<?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-KIMIK2109</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000116925</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Aug-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="2.9297"
                        y3="-1.9833"
                        z3="0.7286"/>
                  <atom elementType="O" id="a2" x3="0.2972" y3="3.6950" z3="0.4654"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.7444"
                        y3="-1.7719"
                        z3="-1.2505"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.3606"
                        y3="0.2126"
                        z3="-0.1798"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.6412"
                        y3="-0.3038"
                        z3="0.4248"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.7724"
                        y3="0.0685"
                        z3="-0.5057"/>
                  <atom elementType="C" id="a7" x3="1.0064" y3="1.4057" z3="0.5860"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.4553"
                        y3="-0.7652"
                        z3="-0.6049"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.5178"
                        y3="-0.6986"
                        z3="0.5710"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.6677"
                        y3="2.5722"
                        z3="-0.3240"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.9634"
                        y3="-0.6056"
                        z3="-0.2483"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.8057"
                        y3="0.0828"
                        z3="-1.1002"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.4329"
                        y3="-1.1462"
                        z3="0.9334"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.1322"
                        y3="0.2057"
                        z3="-0.7193"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.7760"
                        y3="-0.9681"
                        z3="1.2234"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.2177"
                        y3="1.0574"
                        z3="-0.6583"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.8513"
                        y3="-0.4762"
                        z3="-1.4539"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.8324"
                        y3="1.6688"
                        z3="1.2577"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.1551"
                        y3="1.1970"
                        z3="1.2415"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.4651"
                        y3="-0.1851"
                        z3="1.5357"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.5717"
                        y3="-0.8249"
                        z3="0.3051"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.1599"
                        y3="2.3397"
                        z3="-0.9977"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.5315"
                        y3="2.8520"
                        z3="-0.9360"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.4584"
                        y3="0.5076"
                        z3="-2.0353"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.7870"
                        y3="-1.6889"
                        z3="1.6145"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.0040"
                        y3="-2.4464"
                        z3="-0.1233"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.0952"
                        y3="4.4215"
                        z3="-0.1487"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.8434"
                        y3="0.7332"
                        z3="-1.3462"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.2048"
                        y3="-1.3684"
                        z3="2.1362"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.11859999999996</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/C10H14N2O3/c13-7-5-12(6-8-14)10(15)9-1-3-11-4-2-9/h1-4,13-14H,5-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,6,7,9,10,11,8,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,15.1/rA:29OOO1NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4;s1s6;s2s7;s8;s11;s11;s5s12;s5s13;s6;s6;s7;s7;s9;s9;s10;s10;s12;s13;s1;s2;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13686.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=000116925.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000116925</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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 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="29">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">9 26 10 27 8 6 7 8 14 15 9 16 17 10 18 19 11 20 21 22 23 12 13 14 24 15 25 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4217 0.9725 1.4217 0.9725 1.2304 1.4561 1.4613 1.3987 1.3519 1.3519 1.5177 1.0952 1.0964 1.5177 1.0967 1.0945 1.4715 1.0941 1.0942 1.0922 1.095 1.3817 1.3817 1.3856 1.0842 1.3855 1.0843 1.0849 1.085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">9 10 6 6 7 14 4 4 4 9 9 16 4 4 4 10 10 18 3 3 4 1 1 1 6 6 20 2 2 2 7 7 22 8 8 12 11 11 14 11 11 15 5 5 12 5 5 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">26 27 7 8 8 15 9 16 17 16 17 17 10 18 19 18 19 19 4 11 11 6 20 21 20 21 21 7 22 23 22 23 23 12 13 13 14 24 24 15 25 25 12 28 28 13 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">107.5543 107.0681 115.6652 119.3638 124.971 116.3693 111.5581 109.6364 108.2111 110.8261 109.0931 107.3875 111.5552 109.5295 110.2856 110.5442 109.3941 105.3522 125.407 116.2595 118.3294 109.4036 107.8449 108.7266 111.3858 111.0379 108.3498 109.4049 108.2498 108.3079 112.0448 110.8216 107.9029 119.4955 119.5002 121.0043 117.2788 122.1207 120.5987 117.2648 122.0501 120.6851 124.0335 115.1784 120.788 124.0493 115.1708 120.78</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">26 26 26 27 27 27 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 15 15 14 14 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 3 3 4 4 8 8 13 13 8 8 12 12 11 11 24 24 11 11 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">9 9 9 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 14 14 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">6 20 21 7 22 23 9 16 17 9 16 17 10 18 19 10 18 19 3 11 3 11 12 28 13 29 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 12 13 12 13 14 24 14 24 15 25 15 25 5 28 5 28 5 29 5 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">60.4539 -178.245 -60.9644 179.5483 -58.0965 58.6503 90.0543 -33.0965 -149.9302 -89.9989 146.8502 30.0166 89.9395 -32.7757 -148.2809 -90.0038 147.2809 31.7757 0.0053 179.2341 179.9467 -0.8245 -0.0038 179.8969 -0.0087 179.9774 58.4849 -60.649 178.4962 -179.0443 61.8217 -59.0331 -61.0098 179.8562 59.0014 178.489 58.4328 -62.1525 -59.3784 -179.4346 59.9801 56.1953 -63.8608 175.5539 -90.7 89.3108 90.0009 -89.9883 -179.9933 0.4958 -0.0042 -179.5151 179.9821 0.0272 -0.007 -179.9618 0.01 -179.8853 179.5288 -0.3666 0.014 -179.9714 179.9695 -0.0159</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">151</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7021 NPrTT= 35868 LenC2= 6526 LenP2D= 22024.</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= 178 RedAO= T EigKep= 1.47D-03 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 27 out of a maximum of 151</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="81">0.00144 0.00249 0.00270 0.00704 0.00919 0.01258 0.01464 0.01728 0.02039 0.02285 0.02300 0.02320 0.02326 0.02335 0.02364 0.02426 0.03327 0.04457 0.04973 0.05113 0.05609 0.05728 0.05748 0.06046 0.06339 0.06443 0.09288 0.09944 0.11000 0.11763 0.12675 0.13226 0.13396 0.14905 0.15654 0.15773 0.16001 0.16030 0.16549 0.19629 0.21277 0.21871 0.22333 0.22478 0.22957 0.23257 0.23642 0.24209 0.25430 0.27001 0.29675 0.32001 0.32500 0.34100 0.34158 0.34293 0.34355 0.34421 0.34524 0.34663 0.35074 0.35395 0.35458 0.35472 0.35569 0.36235 0.36980 0.39299 0.42935 0.43871 0.44030 0.46502 0.48155 0.48854 0.52365 0.52956 0.53433 0.53722 0.54218 0.73277 0.86753</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.30717900D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00084971 0.00000050</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000041 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="141">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="141">2.74733 1.89824 2.77213 1.86945 2.42404 2.82511 2.79847 2.61628 2.58092 2.58554 2.93810 2.08598 2.08940 2.90999 2.09214 2.07952 2.85114 2.10528 2.08767 2.09776 2.09898 2.67794 2.67909 2.67096 2.06736 2.66725 2.06676 2.07051 2.06993 1.85607 1.92099 2.02999 2.06007 2.17414 2.03896 2.01308 1.85437 1.90382 1.91679 1.88373 1.88886 1.98127 1.90014 1.92264 1.88429 1.90170 1.87022 2.11597 2.06266 2.10455 1.97096 1.95630 1.84253 1.90354 1.90198 1.88525 1.82489 1.94671 1.94094 1.93034 1.93330 1.88800 2.16768 2.05460 2.05695 2.07679 2.11895 2.08698 2.07890 2.09217 2.11200 2.15815 2.02028 2.10475 2.15617 2.01983 2.10716 -0.77162 1.38681 -2.84805 3.11872 -1.07777 1.03150 1.76739 -0.36066 -2.39317 -1.17575 2.97938 0.94687 1.29968 -0.79954 -2.84557 -2.05485 2.12912 0.08308 0.08914 -3.05412 -2.83615 0.30378 -0.01798 3.12100 0.00152 -3.13225 1.60196 -0.58531 -2.63961 -2.58707 1.50885 -0.54545 -0.53146 -2.71873 1.51015 -3.09218 1.09333 -0.99983 -0.98401 -3.08168 1.10834 1.04154 -1.05613 3.13388 -2.34025 0.70362 0.80295 -2.43636 3.05951 -0.04923 0.01576 -3.09298 -3.08101 0.04463 -0.03082 3.09483 0.00926 -3.12960 3.11861 -0.02025 0.02309 -3.12670 -3.10237 0.03103</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="141">-0.00009 0.00003 -0.00001 0.00002 0.00005 0.00002 0.00004 0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00006 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="141">0.00000 0.00004 0.00003 -0.00001 0.00008 0.00001 0.00005 -0.00003 0.00000 -0.00001 -0.00008 0.00001 0.00000 -0.00007 -0.00001 0.00000 -0.00007 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00006 -0.00004 0.00001 0.00006 0.00003 -0.00009 -0.00013 0.00010 0.00002 -0.00002 -0.00001 -0.00002 0.00012 -0.00002 -0.00005 -0.00002 -0.00006 0.00008 0.00006 -0.00012 0.00016 0.00002 -0.00013 0.00001 0.00006 0.00001 -0.00008 -0.00003 0.00004 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00150 0.00148 0.00152 0.00076 0.00077 0.00072 -0.00028 -0.00017 -0.00017 -0.00050 -0.00039 -0.00039 -0.00010 -0.00024 -0.00016 0.00015 0.00001 0.00009 0.00021 0.00029 -0.00005 0.00004 -0.00003 -0.00001 0.00002 0.00005 -0.00084 -0.00074 -0.00069 -0.00085 -0.00076 -0.00070 -0.00084 -0.00074 -0.00069 -0.00031 -0.00034 -0.00035 -0.00025 -0.00028 -0.00029 -0.00025 -0.00029 -0.00029 0.00030 0.00043 0.00022 0.00035 0.00014 0.00022 0.00001 0.00009 -0.00014 -0.00012 -0.00002 0.00000 0.00001 -0.00001 -0.00007 -0.00008 0.00000 -0.00002 -0.00002 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="141">-0.00018 0.00005 -0.00003 0.00003 0.00005 0.00002 0.00006 -0.00006 -0.00003 0.00005 -0.00008 0.00002 0.00003 -0.00006 0.00005 -0.00001 0.00017 0.00007 0.00006 0.00004 0.00002 -0.00002 0.00008 0.00006 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00009 0.00012 0.00005 -0.00005 0.00011 -0.00003 0.00004 -0.00007 0.00002 -0.00007 0.00002 -0.00008 -0.00002 0.00006 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00011 0.00009 -0.00005 0.00003 -0.00007 -0.00013 -0.00013 0.00011 0.00009 -0.00005 0.00001 -0.00003 0.00025 -0.00015 -0.00011 0.00007 0.00011 -0.00018 0.00005 -0.00005 0.00000 0.00002 0.00007 -0.00008 0.00001 0.00004 -0.00006 0.00009 0.00028 0.00014 -0.00055 -0.00063 -0.00053 0.00023 0.00028 0.00036 -0.00019 -0.00014 -0.00006 0.00014 0.00010 0.00014 0.00059 0.00056 0.00060 0.00006 -0.00017 -0.00038 -0.00061 -0.00003 0.00029 -0.00014 0.00020 -0.00045 -0.00066 -0.00048 -0.00047 -0.00068 -0.00050 -0.00058 -0.00079 -0.00062 -0.00091 -0.00093 -0.00087 -0.00095 -0.00098 -0.00091 -0.00089 -0.00092 -0.00085 -0.00050 -0.00059 -0.00028 -0.00037 -0.00013 -0.00009 -0.00003 0.00000 -0.00006 -0.00007 -0.00013 -0.00014 0.00012 -0.00022 0.00009 -0.00025 0.00023 -0.00013 0.00024 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="141">-0.00018 0.00009 0.00000 0.00002 0.00013 0.00003 0.00012 -0.00009 -0.00003 0.00003 -0.00016 0.00003 0.00003 -0.00013 0.00003 -0.00001 0.00010 0.00005 0.00008 0.00004 0.00001 -0.00003 0.00008 0.00006 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00007 0.00017 0.00002 -0.00004 0.00016 0.00000 -0.00005 -0.00021 0.00012 -0.00004 0.00000 -0.00009 -0.00004 0.00019 -0.00002 -0.00003 -0.00003 -0.00009 0.00011 0.00017 -0.00004 0.00011 0.00005 -0.00020 -0.00012 -0.00006 0.00012 0.00001 -0.00008 0.00005 -0.00003 0.00027 -0.00017 -0.00009 0.00005 0.00013 -0.00019 0.00005 -0.00007 0.00002 0.00002 0.00005 -0.00006 0.00001 0.00002 -0.00003 0.00159 0.00176 0.00166 0.00022 0.00014 0.00019 -0.00004 0.00011 0.00019 -0.00068 -0.00053 -0.00045 0.00003 -0.00014 -0.00002 0.00074 0.00057 0.00069 0.00027 0.00012 -0.00042 -0.00057 -0.00006 0.00027 -0.00012 0.00024 -0.00128 -0.00140 -0.00117 -0.00132 -0.00144 -0.00121 -0.00142 -0.00154 -0.00130 -0.00121 -0.00128 -0.00121 -0.00120 -0.00126 -0.00120 -0.00115 -0.00121 -0.00115 -0.00019 -0.00016 -0.00005 -0.00002 0.00001 0.00013 -0.00002 0.00010 -0.00020 -0.00019 -0.00015 -0.00014 0.00013 -0.00022 0.00002 -0.00033 0.00023 -0.00015 0.00022 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="141">2.74715 1.89833 2.77212 1.86947 2.42417 2.82514 2.79859 2.61619 2.58089 2.58557 2.93794 2.08600 2.08943 2.90986 2.09218 2.07951 2.85124 2.10533 2.08775 2.09779 2.09899 2.67791 2.67917 2.67102 2.06738 2.66725 2.06677 2.07052 2.06993 1.85610 1.92097 2.02993 2.06024 2.17415 2.03892 2.01324 1.85437 1.90377 1.91658 1.88385 1.88881 1.98128 1.90005 1.92259 1.88448 1.90168 1.87019 2.11595 2.06257 2.10467 1.97114 1.95626 1.84264 1.90359 1.90178 1.88513 1.82483 1.94683 1.94095 1.93026 1.93334 1.88797 2.16795 2.05443 2.05685 2.07685 2.11908 2.08679 2.07895 2.09210 2.11202 2.15817 2.02033 2.10469 2.15618 2.01985 2.10713 -0.77003 1.38858 -2.84639 3.11893 -1.07763 1.03170 1.76734 -0.36055 -2.39298 -1.17644 2.97885 0.94642 1.29972 -0.79968 -2.84559 -2.05411 2.12968 0.08377 0.08940 -3.05400 -2.83658 0.30321 -0.01804 3.12128 0.00140 -3.13200 1.60067 -0.58671 -2.64078 -2.58839 1.50741 -0.54666 -0.53288 -2.72026 1.50885 -3.09339 1.09206 -1.00105 -0.98521 -3.08294 1.10714 1.04039 -1.05734 3.13274 -2.34044 0.70346 0.80290 -2.43638 3.05952 -0.04910 0.01574 -3.09288 -3.08121 0.04444 -0.03097 3.09469 0.00939 -3.12983 3.11863 -0.02058 0.02332 -3.12685 -3.10215 0.03087</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">0.000087 0.000018 0.003359 0.000850</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">-1.477131e-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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">9 26 10 27 8 6 7 8 14 15 9 16 17 10 18 19 11 20 21 22 23 12 13 14 24 15 25 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4538 1.0045 1.4669 0.9893 1.2827 1.495 1.4809 1.3845 1.3658 1.3682 1.5548 1.1039 1.1057 1.5399 1.1071 1.1004 1.5088 1.1141 1.1047 1.1101 1.1107 1.4171 1.4177 1.4134 1.094 1.4115 1.0937 1.0957 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">9 10 6 6 7 14 4 4 4 9 9 16 4 4 4 10 10 18 3 3 4 1 1 1 6 6 20 2 2 2 7 7 22 8 8 12 11 11 14 11 11 15 5 5 12 5 5 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">26 27 7 8 8 15 9 16 17 16 17 17 10 18 19 18 19 19 4 11 11 6 20 21 20 21 21 7 22 23 22 23 23 12 13 13 14 24 24 15 25 25 12 28 28 13 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">106.3452 110.0644 116.31 118.0333 124.5689 116.8239 115.3408 106.2475 109.0811 109.824 107.9299 108.2237 113.5187 108.8702 110.1589 107.9618 108.9591 107.1559 121.2364 118.1816 120.582 112.9279 112.0876 105.5692 109.065 108.9755 108.017 104.5587 111.5383 111.2076 110.6006 110.7698 108.1743 124.199 117.72 117.8544 118.9915 121.4067 119.5753 119.1124 119.8725 121.0087 123.6529 115.7534 120.5935 123.5393 115.7278 120.7314</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">26 26 26 27 27 27 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 15 15 14 14 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 3 3 4 4 8 8 13 13 8 8 12 12 11 11 24 24 11 11 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">9 9 9 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 14 14 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">6 20 21 7 22 23 9 16 17 9 16 17 10 18 19 10 18 19 3 11 3 11 12 28 13 29 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 12 13 12 13 14 24 14 24 15 25 15 25 5 28 5 28 5 29 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-44.2108 79.4586 -163.1814 178.6893 -61.7519 59.1007 101.2638 -20.6646 -137.1188 -67.3657 170.706 54.2518 74.4664 -45.8101 -163.0391 -117.7341 121.9893 4.7604 5.1071 -174.9881 -162.4995 17.4053 -1.0301 178.8203 0.0873 -179.4645 91.7853 -33.5357 -151.2386 -148.2281 86.4508 -31.2521 -30.4506 -155.7716 86.5255 -177.1689 62.6433 -57.2863 -56.3795 -176.5673 63.5031 59.6758 -60.512 179.5584 -134.0865 40.3145 46.0058 -139.5932 175.2969 -2.8206 0.9029 -177.2146 -176.5289 2.5572 -1.7656 177.3205 0.5304 -179.313 178.683 -1.1604 1.3228 -179.1469 -177.7526</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.9297"
                                 y3="-1.9833"
                                 z3="0.7286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="0.2972" y3="3.6950" z3="0.4654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.7444"
                                 y3="-1.7719"
                                 z3="-1.2505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.3606"
                                 y3="0.2126"
                                 z3="-0.1798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.6412"
                                 y3="-0.3038"
                                 z3="0.4248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.7724"
                                 y3="0.0685"
                                 z3="-0.5057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.0064" y3="1.4057" z3="0.5860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.4553"
                                 y3="-0.7652"
                                 z3="-0.6049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.5178"
                                 y3="-0.6986"
                                 z3="0.5710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.6677"
                                 y3="2.5722"
                                 z3="-0.3240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.9634"
                                 y3="-0.6056"
                                 z3="-0.2483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.8057"
                                 y3="0.0828"
                                 z3="-1.1002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.4329"
                                 y3="-1.1462"
                                 z3="0.9334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.1322"
                                 y3="0.2057"
                                 z3="-0.7193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.7760"
                                 y3="-0.9681"
                                 z3="1.2234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.2177"
                                 y3="1.0574"
                                 z3="-0.6583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.8513"
                                 y3="-0.4762"
                                 z3="-1.4539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.8324"
                                 y3="1.6688"
                                 z3="1.2577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.1551"
                                 y3="1.1970"
                                 z3="1.2415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.4651"
                                 y3="-0.1851"
                                 z3="1.5357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.5717"
                                 y3="-0.8249"
                                 z3="0.3051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.1599"
                                 y3="2.3397"
                                 z3="-0.9977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.5315"
                                 y3="2.8520"
                                 z3="-0.9360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.4584"
                                 y3="0.5076"
                                 z3="-2.0353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.7870"
                                 y3="-1.6889"
                                 z3="1.6145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.0040"
                                 y3="-2.4464"
                                 z3="-0.1233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.0952"
                                 y3="4.4215"
                                 z3="-0.1487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.8434"
                                 y3="0.7332"
                                 z3="-1.3462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.2048"
                                 y3="-1.3684"
                                 z3="2.1362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.11859999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O3/c13-7-5-12(6-8-14)10(15)9-1-3-11-4-2-9/h1-4,13-14H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,6,7,9,10,11,8,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,15.1/rA:29OOO1NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4;s1s6;s2s7;s8;s11;s11;s5s12;s5s13;s6;s6;s7;s7;s9;s9;s10;s10;s12;s13;s1;s2;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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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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                             dictRef="g:totaloccup"
                             rows="178">1.13227 0.85955 0.94473 0.88926 1.29831 1.03202 1.13960 0.48001 0.26618 0.35584 1.13228 0.85954 0.94266 0.90206 1.33039 1.00163 1.13453 0.49224 0.21647 0.41132 1.13246 0.85921 0.97047 0.85210 1.29595 1.06253 1.04425 0.42282 0.26812 0.33270 1.15918 0.83111 0.82088 0.67270 0.95891 1.01259 1.11644 0.06294 0.14495 0.31885 1.15977 0.83032 0.89523 0.72709 1.15311 0.85237 0.92175 0.27620 0.17759 -0.00706 1.17425 0.81420 0.73672 0.61568 0.78120 0.95423 0.93542 0.05942 0.23677 0.15365 1.17425 0.81419 0.73599 0.63304 0.97279 0.80850 0.88610 0.21272 0.04158 0.11233 1.17443 0.81389 0.79154 0.23781 0.91244 0.83330 0.78769 0.10290 0.08801 0.14619 1.17434 0.81425 0.74615 0.57348 0.90876 0.76638 0.94382 0.13097 0.07614 0.17498 1.17434 0.81422 0.74922 0.58937 0.94999 0.79792 0.87209 0.19932 0.05369 0.13541 1.17428 0.81381 0.76666 0.34062 0.92728 0.81545 0.90247 -0.11606 0.09453 -0.08649 1.17430 0.81398 0.75300 0.51926 0.92650 0.81900 0.91285 0.00359 0.21805 0.21355 1.17430 0.81396 0.75266 0.53234 0.93530 0.82123 0.89995 0.07192 0.21070 0.13039 1.17438 0.81414 0.76904 0.47600 0.93903 0.80173 0.86502 0.17245 0.19657 0.13791 1.17439 0.81414 0.77014 0.47099 0.91151 0.79016 0.90274 0.15104 0.19325 0.16034 0.51800 0.26528 0.51354 0.22547 0.51624 0.24485 0.51468 0.21860 0.52030 0.26461 0.52123 0.27521 0.52537 0.25206 0.52388 0.28239 0.51794 0.22849 0.51538 0.21574 0.49315 0.15139 0.49772 0.14890 0.52225 0.23002 0.52155 0.22891</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.6757 3.9278 -1.9603</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7255</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.8564 -88.9032 -87.9831</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.6447 -1.1338 -10.4196</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.6088 0.3444 1.2645 2.6447 -1.1338 -10.4196</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">86.7367 30.1960 3.8010 -12.9656 2.5581 -27.9592 -19.5357 0.0098 -28.8870 18.9708</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2846.5838 -1132.0931 -421.9450 -32.9657 21.8382 -16.3698 -98.9787 -8.2107 -4.7543 -666.1646 -497.5542 -324.4839 20.9134 -43.5525 24.0995</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="3.579089"
                                 y3="-2.147193"
                                 z3="0.244759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.618101"
                                 y3="3.965416"
                                 z3="0.089821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.934648"
                                 y3="-1.986091"
                                 z3="-0.355053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.303027"
                                 y3="0.302032"
                                 z3="-0.173698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.848604"
                                 y3="-0.589852"
                                 z3="0.414056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.745464"
                                 y3="0.095681"
                                 z3="-0.508027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.940729"
                                 y3="1.626572"
                                 z3="0.380702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.470507"
                                 y3="-0.804171"
                                 z3="-0.173188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.559555"
                                 y3="-0.7225"
                                 z3="0.533686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.926518"
                                 y3="2.750343"
                                 z3="-0.672022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.014157"
                                 y3="-0.647434"
                                 z3="0.04489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.815893"
                                 y3="0.325637"
                                 z3="-0.602054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.665667"
                                 y3="-1.606313"
                                 z3="0.860976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.21365"
                                 y3="0.310756"
                                 z3="-0.392819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.065558"
                                 y3="-1.531045"
                                 z3="1.024781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.183989"
                                 y3="1.102638"
                                 z3="-0.618574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.820224"
                                 y3="-0.422814"
                                 z3="-1.481712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.675087"
                                 y3="1.900496"
                                 z3="1.162615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.046185"
                                 y3="1.577899"
                                 z3="0.865045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.166008"
                                 y3="-0.507222"
                                 z3="1.553448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.61516"
                                 y3="-0.398488"
                                 z3="0.499369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.157986"
                                 y3="2.54944"
                                 z3="-1.447448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.913449"
                                 y3="2.831224"
                                 z3="-1.175166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.37929"
                                 y3="1.064641"
                                 z3="-1.280349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.084079"
                                 y3="-2.398741"
                                 z3="1.340512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.63853"
                                 y3="-2.398353"
                                 z3="-0.002819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.609371"
                                 y3="4.750394"
                                 z3="-0.512169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.859564"
                                 y3="1.043819"
                                 z3="-0.888705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.594194"
                                 y3="-2.249668"
                                 z3="1.660342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.11859999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O3/c13-7-5-12(6-8-14)10(15)9-1-3-11-4-2-9/h1-4,13-14H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,6,7,9,10,11,8,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,15.1/rA:29OOO1NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4;s1s6;s2s7;s8;s11;s11;s5s12;s5s13;s6;s6;s7;s7;s9;s9;s10;s10;s12;s13;s1;s2;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 6.793780 0.000000 2.716394 5.976500 0.000000 3.369609 3.736168 2.324672 0.000000 7.591086 6.388039 5.041876 5.261198 0.000000 2.508406 4.456225 2.763373 1.494985 6.693423 0.000000 4.606596 2.378843 3.686829 1.480887 5.277438 2.527951 0.000000 3.411989 4.779113 1.282746 1.384476 4.364116 2.469267 2.537009 0.000000 1.453826 5.552092 3.045761 2.577203 7.410312 1.554776 3.521334 3.169946 0.000000 5.644685 1.466946 4.747035 2.526720 5.927753 3.222218 1.539900 3.618197 4.521863 0.000000 4.836024 4.893329 2.397874 2.513684 2.858966 3.872039 3.017524 1.508758 4.600370 3.978074 0.000000 5.994815 4.432945 3.601468 3.148286 2.450003 4.568117 3.202687 2.586121 5.593205 3.661272 1.417105 0.000000 5.308459 6.070786 2.895617 3.677700 2.449110 4.922299 4.180372 2.505228 5.309538 5.296221 1.417713 2.428056 0.000000 7.251849 5.317123 4.741867 4.521997 1.365763 5.964106 4.425897 3.855426 6.913923 4.813577 2.438746 1.413409 2.764671 0.000000 6.718587 6.682408 4.255897 4.886825 1.368207 6.226051 5.141568 3.803581 6.692313 6.094760 2.439098 2.766862 1.411450 2.328895 0.000000 3.385683 3.909105 3.830043 2.092105 7.306723 1.103852 2.511031 3.346233 2.190863 2.795346 4.596452 5.059923 5.748622 6.450412 6.978090 0.000000 2.555398 5.155155 2.696033 2.130303 6.935063 1.105662 3.346800 2.716402 2.167545 3.782941 4.133213 4.777820 5.197315 6.175066 6.492543 1.790066 0.000000 4.566341 2.555777 4.237585 2.116424 6.105189 2.682184 1.107115 3.248170 3.290423 2.156035 3.869534 4.216773 4.852766 5.370884 5.853904 2.466982 3.701564 0.000000 5.234852 2.596629 3.892647 2.127721 4.400105 3.446099 1.100434 2.649369 4.289871 2.164105 2.561588 2.617710 3.572387 3.636029 4.336781 3.586227 4.210276 1.776342 0.000000 2.138413 5.351497 3.287613 2.666201 7.107026 2.188614 3.298526 3.214837 1.114065 4.536492 4.446256 5.491738 5.003260 6.719901 6.337201 2.703637 3.055960 2.858794 3.890991 0.000000 2.048473 5.931936 4.098377 3.451663 8.466357 2.180554 4.197189 4.218420 1.104746 4.989326 5.653118 6.564750 6.406122 7.911339 7.781528 2.356147 2.673401 3.790680 5.076215 1.795257 0.000000 6.051930 2.140068 4.729437 2.825667 5.419697 3.687612 2.192374 3.601127 5.118705 1.110084 3.717660 3.091308 5.091642 4.182329 5.757909 3.454990 3.990360 3.087904 2.516585 5.234190 5.687422 0.000000 5.438306 2.136471 4.983690 2.787896 6.886990 2.936072 2.195016 4.037591 4.273031 1.110733 4.707492 4.529284 6.053733 5.766452 6.975648 2.216320 3.391899 2.527506 3.094098 4.489928 4.531484 1.798663 0.000000 6.101422 3.779078 3.939219 3.000178 3.421384 4.306850 2.908151 2.853071 5.556688 2.920343 2.195628 1.093999 3.435299 2.172770 3.859367 4.611171 4.459707 3.999493 2.577463 5.582194 6.421960 2.143774 3.738182 0.000000 4.796779 6.705530 2.668423 3.909640 3.431180 4.929973 4.606976 2.692708 5.002409 5.882675 2.179587 3.425106 1.093683 3.857574 2.186056 5.857822 5.206997 5.111564 4.137265 4.656869 6.098350 5.813772 6.531948 4.353284 0.000000 1.004504 6.677445 1.788083 3.017424 6.747397 2.546934 4.385161 2.696435 1.986104 5.466981 4.050940 5.255577 4.460895 6.460601 5.860444 3.596334 2.474448 4.557035 4.875599 2.505310 2.856348 5.720201 5.408199 5.455940 3.957570 0.000000 7.547772 0.989272 6.746163 4.514825 7.017810 5.121451 3.265774 5.566631 6.304757 2.031339 5.664160 5.046628 6.889779 5.860044 7.437997 4.466105 5.708762 3.473121 3.520112 6.200459 6.601555 2.433658 2.413171 4.257892 7.576961 7.448590 0.000000 8.173179 5.435322 5.696455 5.264392 2.089542 6.683582 4.999381 4.761989 7.757990 5.085839 3.439226 2.185073 3.859762 1.095668 3.304814 7.048976 6.864564 5.964408 4.231163 7.597927 8.707924 4.326638 6.050169 2.511091 4.952165 7.406656 5.818235 0.000000 7.312343 7.670543 4.964040 5.818732 2.091158 7.098855 6.101494 4.687545 7.401197 7.132802 3.439975 3.861733 2.184515 3.303945 1.095359 7.897796 7.372561 6.725839 5.279312 6.981968 8.495188 6.838761 8.011847 4.953595 2.534795 6.452523 8.449298 4.173142 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6983239 0.4232835 0.2798625</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= 175 175 176 176 176 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7021 NPrTT= 35868 LenC2= 6458 LenP2D= 21616.</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= 178 RedAO= T EigKep= 1.49D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 174 174 174 174 175 MxSgAt= 29 MxSgA2= 29.</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">-723.397594292001</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.307557466498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.090036825503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.563443923663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255886457166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.512288060648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.051155863015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.641999631323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129711570675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.675366052907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033366421584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.675654066649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000288013742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.675807679725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153613075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.675818527299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010847574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.675804372392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014154907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.675803277630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001094762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.675804833099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001555469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.675804839599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.675804875311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.675804882882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.675804883136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.675804883149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.675804883170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-723.675804883</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.214536815702e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.733661939647e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.267314063512e+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=129890078.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116152 IEndB=      116152 NGot=  2818572288 MDV=  2691549791</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2691549791 LenY=  2691517666</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.44613665e+00 1.54529639e+00 -7.71235253e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008010309 -0.017704728 0.023404137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003401887 0.011904969 0.028172642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029039550 -0.043855597 -0.034725729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005853538 -0.005303810 -0.005633764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011353411 0.002393016 0.002906773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004585809 0.002051805 -0.009610868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010670127 -0.003360021 0.005810438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001516473 0.035411050 0.024733793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008215939 0.007282810 0.000485976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005166097 -0.002373590 -0.012204007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022420304 0.012059924 0.002056834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004987351 0.007349729 -0.011582885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000913306 -0.008323355 0.013485580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019597292 0.006319582 -0.006941506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015682795 -0.005709204 0.013721030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002516457 0.007123023 -0.000718306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000605426 -0.003684481 -0.006033113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005294157 0.002713313 0.001225440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006338609 -0.000285278 0.002169246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001588882 0.001170481 0.006067943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012701821 0.006731989 -0.003585219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006313532 -0.011761028 -0.007389452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011316275 -0.004290206 -0.008842795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002696047 0.002035195 -0.005780194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004806087 -0.002998743 0.003270599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005284724 -0.011338117 -0.012683277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004910778 0.015516448 -0.003654422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005092824 0.004054269 -0.004960717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002707690 -0.003129445 0.006835825</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043855597</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011893422</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">-723.700962355874</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.700982367024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020011150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.700982359327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.700982563634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000204307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.700982599588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.700982609400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.700982609919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.700982610025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.700982610029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-723.700982610</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">7.203314929542e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.675664790480e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.238765842221e+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=129890078.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116152 IEndB=      116152 NGot=  2818572288 MDV=  2691549791</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2691549791 LenY=  2691517666</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=  15931 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="178">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="178">-18.786924 -18.759594 -18.727943 -14.062322 -14.015305 -10.026627 -9.975741 -9.960405 -9.955289 -9.953608 -9.951314 -9.950270 -9.944197 -9.939431 -9.933687 -0.972491 -0.954087 -0.902736 -0.880462 -0.878251 -0.762346 -0.714656 -0.710307 -0.687483 -0.618077 -0.598947 -0.590074 -0.575663 -0.519475 -0.511707 -0.478975 -0.456719 -0.454482 -0.449069 -0.442622 -0.431355 -0.416061 -0.406940 -0.400484 -0.392594 -0.377057 -0.373167 -0.360253 -0.355373 -0.344431 -0.343556 -0.331467 -0.309200 -0.277621 -0.272166 -0.258252 -0.246848 -0.237788 -0.220930 -0.214485 -0.198102 -0.099540 -0.066936 -0.031140 0.005698 0.050363 0.060989 0.075210 0.076785 0.083007 0.086707 0.091893 0.111421 0.114727 0.115341 0.127608 0.136526 0.138493 0.145127 0.152643 0.161656 0.163620 0.185024 0.189040 0.201037 0.208793 0.216332 0.230852 0.237371 0.242924 0.258453 0.259697 0.266563 0.272997 0.279618 0.283002 0.302114 0.309974 0.316834 0.319114 0.324801 0.336596 0.347144 0.355208 0.367056 0.374594 0.385787 0.390016 0.392286 0.394297 0.414046 0.425099 0.430251 0.436982 0.458840 0.463892 0.480292 0.494937 0.515596 0.550568 0.563273 0.591311 0.612827 0.621632 0.628084 0.630877 0.649668 0.656204 0.679166 0.686197 0.708489 0.759896 0.764149 0.793292 0.823948 0.827874 0.838452 0.857431 0.879745 0.882058 0.909954 0.923687 0.924924 0.941959 0.962421 0.974972 0.983877 1.025262 1.037182 1.050755 1.072814 1.095481 1.102118 1.114197 1.124271 1.137652 1.185025 1.205274 1.207236 1.230197 1.308515 1.357158 1.391443 1.451054 1.482143 1.615386 1.675026 1.695673 22.292749 22.457533 22.480483 22.496984 22.504351 22.573199 22.590523 22.611957 22.654156 22.704300 31.482068 31.492853 41.448426 41.526610 41.544445</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="178">29.119093 29.117353 29.118388 22.046603 22.046679 15.956626 15.959974 15.957384 15.954045 15.955470 15.955515 15.957768 15.960229 15.953584 15.953711 2.386602 2.543295 2.510292 1.868852 2.069156 1.733305 1.636838 1.664603 1.669466 1.733611 1.577656 1.582961 1.603132 1.371999 1.276340 1.383042 1.418645 1.412792 1.399129 1.570126 1.311208 1.613162 1.464340 1.224172 1.320018 1.194671 1.548473 1.562574 1.578645 1.423363 1.339460 1.531794 2.105478 1.565254 2.033781 1.185767 2.166008 2.134371 2.187440 2.036051 2.215456 1.791906 1.436490 2.088566 1.521172 1.401533 1.798037 1.400500 1.297756 1.550790 1.263339 1.557482 1.683138 1.402531 1.675425 1.458716 1.291410 1.449626 1.406599 1.578857 1.460388 1.538461 1.508485 1.151011 1.473034 1.537736 1.471618 1.804718 1.313316 2.204987 1.276415 1.665651 1.028507 1.525880 1.433345 1.660231 1.492733 1.954131 1.925686 1.738058 1.557653 1.960806 1.769519 1.921212 1.585802 2.248215 2.109535 2.164233 2.110448 2.222796 2.528028 2.464324 2.190738 1.866988 2.415192 1.995523 1.933777 2.426000 2.387628 2.224525 2.448276 2.617583 2.571677 2.162318 2.328051 2.186212 2.418556 2.182925 2.170546 2.372168 2.361351 2.467458 2.545330 2.634002 2.644054 2.765464 2.632680 3.019528 2.943979 2.894883 2.880125 2.728643 2.796897 2.906554 2.719972 2.932262 2.733634 2.677554 2.791744 2.917619 2.793099 2.913873 2.876841 2.765393 2.746996 2.693017 2.769115 2.912776 2.767969 2.868699 2.961923 2.993706 3.021630 3.779863 3.543419 4.559592 5.066301 4.983362 57.409485 57.407844 57.407810 57.406885 57.405375 57.377625 57.395045 57.385175 57.397809 57.384197 80.072269 80.070016 105.852820 105.850210 105.844784</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.203314929542D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4319.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-28T21:11:53.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O N N C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.397783 -0.423123 -0.240616 -0.098539 0.013630 -0.461548 -0.391490 0.111807 -0.309271 -0.335567 0.367443 -0.354089 -0.342751 -0.346271 -0.338685 0.216717 0.260992 0.238915 0.266725 0.215089 0.203563 0.222571 0.193735 0.253575 0.268880 0.355455 0.353374 0.247726 0.249535</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-10.02663 -9.97574 -9.96040 -9.95529 -9.95361 -9.95131 -9.95027 -9.94420 -9.93943 -9.93369 -0.97249 -0.95409 -0.90274 -0.88046 -0.87825 -0.76235 -0.71466 -0.71031 -0.68748 -0.61808 -0.59895 -0.59007 -0.57566 -0.51948 -0.51171 -0.47898 -0.45672 -0.45448 -0.44907 -0.44262 -0.43136 -0.41606 -0.40694 -0.40048 -0.39259 -0.37706 -0.37317 -0.36025 -0.35537 -0.34443 -0.34356 -0.33147 -0.30920 -0.27762 -0.27217 -0.25825 -0.24685 -0.23779 -0.22093 -0.21448 -0.19810</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="122">-0.09954 -0.06694 -0.03114 0.00570 0.05036 0.06099 0.07521 0.07678 0.08301 0.08671 0.09189 0.11142 0.11473 0.11534 0.12761 0.13653 0.13849 0.14513 0.15264 0.16166 0.16362 0.18502 0.18904 0.20104 0.20879 0.21633 0.23085 0.23737 0.24292 0.25845 0.25970 0.26656 0.27300 0.27962 0.28300 0.30211 0.30997 0.31683 0.31911 0.32480 0.33660 0.34714 0.35521 0.36706 0.37459 0.38579 0.39002 0.39229 0.39430 0.41405 0.42510 0.43025 0.43698 0.45884 0.46389 0.48029 0.49494 0.51560 0.55057 0.56327 0.59131 0.61283 0.62163 0.62808 0.63088 0.64967 0.65620 0.67917 0.68620 0.70849 0.75990 0.76415 0.79329 0.82395 0.82787 0.83845 0.85743 0.87974 0.88206 0.90995 0.92369 0.92492 0.94196 0.96242 0.97497 0.98388 1.02526 1.03718 1.05076 1.07281 1.09548 1.10212 1.11420 1.12427 1.13765 1.18502 1.20527 1.20724 1.23020 1.30851 1.35716 1.39144 1.45105 1.48214 1.61539 1.67503 1.69567 22.29275 22.45753 22.48048 22.49698 22.50435 22.57320 22.59052 22.61196 22.65416 22.70430 31.48207 31.49285 41.44843 41.52661 41.54444</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="178">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="178">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="178">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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="178">1.13232 0.85952 0.94380 0.90055 1.14339 0.99225 1.31145 0.36039 0.28247 0.51536 1.13236 0.85951 0.94514 0.91606 1.34522 0.96210 1.12869 0.52167 0.20715 0.42343 1.13248 0.85925 0.96310 0.88692 1.26677 1.06362 1.05654 0.42337 0.25758 0.40657 1.15924 0.83105 0.82301 0.70170 0.96645 0.96664 1.13082 0.09719 0.07505 0.38239 1.15983 0.83029 0.89735 0.74561 1.16675 0.88134 0.85542 0.28848 0.03767 0.13562 1.17435 0.81419 0.73735 0.63626 0.75075 0.95378 0.92616 0.05228 0.19239 0.17045 1.17431 0.81419 0.73558 0.65058 0.97488 0.77570 0.89119 0.24400 0.03214 0.11966 1.17451 0.81399 0.78921 0.26431 0.90425 0.84054 0.75060 0.04485 0.04019 0.18074 1.17442 0.81429 0.74287 0.59492 0.94365 0.73523 0.90197 0.19003 0.06346 0.13169 1.17443 0.81426 0.74676 0.60459 0.94669 0.75487 0.87502 0.20937 0.04671 0.12701 1.17438 0.81393 0.75978 0.42070 0.89461 0.87499 0.82654 -0.08743 -0.02657 0.06159 1.17437 0.81397 0.75351 0.54281 0.92196 0.86444 0.83267 -0.01026 0.16865 0.21514 1.17439 0.81398 0.75561 0.56685 0.92634 0.86928 0.81512 0.02753 0.16173 0.18955 1.17443 0.81417 0.76833 0.49966 0.92349 0.85150 0.80507 0.16111 0.16112 0.17622 1.17444 0.81417 0.76944 0.49919 0.91269 0.84893 0.81733 0.15243 0.15718 0.18134 0.51563 0.28894 0.50704 0.22257 0.51090 0.23024 0.51137 0.21878 0.51214 0.30463 0.51581 0.26929 0.51660 0.28676 0.51580 0.28655 0.51522 0.25673 0.50941 0.22528 0.46193 0.16818 0.48716 0.15703 0.51567 0.23944 0.51532 0.23660</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O N N C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.441501 -0.441340 -0.316195 -0.133538 0.001646 -0.407966 -0.412235 0.196820 -0.292519 -0.299731 0.287492 -0.277282 -0.300393 -0.335106 -0.327129 0.195433 0.270390 0.258869 0.269853 0.183228 0.214904 0.196632 0.197650 0.228049 0.265306 0.369886 0.355809 0.244895 0.248076</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">1.00801653e-01 2.23940169e+00 -6.45269204e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2562 5.6920 -1.6401</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9291</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.7152 -88.9515 -86.0976</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.8845 -0.9532 -12.3143</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.4605 5.3033 8.1572 14.8845 -0.9532 -12.3143</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.0692 60.0385 -11.1432 -42.7458 61.7747 -18.7696 -10.8735 0.0667 -31.0593 10.1014</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3536.1783 -1388.3166 -281.5569 109.2017 82.9472 61.3945 -70.6944 50.2685 94.1146 -869.5254 -536.8048 -303.5357 10.2654 -34.0443 -6.5866</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-723.7009826</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.35E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.896E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10.0075319,3.9428597,6.0646721,11.0662746,-0.7086646,-9.1554061</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H14N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1008017 2.2394017 -0.6452692</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.57908877"
                        y3="-2.14719303"
                        z3="0.24475889">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000027809 0.000092226 0.000036156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000014329 -0.000037433 0.000020216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000640 -0.000048629 -0.000011063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000012279 -0.000063886 0.000011574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000013106 0.000023509 -0.000034594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000009348 -0.000007857 0.000053027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000022440 0.000065119 -0.000013664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000042684 0.000036186 -0.000012617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000026621 -0.000104988 -0.000083601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001889 0.000021481 0.000029859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000014496 0.000066990 -0.000032328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000023653 -0.000033280 0.000035354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000029807 -0.000030049 -0.000006966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000046586 -0.000027061 -0.000007979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000010043 0.000004421 0.000024595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006343 0.000007989 0.000007077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000013197 0.000006562 -0.000014925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000018358 -0.000003626 0.000012433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009895 -0.000000893 0.000003865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003516 0.000018616 0.000031604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000019603 0.000014430 0.000007647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004340 -0.000014814 -0.000011063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005472 -0.000001673 0.000000728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000012682 0.000015519 -0.000013630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006116 -0.000010025 -0.000008251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000022426 -0.000009049 -0.000008401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000009147 0.000018635 0.000000866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000009475 0.000014149 -0.000002165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003203 -0.000012570 -0.000013753</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.61810074"
                        y3="3.96541574"
                        z3="0.08982145"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.93464783"
                        y3="-1.98609136"
                        z3="-0.3550527"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.30302669"
                        y3="0.3020317"
                        z3="-0.17369846"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.84860374"
                        y3="-0.58985173"
                        z3="0.41405636"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.74546354"
                        y3="0.09568059"
                        z3="-0.50802692"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.94072886"
                        y3="1.62657162"
                        z3="0.38070239"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.47050684"
                        y3="-0.80417148"
                        z3="-0.17318761"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.5595552"
                        y3="-0.72249964"
                        z3="0.53368556"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.92651816"
                        y3="2.75034257"
                        z3="-0.67202232"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.01415726"
                        y3="-0.64743442"
                        z3="0.04489018"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.81589316"
                        y3="0.32563742"
                        z3="-0.60205372"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.66566736"
                        y3="-1.60631304"
                        z3="0.86097611"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.21364961"
                        y3="0.31075567"
                        z3="-0.392819"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.06555822"
                        y3="-1.53104519"
                        z3="1.024781"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.18398885"
                        y3="1.10263804"
                        z3="-0.61857443"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.82022404"
                        y3="-0.42281431"
                        z3="-1.48171213"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.67508681"
                        y3="1.90049641"
                        z3="1.16261497"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.04618468"
                        y3="1.57789944"
                        z3="0.86504489"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.16600809"
                        y3="-0.50722163"
                        z3="1.55344834"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.61516023"
                        y3="-0.39848775"
                        z3="0.49936932"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.15798644"
                        y3="2.54943957"
                        z3="-1.44744773"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.9134487"
                        y3="2.83122387"
                        z3="-1.17516563"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.37928981"
                        y3="1.06464125"
                        z3="-1.28034892"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.08407943"
                        y3="-2.39874121"
                        z3="1.34051216"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.6385296"
                        y3="-2.39835293"
                        z3="-0.00281901"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.60937131"
                        y3="4.75039356"
                        z3="-0.51216945"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.85956374"
                        y3="1.04381852"
                        z3="-0.88870532"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.5941937"
                        y3="-2.24966822"
                        z3="1.66034172"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.11859999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14N2O3/c13-7-5-12(6-8-14)10(15)9-1-3-11-4-2-9/h1-4,13-14H,5-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,6,7,9,10,11,8,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,15.1/rA:29OOO1NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4;s1s6;s2s7;s8;s11;s11;s5s12;s5s13;s6;s6;s7;s7;s9;s9;s10;s10;s12;s13;s1;s2;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2121</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000116925</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Aug-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H14N2O3)]</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="3.57909"
                        y3="-2.14719"
                        z3="0.24476"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.6181"
                        y3="3.96542"
                        z3="0.08982"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.93465"
                        y3="-1.98609"
                        z3="-0.35505"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.30303"
                        y3="0.30203"
                        z3="-0.1737"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.8486"
                        y3="-0.58985"
                        z3="0.41406"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.74546"
                        y3="0.09568"
                        z3="-0.50803"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.94073"
                        y3="1.62657"
                        z3="0.3807"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.47051"
                        y3="-0.80417"
                        z3="-0.17319"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.55956"
                        y3="-0.7225"
                        z3="0.53369"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.92652"
                        y3="2.75034"
                        z3="-0.67202"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.01416"
                        y3="-0.64743"
                        z3="0.04489"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.81589"
                        y3="0.32564"
                        z3="-0.60205"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.66567"
                        y3="-1.60631"
                        z3="0.86098"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.21365"
                        y3="0.31076"
                        z3="-0.39282"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.06556"
                        y3="-1.53105"
                        z3="1.02478"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.18399"
                        y3="1.10264"
                        z3="-0.61857"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.82022"
                        y3="-0.42281"
                        z3="-1.48171"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.67509"
                        y3="1.9005"
                        z3="1.16262"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.04619"
                        y3="1.5779"
                        z3="0.86505"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.16601"
                        y3="-0.50722"
                        z3="1.55345"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.61516"
                        y3="-0.39849"
                        z3="0.49937"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.15799"
                        y3="2.54944"
                        z3="-1.44745"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.91345"
                        y3="2.83122"
                        z3="-1.17517"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.37929"
                        y3="1.06464"
                        z3="-1.28035"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.08408"
                        y3="-2.39874"
                        z3="1.34051"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.63853"
                        y3="-2.39835"
                        z3="-0.00282"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.60937"
                        y3="4.75039"
                        z3="-0.51217"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.85956"
                        y3="1.04382"
                        z3="-0.88871"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.59419"
                        y3="-2.24967"
                        z3="1.66034"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.11859999999996</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/C10H14N2O3/c13-7-5-12(6-8-14)10(15)9-1-3-11-4-2-9/h1-4,13-14H,5-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,6,7,9,10,11,8,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,15.1/rA:29OOO1NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4;s1s6;s2s7;s8;s11;s11;s5s12;s5s13;s6;s6;s7;s7;s9;s9;s10;s10;s12;s13;s1;s2;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9025.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=000116925-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000116925</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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 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="29">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.000332 0.000066 0.045231 0.012601</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">-7.032225e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">992.8664579642</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="3.579089"
                                 y3="-2.147193"
                                 z3="0.244759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.618101"
                                 y3="3.965416"
                                 z3="0.089821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.934648"
                                 y3="-1.986091"
                                 z3="-0.355053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.303027"
                                 y3="0.302032"
                                 z3="-0.173698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.848604"
                                 y3="-0.589852"
                                 z3="0.414056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.745464"
                                 y3="0.095681"
                                 z3="-0.508027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.940729"
                                 y3="1.626572"
                                 z3="0.380702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.470507"
                                 y3="-0.804171"
                                 z3="-0.173188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.559555"
                                 y3="-0.7225"
                                 z3="0.533686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.926518"
                                 y3="2.750343"
                                 z3="-0.672022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.014157"
                                 y3="-0.647434"
                                 z3="0.04489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.815893"
                                 y3="0.325637"
                                 z3="-0.602054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.665667"
                                 y3="-1.606313"
                                 z3="0.860976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.21365"
                                 y3="0.310756"
                                 z3="-0.392819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.065558"
                                 y3="-1.531045"
                                 z3="1.024781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.183989"
                                 y3="1.102638"
                                 z3="-0.618574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.820224"
                                 y3="-0.422814"
                                 z3="-1.481712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.675087"
                                 y3="1.900496"
                                 z3="1.162615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.046185"
                                 y3="1.577899"
                                 z3="0.865045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.166008"
                                 y3="-0.507222"
                                 z3="1.553448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.61516"
                                 y3="-0.398488"
                                 z3="0.499369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.157986"
                                 y3="2.54944"
                                 z3="-1.447448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.913449"
                                 y3="2.831224"
                                 z3="-1.175166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.37929"
                                 y3="1.064641"
                                 z3="-1.280349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.084079"
                                 y3="-2.398741"
                                 z3="1.340512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.63853"
                                 y3="-2.398353"
                                 z3="-0.002819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.609371"
                                 y3="4.750394"
                                 z3="-0.512169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.859564"
                                 y3="1.043819"
                                 z3="-0.888705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.594194"
                                 y3="-2.249668"
                                 z3="1.660342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.11859999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O3/c13-7-5-12(6-8-14)10(15)9-1-3-11-4-2-9/h1-4,13-14H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,6,7,9,10,11,8,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,15.1/rA:29OOO1NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4;s1s6;s2s7;s8;s11;s11;s5s12;s5s13;s6;s6;s7;s7;s9;s9;s10;s10;s12;s13;s1;s2;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 6.793780 0.000000 2.716394 5.976500 0.000000 3.369609 3.736168 2.324672 0.000000 7.591087 6.388039 5.041876 5.261199 0.000000 2.508406 4.456225 2.763373 1.494985 6.693424 0.000000 4.606596 2.378843 3.686829 1.480887 5.277439 2.527951 0.000000 3.411989 4.779113 1.282746 1.384476 4.364116 2.469267 2.537009 0.000000 1.453826 5.552092 3.045760 2.577203 7.410312 1.554777 3.521334 3.169946 0.000000 5.644686 1.466945 4.747035 2.526720 5.927753 3.222218 1.539900 3.618197 4.521864 0.000000 4.836025 4.893329 2.397874 2.513684 2.858966 3.872039 3.017524 1.508758 4.600369 3.978074 0.000000 5.994815 4.432946 3.601468 3.148287 2.450003 4.568118 3.202687 2.586120 5.593205 3.661272 1.417104 0.000000 5.308459 6.070786 2.895617 3.677700 2.449111 4.922299 4.180372 2.505228 5.309538 5.296221 1.417713 2.428056 0.000000 7.251850 5.317123 4.741868 4.521997 1.365763 5.964107 4.425898 3.855426 6.913923 4.813578 2.438747 1.413409 2.764671 0.000000 6.718587 6.682408 4.255897 4.886825 1.368207 6.226051 5.141568 3.803581 6.692312 6.094760 2.439098 2.766862 1.411450 2.328895 0.000000 3.385683 3.909105 3.830042 2.092105 7.306724 1.103851 2.511031 3.346233 2.190863 2.795347 4.596451 5.059923 5.748621 6.450413 6.978090 0.000000 2.555398 5.155155 2.696033 2.130303 6.935063 1.105662 3.346800 2.716402 2.167545 3.782941 4.133212 4.777819 5.197314 6.175067 6.492543 1.790066 0.000000 4.566341 2.555778 4.237585 2.116423 6.105189 2.682184 1.107115 3.248170 3.290422 2.156035 3.869534 4.216774 4.852765 5.370884 5.853904 2.466981 3.701564 0.000000 5.234852 2.596630 3.892647 2.127721 4.400105 3.446099 1.100435 2.649369 4.289871 2.164105 2.561588 2.617710 3.572386 3.636029 4.336780 3.586227 4.210276 1.776343 0.000000 2.138412 5.351497 3.287613 2.666200 7.107026 2.188613 3.298526 3.214837 1.114064 4.536492 4.446255 5.491737 5.003259 6.719902 6.337201 2.703637 3.055959 2.858794 3.890991 0.000000 2.048472 5.931936 4.098376 3.451662 8.466357 2.180553 4.197189 4.218419 1.104746 4.989326 5.653117 6.564749 6.406121 7.911339 7.781528 2.356146 2.673400 3.790680 5.076215 1.795257 0.000000 6.051931 2.140068 4.729437 2.825668 5.419697 3.687613 2.192374 3.601127 5.118706 1.110085 3.717660 3.091309 5.091642 4.182329 5.757908 3.454991 3.990361 3.087904 2.516585 5.234191 5.687423 0.000000 5.438307 2.136471 4.983689 2.787896 6.886991 2.936072 2.195016 4.037591 4.273031 1.110733 4.707491 4.529284 6.053733 5.766452 6.975648 2.216320 3.391898 2.527507 3.094099 4.489929 4.531484 1.798663 0.000000 6.101422 3.779078 3.939219 3.000179 3.421384 4.306850 2.908151 2.853071 5.556688 2.920343 2.195628 1.093999 3.435299 2.172770 3.859367 4.611172 4.459707 3.999493 2.577464 5.582194 6.421960 2.143774 3.738183 0.000000 4.796779 6.705530 2.668423 3.909640 3.431180 4.929973 4.606976 2.692708 5.002408 5.882675 2.179587 3.425106 1.093683 3.857575 2.186056 5.857822 5.206997 5.111564 4.137265 4.656869 6.098349 5.813772 6.531948 4.353283 0.000000 1.004504 6.677445 1.788084 3.017424 6.747397 2.546935 4.385161 2.696436 1.986104 5.466982 4.050940 5.255577 4.460895 6.460602 5.860444 3.596334 2.474448 4.557034 4.875599 2.505310 2.856347 5.720202 5.408199 5.455941 3.957569 0.000000 7.547773 0.989272 6.746163 4.514825 7.017810 5.121451 3.265774 5.566631 6.304757 2.031339 5.664160 5.046629 6.889779 5.860044 7.437997 4.466106 5.708762 3.473121 3.520113 6.200459 6.601556 2.433659 2.413172 4.257892 7.576961 7.448591 0.000000 8.173179 5.435322 5.696456 5.264393 2.089542 6.683583 4.999381 4.761990 7.757990 5.085839 3.439226 2.185073 3.859763 1.095668 3.304814 7.048976 6.864564 5.964409 4.231163 7.597927 8.707924 4.326638 6.050170 2.511091 4.952166 7.406657 5.818235 0.000000 7.312343 7.670543 4.964041 5.818733 2.091158 7.098856 6.101495 4.687546 7.401197 7.132802 3.439975 3.861734 2.184516 3.303945 1.095360 7.897796 7.372561 6.725839 5.279312 6.981968 8.495188 6.838761 8.011848 4.953595 2.534796 6.452524 8.449298 4.173143 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H14N2O3</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="3.195674"
                                 y3="-2.464885"
                                 z3="0.048594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.730282"
                                 y3="3.844093"
                                 z3="0.572115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.602614"
                                 y3="-2.010683"
                                 z3="-0.621135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.139274"
                                 y3="0.198197"
                                 z3="-0.134369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.087937"
                                 y3="-0.328541"
                                 z3="0.146743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.575247"
                                 y3="-0.084006"
                                 z3="-0.439856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.855845"
                                 y3="1.468567"
                                 z3="0.571928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.223993"
                                 y3="-0.826284"
                                 z3="-0.306045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.273754"
                                 y3="-1.090828"
                                 z3="0.51708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.978236"
                                 y3="2.71236"
                                 z3="-0.327678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.252487"
                                 y3="-0.575091"
                                 z3="-0.123669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.944999"
                                 y3="0.534497"
                                 z3="-0.669036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.013992"
                                 y3="-1.570911"
                                 z3="0.538421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.347888"
                                 y3="0.609895"
                                 z3="-0.514297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.409868"
                                 y3="-1.400531"
                                 z3="0.659628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.09555"
                                 y3="0.88888"
                                 z3="-0.404268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.654632"
                                 y3="-0.481144"
                                 z3="-1.468675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.572114"
                                 y3="1.580575"
                                 z3="1.408658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.153334"
                                 y3="1.441997"
                                 z3="1.009888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.851132"
                                 y3="-0.972713"
                                 z3="1.541082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.351841"
                                 y3="-0.854001"
                                 z3="0.562957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.233319"
                                 y3="2.674576"
                                 z3="-1.149846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.990816"
                                 y3="2.77312"
                                 z3="-0.780136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.421056"
                                 y3="1.313588"
                                 z3="-1.230583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.518854"
                                 y3="-2.462668"
                                 z3="0.933072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.250955"
                                 y3="-2.604022"
                                 z3="-0.263135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.810758"
                                 y3="4.696141"
                                 z3="0.075933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.910949"
                                 y3="1.450353"
                                 z3="-0.935106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.021888"
                                 y3="-2.146475"
                                 z3="1.178099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.11859999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O3/c13-7-5-12(6-8-14)10(15)9-1-3-11-4-2-9/h1-4,13-14H,5-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,6,7,9,10,11,8,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,15.1/rA:29OOO1NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s3s4;s1s6;s2s7;s8;s11;s11;s5s12;s5s13;s6;s6;s7;s7;s9;s9;s10;s10;s12;s13;s1;s2;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6983238 0.4232835 0.2798625</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= 7021 NPrTT= 35868 LenC2= 6458 LenP2D= 21616.</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= 178 RedAO= T EigKep= 1.49D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 174 175 175 175 175 MxSgAt= 29 MxSgA2= 29.</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">-723.441492448169</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.298639900892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.142852547277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.595915872725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.297275971834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.629668228611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033752355885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.696073526556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066405297945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.700496389203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004422862648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.700856618848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000360229645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.700941159938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084541090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.700960340360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019180422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.700959935350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000405010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.700959732170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000203180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.700960116498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000384328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.700960191283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.700960222123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.700960223757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.700960223767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.700960223777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-723.700960224</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">7.203316866860e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.675665168210e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.238766063336e+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=129890374.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116448 IEndB=      116448 NGot=  2818572288 MDV=  2691549495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2691549495 LenY=  2691517370</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=  15931 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 2818571816 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=129782520.</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= 15931 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 7.59D-15 1.11D-09 XBig12= 2.65D+02 8.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 1.28D+02 2.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 6.41D-01 8.13D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 6.89D-04 3.33D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 9.81D-08 3.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 6.78D-12 2.47D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 1.61D-15 4.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 412 with 90 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 130.48 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">165.676 0.226 140.287 -3.757 -11.366 85.484</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">276.140 -4.196 272.699 -12.306 -25.304 150.647</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">PT1074.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-28T21:14:11.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.78692 -18.75959 -18.72794 -14.06231 -14.01530 -10.02661 -9.97574 -9.96040 -9.95528 -9.95360 -9.95131 -9.95027 -9.94420 -9.93943 -9.93368 -0.97249 -0.95409 -0.90273 -0.88046 -0.87825 -0.76234 -0.71466 -0.71031 -0.68748 -0.61807 -0.59895 -0.59007 -0.57566 -0.51947 -0.51170 -0.47898 -0.45672 -0.45448 -0.44907 -0.44262 -0.43135 -0.41606 -0.40694 -0.40048 -0.39259 -0.37705 -0.37317 -0.36025 -0.35537 -0.34443 -0.34356 -0.33146 -0.30920 -0.27762 -0.27216 -0.25825 -0.24685 -0.23778 -0.22093 -0.21448 -0.19810</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="122">-0.09953 -0.06693 -0.03114 0.00570 0.05037 0.06099 0.07520 0.07679 0.08301 0.08667 0.09194 0.11143 0.11473 0.11534 0.12760 0.13654 0.13853 0.14514 0.15266 0.16164 0.16362 0.18505 0.18905 0.20105 0.20880 0.21633 0.23086 0.23751 0.24291 0.25844 0.25970 0.26657 0.27298 0.27963 0.28302 0.30211 0.30998 0.31683 0.31912 0.32482 0.33662 0.34711 0.35520 0.36704 0.37460 0.38582 0.39005 0.39227 0.39429 0.41410 0.42514 0.43025 0.43699 0.45886 0.46390 0.48031 0.49497 0.51560 0.55060 0.56328 0.59132 0.61285 0.62164 0.62809 0.63089 0.64967 0.65620 0.67919 0.68623 0.70850 0.75990 0.76415 0.79330 0.82394 0.82788 0.83845 0.85743 0.87974 0.88205 0.90996 0.92370 0.92492 0.94196 0.96243 0.97499 0.98389 1.02528 1.03718 1.05076 1.07281 1.09548 1.10212 1.11421 1.12428 1.13766 1.18502 1.20527 1.20725 1.23021 1.30853 1.35716 1.39145 1.45106 1.48215 1.61540 1.67506 1.69568 22.29276 22.45754 22.48048 22.49699 22.50436 22.57320 22.59053 22.61196 22.65416 22.70431 31.48208 31.49286 41.44842 41.52661 41.54445</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O N N C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.441488 -0.441344 -0.316223 -0.133492 0.001608 -0.408171 -0.412134 0.196880 -0.292564 -0.299728 0.287540 -0.277386 -0.300448 -0.335046 -0.327120 0.195476 0.270434 0.258868 0.269806 0.183232 0.214928 0.196636 0.197665 0.228079 0.265325 0.369875 0.355808 0.244905 0.248078</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.071613 -0.085535 -0.316223 -0.133492 0.001608 0.057738 0.116541 0.196880 0.105596 0.094574 0.287540 -0.049307 -0.035123 -0.090141 -0.079042</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.04847243e-01 2.28625178e+00 -3.48174414e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.65676258e+02 2.26373227e-01 1.40286750e+02 -3.75670172e+00 -1.13655236e+01 8.54837803e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.0035 -8.9537 -0.0009 -0.0009 -0.0008 5.5582 27.5965 36.2763 52.3162</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">27.5090 36.1873 52.2654 58.3728 101.9814 125.0085 142.5785 182.1352 201.7702 245.4936 260.6926 271.6330 306.9304 342.3808 362.0761 366.8817 428.4415 445.5806 491.3467 561.6981 649.8818 658.3647 692.3122 707.8176 725.5427 753.8604 804.9795 829.7323 848.8502 871.3015 885.8639 959.3689 964.4988 979.3852 980.1119 992.2878 1009.8929 1033.2948 1054.4562 1059.4247 1076.0547 1085.7546 1149.3028 1159.0622 1206.4406 1208.6677 1217.0776 1223.7247 1281.1398 1290.3462 1296.9729 1323.9482 1338.4143 1343.7287 1349.5292 1398.1032 1413.1270 1417.5828 1431.6730 1448.2400 1464.0057 1467.0060 1479.1132 1489.2505 1534.8935 1559.3926 1580.5650 2926.4020 2947.8620 2993.7134 3008.7063 3014.1435 3048.1360 3080.2125 3105.5418 3134.4119 3141.8006 3163.5003 3174.6735 3312.9892 3583.7969</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">3.9575 4.6601 5.3466 7.0574 4.4336 2.5889 3.2747 3.7691 5.3679 4.9221 3.3159 1.1146 3.4412 4.1827 5.1273 3.0639 4.5057 2.2786 3.7214 3.8548 5.1495 6.8502 1.5379 2.1657 5.0462 2.7557 1.3026 1.9315 1.9086 2.7335 1.2516 3.9443 1.6748 1.6469 2.9527 3.1146 3.2940 2.7139 2.5943 2.3473 1.8407 1.6376 1.7208 2.0629 1.2223 1.1798 1.3473 1.5524 1.2309 1.6242 5.5074 1.5225 1.2539 1.2982 1.2847 1.8319 1.7405 1.7742 1.2448 1.1748 1.6721 1.1696 1.2435 1.0885 5.1176 6.2080 5.6834 1.0699 1.0547 1.0994 1.0716 1.0627 1.0932 1.1032 1.0968 1.0882 1.0902 1.0957 1.0970 1.0663 1.0669</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0018 0.0036 0.0086 0.0142 0.0272 0.0238 0.0392 0.0737 0.1288 0.1748 0.1328 0.0485 0.1910 0.2889 0.3960 0.2430 0.4873 0.2665 0.5293 0.7166 1.2814 1.7494 0.4343 0.6393 1.5651 0.9227 0.4973 0.7835 0.8102 1.2227 0.5787 2.1389 0.9179 0.9307 1.6712 1.8069 1.9794 1.7073 1.6995 1.5522 1.2557 1.1374 1.3392 1.6329 1.0482 1.0154 1.1758 1.3697 1.1903 1.5933 5.4583 1.5723 1.3234 1.3810 1.3785 2.1098 2.0478 2.1006 1.5033 1.4518 2.1115 1.4830 1.6029 1.4224 7.1034 8.8943 8.3653 5.3986 5.3999 5.8052 5.7153 5.6886 5.9841 6.1671 6.2321 6.2991 6.3402 6.4604 6.5140 6.8955 8.0732</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">1.5828 4.8235 2.8806 0.0990 9.8496 3.9139 4.0238 7.5690 1.0399 8.3014 5.1588 143.6367 7.7457 10.5060 9.2508 3.6939 20.7718 2.8672 11.5782 11.2166 24.8478 1.5413 55.8113 88.7305 20.6650 11.4170 8.7584 23.5988 25.7074 11.3107 1.5241 1.0434 8.8150 12.0290 84.4566 7.1761 5.4095 71.4627 19.0881 18.0928 32.0540 2.5999 2.0063 4.9246 53.0458 24.6654 4.7324 13.9762 10.4308 64.1966 0.7103 1.7139 17.3859 23.6616 6.6659 12.7228 70.5996 67.0323 185.1154 14.5672 3.6808 5.7277 10.2388 10.9048 142.4411 70.4701 5.8579 68.7540 60.0192 39.2923 41.6252 23.5836 65.8889 22.0243 13.0702 12.0439 14.8336 17.3737 3.5993 281.3475 9.0806</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">0.03 0.04 -0.02 0.09 -0.04 0.16 0.00 -0.03 0.01 -0.02 -0.01 -0.03 0.00 0.04 -0.03 -0.02 0.02 -0.05 -0.04 -0.04 0.01 0.00 -0.03 -0.01 0.02 0.05 -0.05 -0.07 0.00 0.07 0.00 -0.02 -0.01 0.00 -0.11 -0.20 0.00 0.10 0.17 0.00 -0.08 -0.21 0.00 0.13 0.16 -0.04 0.03 -0.08 -0.03 0.01 -0.05 -0.03 -0.06 0.01 -0.04 -0.08 0.02 0.04 0.06 -0.04 0.02 0.07 -0.08 -0.16 0.09 0.15 -0.12 -0.03 -0.04 0.01 -0.22 -0.35 0.00 0.17 0.33 0.02 0.02 0.00 0.00 -0.02 0.19 0.00 -0.16 -0.36 0.01 0.23 0.30 -0.03 0.08 0.25 0.26 -0.01 0.11 -0.02 -0.03 0.03 -0.04 0.00 -0.12 -0.03 -0.04 0.01 -0.05 -0.01 -0.17 0.02 -0.02 -0.06 -0.03 -0.02 -0.03 0.03 0.17 -0.03 0.00 0.02 0.00 -0.03 -0.03 -0.02 -0.03 0.01 0.06 -0.03 -0.07 -0.09 -0.03 0.01 0.07 -0.03 -0.08 -0.07 -0.07 0.01 -0.36 -0.11 -0.18 -0.10 0.07 -0.07 -0.10 0.05 -0.03 0.01 0.11 0.37 -0.02 0.03 0.18 -0.16 -0.14 0.15 0.11 -0.07 -0.05 -0.16 -0.03 0.05 0.11 -0.03 -0.10 -0.15 -0.02 0.06 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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="29">15.99491 15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">210.10044</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">2584.39006 4263.67045 6448.67190</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99991 0.01361 5.2E-4 -0.0136 0.99978 -0.01607 -7.4E-4 0.01606 0.99987</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.03351 0.02031 0.01343</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.69832 0.42328 0.27986</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">612136.3</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="81">39.58 52.07 75.20 83.99 146.73 179.86 205.14 262.05 290.30 353.21 375.08 390.82 441.60 492.61 520.95 527.86 616.43 641.09 706.94 808.16 935.03 947.24 996.08 1018.39 1043.89 1084.64 1158.18 1193.80 1221.30 1253.61 1274.56 1380.32 1387.70 1409.12 1410.16 1427.68 1453.01 1486.68 1517.13 1524.27 1548.20 1562.16 1653.59 1667.63 1735.80 1739.00 1751.10 1760.66 1843.27 1856.52 1866.05 1904.86 1925.68 1933.32 1941.67 2011.56 2033.17 2039.58 2059.86 2083.69 2106.38 2110.69 2128.11 2142.70 2208.37 2243.62 2274.08 4210.43 4241.31 4307.28 4328.85 4336.67 4385.58 4431.73 4468.18 4509.71 4520.34 4551.57 4567.64 4766.65 5156.28</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.233150</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.249045</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.189246</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-723.467810</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-723.452860</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-723.451915</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-723.511714</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">155.686</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">55.209</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">125.857</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <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">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.931</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">32.630</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">153.908</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">49.247</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">51.296</scalar>
                     </list>
                     <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>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.001</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.458</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.730</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.511</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.948</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.416</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.928</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.021</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.911</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.769</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.864</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.306</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.639</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.837</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.117</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.660</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.763</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.669</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.745</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.657</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.675</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.726</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.586</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.697</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.379</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.722</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.591</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.201</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.736</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.550</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.113</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.740</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.540</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.093</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.790</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.805</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.371</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.809</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.847</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.269</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.114</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.520</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.194566</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">46.499706</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.119700e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.078096</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.600503</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.301754e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.479652</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.919951</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000116925</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7748 5.8111 -0.8850</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9289</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.3634 -88.6210 -89.1500</array>
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