NGot=   939524096 MDV=   610349807</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349807 LenY=   610298290</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=  25651 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="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="226">-18.785728 -18.763758 -18.734939 -14.031112 -14.015704 -10.021306 -10.006594 -9.945387 -9.944815 -9.940095 -9.939788 -9.933084 -9.932923 -9.930299 -9.920161 -9.903826 -9.899680 -9.896903 -9.893954 -0.980877 -0.946370 -0.938832 -0.860542 -0.854532 -0.762680 -0.728781 -0.709162 -0.690212 -0.672497 -0.667736 -0.625347 -0.599845 -0.569136 -0.550733 -0.525796 -0.510858 -0.502643 -0.485155 -0.474933 -0.447283 -0.437871 -0.428274 -0.426061 -0.424402 -0.417762 -0.403065 -0.398210 -0.391032 -0.383459 -0.377813 -0.374999 -0.371681 -0.362382 -0.353594 -0.351649 -0.348510 -0.334231 -0.331676 -0.328892 -0.321597 -0.314959 -0.294897 -0.272404 -0.263567 -0.233548 -0.222215 -0.219920 -0.205252 -0.203707 -0.157399 -0.091257 -0.042405 -0.032751 0.008068 0.048412 0.069418 0.083160 0.085881 0.091537 0.097094 0.099178 0.105941 0.110652 0.113642 0.117019 0.127467 0.129064 0.135556 0.140426 0.144246 0.147868 0.160578 0.161552 0.172547 0.173767 0.178100 0.180141 0.182678 0.193814 0.196833 0.201760 0.205281 0.215627 0.220896 0.227850 0.237326 0.245720 0.251628 0.256262 0.267107 0.273945 0.283636 0.292661 0.293043 0.301931 0.305020 0.309821 0.311572 0.320002 0.326621 0.333249 0.341978 0.347915 0.351638 0.358142 0.364830 0.371825 0.374901 0.375947 0.384381 0.392065 0.399078 0.406124 0.415970 0.421643 0.428799 0.434546 0.449064 0.451526 0.457295 0.464238 0.468201 0.477441 0.494315 0.507617 0.511821 0.525518 0.541863 0.567011 0.594713 0.602806 0.618306 0.627716 0.644261 0.647322 0.661897 0.680128 0.719335 0.726101 0.728076 0.742692 0.766280 0.797676 0.806412 0.832576 0.838741 0.871830 0.873756 0.886558 0.891206 0.915850 0.923657 0.935555 0.944322 0.949303 0.961999 0.966598 0.987040 0.994967 1.019650 1.021161 1.037321 1.043532 1.050523 1.068604 1.083014 1.094644 1.107234 1.111564 1.128045 1.136552 1.153321 1.186806 1.198563 1.211514 1.253727 1.279496 1.319287 1.323899 1.388166 1.412646 1.478267 1.494478 1.566754 1.619424 1.697441 1.707257 22.305083 22.374316 22.464877 22.481571 22.537983 22.580272 22.584606 22.594147 22.605010 22.621044 22.639877 22.648904 22.734441 22.788107 31.514580 31.574594 41.494076 41.517885 41.560638</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6099.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T13:58:42.000+02:00</scalar>
               </property>
               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
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                               delimiter="|"
                               dictRef="x:label"
                               size="226">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  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|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
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                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.03653915e+00 -5.70749250e-01 -2.24897026e-01</array>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.289E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.7193413,-6.996038,-4.7233034,-4.4573617,1.148538,-0.2177434</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H18N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0365391 -0.5707492 -0.224897</array>
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               </module>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001407 0.000046458 0.000007749</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000010542 0.000006916 0.000016701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000010224 -0.000001023 0.000001222</array>
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                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.1613999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18N2O3/c1-11(17)10-14(18)15-12-2-4-13(5-3-12)16-6-8-19-9-7-16/h2-5,15H,6-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,15,11,12,6,7,8,9,17,18,13,10,16,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37OO1O1NNCCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s4;s10;s10;s5;s11s13;s12s13;s2s5;s16;s3s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s15;s5;s17;s17;s19;s19;s19;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078171</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H18N2O3)]</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="-6.15539"
                        y3="0.05753"
                        z3="-0.23108"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.08202"
                        y3="1.79858"
                        z3="1.23612"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.50894"
                        y3="-1.89501"
                        z3="-0.44249"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.25393"
                        y3="0.07889"
                        z3="-0.1513"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.42429"
                        y3="-0.31658"
                        z3="0.42518"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.06067"
                        y3="0.76926"
                        z3="0.88707"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.9838"
                        y3="-1.0373"
                        z3="-0.78676"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.41867"
                        y3="1.20766"
                        z3="0.3173"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.3543"
                        y3="-0.55746"
                        z3="-1.29932"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.84644"
                        y3="-0.02467"
                        z3="0.02183"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.08725"
                        y3="1.07433"
                        z3="0.52365"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.12638"
                        y3="-1.20401"
                        z3="-0.33365"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.01175"
                        y3="-0.16857"
                        z3="0.30489"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.30923"
                        y3="1.01171"
                        z3="0.66959"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.27329"
                        y3="-1.26734"
                        z3="-0.20138"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.3437"
                        y3="0.61362"
                        z3="0.86036"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.80927"
                        y3="0.1087"
                        z3="0.93293"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.27515"
                        y3="-0.96327"
                        z3="-0.05231"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.70934"
                        y3="-0.8703"
                        z3="-0.5358"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.52295"
                        y3="1.65589"
                        z3="1.25864"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.23301"
                        y3="0.08959"
                        z3="1.75351"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.12798"
                        y3="-1.88727"
                        z3="-0.07841"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.40594"
                        y3="-1.40666"
                        z3="-1.65285"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.06248"
                        y3="1.62109"
                        z3="1.11082"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.26729"
                        y3="1.96901"
                        z3="-0.47859"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.20465"
                        y3="0.17629"
                        z3="-2.12121"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.95156"
                        y3="-1.40806"
                        z3="-1.66715"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.5868"
                        y3="2.01362"
                        z3="0.78144"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.65269"
                        y3="-2.09069"
                        z3="-0.69733"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.86793"
                        y3="1.86991"
                        z3="1.04806"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.79622"
                        y3="-2.19018"
                        z3="-0.48304"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.83553"
                        y3="-1.21208"
                        z3="0.10697"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.9527"
                        y3="-0.30758"
                        z3="1.95381"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.45495"
                        y3="1.00042"
                        z3="0.87456"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.81536"
                        y3="0.00371"
                        z3="-1.20799"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.99212"
                        y3="-1.7817"
                        z3="-1.08403"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.40171"
                        y3="-0.70522"
                        z3="0.31036"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C 14 H 18 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.1613999999999</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/C14H18N2O3/c1-11(17)10-14(18)15-12-2-4-13(5-3-12)16-6-8-19-9-7-16/h2-5,15H,6-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,15,11,12,6,7,8,9,17,18,13,10,16,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37OO1O1NNCCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s4;s10;s10;s5;s11s13;s12s13;s2s5;s16;s3s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s15;s5;s17;s17;s19;s19;s19;/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-851.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=000078171-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000078171</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000200 0.000051 0.100503 0.028359</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">-1.040381e-05</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">1347.4597269005</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="-6.155393"
                                 y3="0.057534"
                                 z3="-0.231083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.082023"
                                 y3="1.798578"
                                 z3="1.236119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.508939"
                                 y3="-1.895008"
                                 z3="-0.442493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.253929"
                                 y3="0.078893"
                                 z3="-0.151296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.424285"
                                 y3="-0.316579"
                                 z3="0.425177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.060673"
                                 y3="0.769259"
                                 z3="0.887067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.983799"
                                 y3="-1.037301"
                                 z3="-0.786764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.418668"
                                 y3="1.207662"
                                 z3="0.317297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.354303"
                                 y3="-0.557455"
                                 z3="-1.299318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.846438"
                                 y3="-0.024665"
                                 z3="0.021833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.087248"
                                 y3="1.074333"
                                 z3="0.523645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.126385"
                                 y3="-1.204014"
                                 z3="-0.333645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.011747"
                                 y3="-0.168569"
                                 z3="0.304888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.309225"
                                 y3="1.011707"
                                 z3="0.669588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.273294"
                                 y3="-1.267338"
                                 z3="-0.201381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.343696"
                                 y3="0.613624"
                                 z3="0.860357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.809271"
                                 y3="0.108696"
                                 z3="0.932933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.27515"
                                 y3="-0.963271"
                                 z3="-0.052305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.709338"
                                 y3="-0.870299"
                                 z3="-0.535798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.522948"
                                 y3="1.655893"
                                 z3="1.258642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.233011"
                                 y3="0.089594"
                                 z3="1.753512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.127982"
                                 y3="-1.887267"
                                 z3="-0.078407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.405939"
                                 y3="-1.406664"
                                 z3="-1.652851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.06248"
                                 y3="1.621093"
                                 z3="1.11082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.267286"
                                 y3="1.969013"
                                 z3="-0.478587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.204647"
                                 y3="0.176288"
                                 z3="-2.121211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.951556"
                                 y3="-1.40806"
                                 z3="-1.667151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.586802"
                                 y3="2.013617"
                                 z3="0.781442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.652694"
                                 y3="-2.090688"
                                 z3="-0.697334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.867928"
                                 y3="1.869909"
                                 z3="1.048062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.796223"
                                 y3="-2.19018"
                                 z3="-0.483039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.835525"
                                 y3="-1.212075"
                                 z3="0.106973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.952698"
                                 y3="-0.30758"
                                 z3="1.95381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.454948"
                                 y3="1.000419"
                                 z3="0.874558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.815365"
                                 y3="0.003714"
                                 z3="-1.207987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.992117"
                                 y3="-1.781698"
                                 z3="-1.084034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.401708"
                                 y3="-0.705217"
                                 z3="0.31036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.1613999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18N2O3/c1-11(17)10-14(18)15-12-2-4-13(5-3-12)16-6-8-19-9-7-16/h2-5,15H,6-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,15,11,12,6,7,8,9,17,18,13,10,16,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37OO1O1NNCCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s4;s10;s10;s5;s11s13;s12s13;s2s5;s16;s3s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s15;s5;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 9.513873 0.000000 10.843666 4.300745 0.000000 2.902639 6.710181 8.015186 0.000000 8.612869 2.358842 2.755008 5.721087 0.000000 2.478843 7.224918 9.072172 1.485139 6.591439 0.000000 2.494647 7.877824 8.542879 1.477301 6.561386 2.463997 0.000000 1.471828 8.570599 10.428865 2.485919 7.990423 1.536550 2.884035 0.000000 1.470062 9.118713 9.990332 2.476785 7.971094 2.865995 1.539885 2.394415 0.000000 4.317154 5.393369 6.641129 1.421875 4.299648 2.506348 2.499515 3.790350 3.786083 0.000000 5.223944 4.291267 6.408410 2.478095 3.778253 3.011047 3.816566 4.338382 4.918708 1.426878 0.000000 5.185841 5.402816 5.678574 2.491093 3.737728 3.740854 2.897917 4.966246 4.384730 1.426781 2.434614 0.000000 7.190708 3.003814 3.971086 4.297131 1.425356 5.191137 5.186702 6.576048 6.576572 2.875769 2.449171 2.459975 0.000000 6.596434 2.937436 5.227171 3.773600 2.509494 4.382019 4.974882 5.742061 6.197936 2.478011 1.405474 2.824336 1.421124 0.000000 6.563854 4.399455 4.288682 3.775732 2.433779 4.910776 4.303305 6.228409 5.777478 2.467250 2.803598 1.407340 1.417362 2.440066 0.000000 9.577743 1.270349 3.057523 6.696121 1.378396 7.406053 7.689652 8.799251 9.038297 5.296039 4.467538 4.971023 2.521578 3.066411 3.754021 0.000000 11.026396 2.435366 2.448842 8.135824 2.475244 8.894625 9.032649 10.305216 10.427125 6.719103 5.989066 6.209625 3.859081 4.597303 4.873933 1.551815 0.000000 11.477426 3.754684 1.267856 8.593084 2.962032 9.541576 9.288329 10.918210 10.710042 7.183557 6.705495 6.412235 4.351522 5.392780 5.013307 2.655196 1.528676 0.000000 12.901745 4.839422 2.429092 10.015762 4.426258 10.986621 10.697385 12.334270 12.091827 8.615530 8.104984 7.845431 5.801872 6.779111 6.456945 3.934313 2.593426 1.516346 0.000000 3.421082 6.606550 8.945053 2.132422 6.320988 1.101515 3.413116 2.163515 3.846548 2.676688 2.609802 4.056841 4.980137 3.930332 5.008832 6.956706 8.480907 9.272817 10.691180 0.000000 2.763186 7.529810 9.229451 2.141731 6.800665 1.114617 2.790161 2.172227 3.315982 2.950847 3.518254 3.959895 5.447260 4.759947 5.096043 7.647145 9.079459 9.735226 11.220398 1.789519 0.000000 2.813531 8.203512 8.644595 2.152920 6.756690 2.827331 1.115796 3.376542 2.182404 2.946995 4.287144 3.088942 5.433015 5.352789 4.446422 7.934841 9.213098 9.448457 10.894537 3.835068 2.697209 0.000000 3.424149 7.791879 8.021767 2.117700 6.284743 3.408005 1.104743 3.842819 2.154591 2.673300 4.033461 2.641541 4.988143 5.004466 3.957642 7.480331 8.744842 8.838532 10.190894 4.227261 3.811318 1.797554 0.000000 2.062536 9.147083 11.248584 3.443730 8.732117 2.186988 3.871537 1.102315 3.325109 4.655043 5.039509 5.867942 7.341465 6.415969 7.085685 9.463291 10.977885 11.686473 13.116315 2.544069 2.470931 4.179131 4.884916 0.000000 2.122203 8.525270 10.512209 2.780877 8.074713 2.181819 3.283327 1.111757 2.657859 3.990911 4.390631 5.218828 6.679023 5.773406 6.422526 8.819232 10.343605 10.950934 12.308716 2.481678 3.095837 4.040922 4.029728 1.810966 0.000000 2.119105 9.086935 10.072840 2.774050 8.057767 3.272618 2.178076 2.656287 1.111883 3.988808 4.975412 4.661850 6.681949 6.236126 5.981441 9.063949 10.469523 10.742677 12.064490 4.054719 3.995631 3.096856 2.441403 3.642714 2.432283 0.000000 2.061991 10.015840 10.543190 3.433080 8.701947 3.852296 2.187375 3.326260 1.102516 4.649564 5.884161 5.010204 7.342538 7.107250 6.396643 9.842622 11.173915 11.350969 12.722711 4.883258 4.110633 2.465597 2.545658 4.111593 3.644932 1.809476 0.000000 5.071833 4.695839 7.343938 2.718910 4.652479 2.771213 4.184849 3.943119 5.013386 2.190664 1.094654 3.436357 3.426587 2.147383 3.897507 5.126014 6.675434 7.526180 8.881331 2.025919 3.413093 4.734325 4.575299 4.504915 3.890453 4.988985 6.062554 0.000000 5.010643 6.425121 6.170005 2.751217 4.585766 4.060540 2.559623 5.107950 4.051555 2.196176 3.439168 1.093372 3.434856 3.916945 2.152511 5.890978 7.017981 7.048557 8.452161 4.621749 4.173525 2.559590 2.110633 6.040940 5.440064 4.447806 4.459455 4.363077 0.000000 7.365321 2.223212 5.445486 4.651441 2.755170 5.052569 5.946235 6.363480 7.079438 3.465594 2.175010 3.916044 2.174485 1.091743 3.428851 2.782609 4.318485 5.353627 6.643751 4.401129 5.448556 6.351726 6.024683 6.935157 6.323079 7.056119 8.038832 2.473345 5.008620 0.000000 7.310312 4.908215 3.724652 4.654297 2.643071 5.850206 4.926458 7.128165 6.415690 3.453695 3.901015 2.165932 2.180411 3.437702 1.097462 4.019409 4.836772 4.663864 6.058861 6.039948 5.957577 4.950079 4.431763 8.006747 7.352894 6.655390 6.895386 4.994960 2.460288 4.339785 0.000000 9.086407 3.224866 1.889080 6.230149 1.035512 7.217463 6.879861 8.604131 8.335434 4.830939 4.559542 3.986344 2.110507 3.412321 2.581310 2.039363 2.514422 2.457446 3.941623 7.069778 7.373577 6.998620 6.487736 9.391967 8.724549 8.457938 8.966533 5.515159 4.643596 3.775674 2.337425 0.000000 11.326816 2.906958 2.908456 8.481130 2.954602 9.139933 9.375725 10.608457 10.811085 7.073954 6.358931 6.556775 4.274267 4.995156 5.240497 2.152474 1.111776 2.135042 3.098481 8.727832 9.196473 9.438436 9.169667 11.214480 10.749302 10.954980 11.542321 7.037575 7.337523 4.716692 5.172881 2.951498 0.000000 11.700918 2.529537 3.318592 8.817376 3.334868 9.518437 9.798073 10.889858 11.135197 7.422141 6.552017 7.045085 4.629589 5.149816 5.757595 2.146438 1.102486 2.178871 2.657477 9.009982 9.770297 10.053826 9.523506 11.536559 10.850598 11.103188 11.931864 7.114878 7.908499 4.671923 5.807470 3.513644 1.768587 0.000000 13.007606 4.809681 3.083947 10.124867 4.695891 11.102410 10.857398 12.387395 12.182942 8.748720 8.160641 8.080500 6.000038 6.846254 6.739994 4.086872 2.935809 2.154744 1.107691 10.756146 11.438726 11.162822 10.327736 13.184524 12.263151 12.055889 12.852946 8.865323 8.738153 6.629061 6.447386 4.364217 3.682851 2.679767 0.000000 13.302906 5.787082 2.567214 10.455298 5.028855 11.513331 11.005146 12.842414 12.408836 9.079106 8.718812 8.173547 6.347922 7.452473 6.796045 4.777991 3.522295 2.163854 1.100534 11.308039 11.728465 11.165977 10.420354 13.668170 12.834616 12.396390 12.962187 9.564636 8.658970 7.442161 6.238362 4.361218 3.944712 3.733517 1.798416 0.000000 13.589332 5.077962 3.217220 10.694417 4.993892 11.571208 11.443065 12.962299 12.858021 9.277640 8.676097 8.566908 6.412458 7.306175 7.168831 4.302244 2.787612 2.172640 1.105718 11.217049 11.750791 11.596643 11.006882 13.687104 12.972176 12.868946 13.517182 9.402515 9.215051 7.061569 6.816673 4.598728 2.976020 2.649035 1.775319 1.808566 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H18N2O3</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="6.119061"
                                 y3="-0.201377"
                                 z3="-0.046505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.061513"
                                 y3="2.279678"
                                 z3="0.227717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.618528"
                                 y3="-1.70832"
                                 z3="-0.182136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.22259"
                                 y3="-0.06921"
                                 z3="0.088775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.488469"
                                 y3="0.038221"
                                 z3="-0.232311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.020941"
                                 y3="1.043303"
                                 z3="-0.486194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.91579"
                                 y3="-1.370549"
                                 z3="-0.002931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.424688"
                                 y3="1.083263"
                                 z3="0.137411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.331853"
                                 y3="-1.265599"
                                 z3="0.592883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.80534"
                                 y3="-0.031406"
                                 z3="-0.019402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.087717"
                                 y3="1.185843"
                                 z3="0.178849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.036596"
                                 y3="-1.2034"
                                 z3="-0.286179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.065989"
                                 y3="0.065854"
                                 z3="-0.146138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.315079"
                                 y3="1.243914"
                                 z3="0.114446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.368845"
                                 y3="-1.153026"
                                 z3="-0.339109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.372457"
                                 y3="1.080875"
                                 z3="-0.055072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.865714"
                                 y3="0.725893"
                                 z3="-0.283771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.347666"
                                 y3="-0.691796"
                                 z3="0.02401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.752151"
                                 y3="-0.830983"
                                 z3="0.578404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.518004"
                                 y3="2.006008"
                                 z3="-0.302922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.117386"
                                 y3="0.91589"
                                 z3="-1.589297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.98148"
                                 y3="-1.725148"
                                 z3="-1.058841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.356225"
                                 y3="-2.125218"
                                 z3="0.578291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.055642"
                                 y3="1.835672"
                                 z3="-0.363464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.350655"
                                 y3="1.316696"
                                 z3="1.221861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.259126"
                                 y3="-1.069352"
                                 z3="1.684892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.89602"
                                 y3="-2.197171"
                                 z3="0.421328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.627331"
                                 y3="2.107808"
                                 z3="0.417732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.527803"
                                 y3="-2.161714"
                                 z3="-0.47542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.840829"
                                 y3="2.186578"
                                 z3="0.278379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.929825"
                                 y3="-2.072955"
                                 z3="-0.547571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.93493"
                                 y3="-0.880414"
                                 z3="-0.402804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.076216"
                                 y3="0.911478"
                                 z3="-1.359547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.457441"
                                 y3="1.469818"
                                 z3="0.274719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.780002"
                                 y3="-0.437883"
                                 z3="1.613621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.061405"
                                 y3="-1.887141"
                                 z3="0.586604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.47019"
                                 y3="-0.228986"
                                 z3="-0.00865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.1613999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18N2O3/c1-11(17)10-14(18)15-12-2-4-13(5-3-12)16-6-8-19-9-7-16/h2-5,15H,6-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,15,11,12,6,7,8,9,17,18,13,10,16,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:37OO1O1NNCCCCC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s4;s10;s10;s5;s11s13;s12s13;s2s5;s16;s3s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s14;s15;s5;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3141034 0.1194767 0.1110769</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= 11325 NPrTT= 57744 LenC2= 9259 LenP2D= 29538.</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= 226 RedAO= T EigKep= 4.40D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 212 213 213 213 213 MxSgAt= 37 MxSgA2= 37.</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">-877.982348926469</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.710178810729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.272170115740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.009487492251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.299308681522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.265028112757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255540620506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.310728436759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045700324002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.335548341730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024819904971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.336980885517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001432543788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.337181416321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000200530804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.337224002155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042585833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.337227988730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003986576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.337300404992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072416262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.337299208676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001196317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.337300883657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001674981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.337300894673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.337300945793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.337300951510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.337300951792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.337300951789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-878.337300951762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-878.337300952</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.741079745377e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.744204486257e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.644299483867e+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=335023094.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174940 IEndB=      174940 NGot=   939524096 MDV=   610349431</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349431 LenY=   610297914</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=  25651 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523496 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=334859172.</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= 25651 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 6.01D+02 1.89D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.76D+02 2.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 6.08D-01 6.11D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 4.97D-04 1.80D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 6.38D-08 1.62D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 5.57D-12 2.86D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 9.69D-16 2.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 525 with 114 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 193.35 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">307.341 -9.930 171.030 -1.979 5.723 101.693</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">465.540 -39.004 371.348 -3.762 30.310 168.526</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">PT2450.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T14:09:07.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.78573 -18.76374 -18.73494 -14.03111 -14.01570 -10.02131 -10.00660 -9.94538 -9.94480 -9.94010 -9.93979 -9.93307 -9.93292 -9.93030 -9.92016 -9.90383 -9.89968 -9.89691 -9.89396 -0.98088 -0.94637 -0.93882 -0.86054 -0.85453 -0.76268 -0.72878 -0.70916 -0.69021 -0.67250 -0.66774 -0.62535 -0.59984 -0.56914 -0.55073 -0.52579 -0.51086 -0.50264 -0.48515 -0.47493 -0.44729 -0.43787 -0.42827 -0.42605 -0.42440 -0.41776 -0.40306 -0.39821 -0.39103 -0.38346 -0.37781 -0.37500 -0.37168 -0.36238 -0.35360 -0.35165 -0.34851 -0.33423 -0.33168 -0.32889 -0.32160 -0.31496 -0.29490 -0.27240 -0.26356 -0.23355 -0.22222 -0.21992 -0.20525 -0.20371 -0.15740</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.09126 -0.04241 -0.03276 0.00806 0.04843 0.06941 0.08317 0.08589 0.09153 0.09709 0.09918 0.10595 0.11065 0.11363 0.11702 0.12747 0.12908 0.13556 0.14044 0.14424 0.14787 0.16058 0.16155 0.17255 0.17376 0.17810 0.18013 0.18267 0.19381 0.19684 0.20176 0.20527 0.21562 0.22090 0.22784 0.23731 0.24572 0.25163 0.25625 0.26708 0.27388 0.28365 0.29265 0.29303 0.30192 0.30500 0.30976 0.31158 0.31997 0.32661 0.33323 0.34197 0.34793 0.35170 0.35814 0.36482 0.37183 0.37489 0.37594 0.38439 0.39209 0.39907 0.40614 0.41597 0.42168 0.42876 0.43456 0.44909 0.45154 0.45733 0.46423 0.46819 0.47745 0.49433 0.50761 0.51185 0.52552 0.54188 0.56701 0.59473 0.60279 0.61831 0.62772 0.64427 0.64735 0.66191 0.68018 0.71933 0.72611 0.72808 0.74270 0.76629 0.79769 0.80642 0.83261 0.83879 0.87184 0.87375 0.88657 0.89122 0.91586 0.92363 0.93552 0.94432 0.94931 0.96200 0.96659 0.98704 0.99494 1.01965 1.02116 1.03733 1.04353 1.05054 1.06861 1.08300 1.09465 1.10723 1.11156 1.12798 1.13655 1.15335 1.18682 1.19855 1.21151 1.25370 1.27947 1.31926 1.32386 1.38816 1.41263 1.47829 1.49447 1.56678 1.61941 1.69744 1.70726 22.30508 22.37431 22.46487 22.48158 22.53799 22.58027 22.58460 22.59414 22.60502 22.62104 22.63987 22.64891 22.73443 22.78810 31.51458 31.57460 41.49407 41.51790 41.56064</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.244320 -0.266021 -0.252121 -0.191735 -0.453258 -0.359818 -0.371130 -0.308896 -0.324732 0.486246 -0.384171 -0.354382 0.489826 -0.368010 -0.486868 0.172795 -0.623396 0.281687 -0.766781 0.213019 0.220272 0.212189 0.220874 0.217530 0.194201 0.193266 0.219435 0.218726 0.234962 0.302870 0.229381 0.359247 0.269556 0.263345 0.250732 0.260932 0.244548</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.244320 -0.266021 -0.252121 -0.191735 -0.094011 0.073473 0.061933 0.102834 0.087969 0.486246 -0.165445 -0.119420 0.489826 -0.065139 -0.257487 0.172795 -0.090496 0.281687 -0.010570</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.05613135e+00 -5.77804486e-01 -3.89042766e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.07340877e+02 -9.93009407e+00 1.71029801e+02 -1.97908131e+00 5.72299054e+00 1.01693341e+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">-8.2539 -7.4092 -0.0006 -0.0003 0.0005 1.8570 17.8378 34.1022 43.7302</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                  <table id="l716.forcematrix"/>
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               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">262.13174</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.00117 -5.8E-4 -0.00117 0.99998 -0.00589 5.7E-4 0.00589 0.99998</matrix>
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                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.319367</scalar>
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                             dictRef="cc:zpe.thermalcorrenthalpy"
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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">0.252454</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-878.036181</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-878.017934</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-878.016989</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-878.084847</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">69.240</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">142.819</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.591</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.177</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">198.629</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">63.278</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">66.051</scalar>
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                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.720</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.195</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.870</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.954</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.604</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.929</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.908</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.736</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.390</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.639</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.835</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.104</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.805</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.666</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.754</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.669</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.743</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.656</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.578</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.746</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.522</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.801</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.698336</scalar>
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                  </module>
               </property>
               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000078171</scalar>
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               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0615</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.3596 -115.0847 -113.4334</array>
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