<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231988</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.70344"
                        y3="0.13351"
                        z3="-0.14384"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.89573"
                        y3="0.58527"
                        z3="-0.05361"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.48507"
                        y3="-2.13754"
                        z3="0.04469"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.08251"
                        y3="-0.84232"
                        z3="0.02747"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.0175"
                        y3="0.10331"
                        z3="-0.06987"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.29615"
                        y3="-0.41821"
                        z3="-0.05276"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.34988"
                        y3="0.48442"
                        z3="-0.14637"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.23707"
                        y3="1.48645"
                        z3="-0.17806"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.1643"
                        y3="1.87247"
                        z3="-0.25562"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.14464"
                        y3="2.3534"
                        z3="-0.26954"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.46905"
                        y3="-0.54666"
                        z3="0.03012"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.34053"
                        y3="-1.76606"
                        z3="0.14591"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.19019"
                        y3="-1.16858"
                        z3="-0.04746"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.67473"
                        y3="-1.07414"
                        z3="-0.08355"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.48385"
                        y3="-1.48948"
                        z3="0.03068"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.2564"
                        y3="1.88644"
                        z3="-0.19094"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.02118"
                        y3="2.53534"
                        z3="-0.32597"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.32165"
                        y3="3.42735"
                        z3="-0.35343"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.79443"
                        y3="-1.82212"
                        z3="0.10156"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.20538"
                        y3="-2.46307"
                        z3="-0.6920"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.40274"
                        y3="-1.46565"
                        z3="0.14187"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.17141"
                        y3="-2.31913"
                        z3="1.07955"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.03232"
                        y3="-0.03424"
                        z3="-0.17484"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.08097"
                        y3="-1.64302"
                        z3="-0.93576"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.11486"
                        y3="-1.49934"
                        z3="0.83318"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <formula concise="C10H11NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</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/C10H11NO3/c1-7(12)11-9-4-3-5-10(6-9)14-8(2)13/h3-6,11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,10,8,9,6,11,13,5,7,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:25OO1O1NC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s5;s7;s8s9;s2s4;s11;s1s3;s13;s6;s8;s9;s10;s4;s12;s12;s12;s14;s14;s14;/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-20488.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=000231988.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000231988</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 12 12 12 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">7 13 11 13 5 11 19 6 8 7 15 9 10 16 10 17 18 12 20 21 22 14 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.3983 1.3934 1.2126 1.2019 1.4276 1.4177 1.024 1.4135 1.4046 1.3906 1.0908 1.4047 1.3976 1.0951 1.3946 1.0856 1.0917 1.5033 1.0983 1.1039 1.0983 1.488 1.1035 1.1022 1.1022</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">7 5 5 11 4 4 6 5 5 7 1 1 6 5 5 10 7 7 10 8 8 9 2 2 4 11 11 11 20 20 21 1 1 3 13 13 13 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">13 11 19 19 6 8 8 7 15 15 6 9 9 10 16 16 10 17 17 9 18 18 4 12 12 20 21 22 21 22 22 3 14 14 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">124.943 126.2716 115.397 118.3314 116.6222 122.7455 120.6322 117.64 121.5483 120.8117 124.7838 112.0868 123.1294 119.5822 120.4038 120.014 117.7468 120.2738 121.9795 121.2694 119.2442 119.4864 122.5944 123.9549 113.4506 112.625 109.6824 112.6249 106.7585 108.0613 106.7582 123.6221 106.7099 129.668 112.652 110.7146 110.7156 107.6371 107.6351 107.2643</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">13 13 7 7 11 11 19 19 5 5 19 19 4 4 8 8 4 4 6 6 5 5 15 15 1 1 6 6 5 5 16 16 7 7 17 17 2 2 2 4 4 4 1 1 1 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">7 7 13 13 5 5 5 5 11 11 11 11 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">6 9 3 14 6 8 6 8 2 12 2 12 7 15 7 15 10 16 10 16 1 9 1 9 10 17 10 17 9 18 9 18 8 18 8 18 20 21 22 20 21 22 23 24 25 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">0.0063 -179.9948 0.0022 -179.9983 -180.0 -0.0002 0.0001 179.9999 -0.0033 179.9968 179.9966 -0.0033 -179.9993 0.0013 0.0009 -179.9985 -179.9995 0.0012 0.0002 -179.9991 179.9974 -0.0014 -0.0032 179.9981 -179.9983 0.0015 0.0006 -179.9996 -0.001 179.9996 179.9983 -0.0011 0.0006 -180.0 -179.9991 0.0003 118.744 0.0035 -118.7366 -61.2561 -179.9966 61.2633 -0.0014 -120.5866 120.5819 179.998 59.4128 -59.4187</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>
                  </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">123</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5671 NPrTT= 29247 LenC2= 5114 LenP2D= 17265.</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= 162 RedAO= T EigKep= 5.70D-04 NBF= 162</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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 8 out of a maximum of 123</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="69">0.00720 0.00915 0.01128 0.01325 0.01389 0.01455 0.01714 0.01778 0.01786 0.01976 0.02051 0.02056 0.02074 0.02086 0.02115 0.02141 0.02145 0.03767 0.07103 0.07320 0.07505 0.07583 0.13571 0.14340 0.15996 0.16000 0.16000 0.16000 0.16003 0.16006 0.16034 0.16210 0.16355 0.19001 0.22009 0.22627 0.23341 0.23743 0.24001 0.24985 0.25011 0.26356 0.31651 0.32915 0.33221 0.33429 0.33439 0.33755 0.33889 0.33897 0.34027 0.34527 0.34625 0.35119 0.35576 0.36292 0.40736 0.41149 0.41408 0.42492 0.43709 0.44490 0.45602 0.46648 0.47153 0.52810 0.65712 0.83689 1.00857</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.57081369D-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">0.00040596 0.00000014</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000023 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="113">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="113">2.70706 2.66256 2.39049 2.36198 2.69131 2.64410 1.93367 2.68868 2.68221 2.66307 2.06391 2.66968 2.66853 2.06090 2.66252 2.06595 2.06946 2.89050 2.08974 2.07715 2.08986 2.85930 2.07613 2.08623 2.08623 2.18671 2.24936 2.00902 2.02481 2.02900 2.14784 2.10634 2.07225 2.11490 2.09604 2.18421 1.97611 2.12286 2.07332 2.08595 2.12391 2.06923 2.08321 2.13074 2.12237 2.07826 2.08256 2.15940 2.14227 1.98152 1.94285 1.89400 1.94351 1.89809 1.88666 1.89782 2.17758 1.91370 2.19190 1.94652 1.90633 1.90624 1.91603 1.91609 1.87103 -0.00053 3.14152 0.00008 -3.14153 -3.13789 0.00340 0.00082 -3.14108 -0.00265 3.13837 -3.14134 -0.00032 3.14076 -0.00050 -0.00053 3.14139 -3.14046 0.00154 0.00082 -3.14037 -3.14117 -0.00008 0.00009 3.14119 3.14153 -0.00011 0.00039 -3.14126 -0.00050 3.14125 3.14067 -0.00076 -0.00009 3.14134 3.14155 -0.00020 2.08955 0.00133 -2.08695 -1.05148 -3.13970 1.05520 -0.00156 -2.12253 2.11943 3.14001 1.01903 -1.02219</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="113">0.00002 -0.00003 -0.00006 0.00016 -0.00003 0.00007 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00005 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="113">0.00001 -0.00001 0.00000 0.00006 0.00001 0.00007 -0.00001 0.00003 0.00001 0.00005 0.00003 0.00002 0.00007 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00003 0.00005 0.00003 -0.00003 0.00005 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00004 -0.00003 0.00006 -0.00003 0.00002 -0.00001 -0.00001 -0.00007 0.00006 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00010 -0.00009 0.00000 0.00006 0.00000 -0.00002 -0.00003 -0.00002 0.00012 -0.00005 -0.00007 0.00002 -0.00004 -0.00004 0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00001 -0.00004 0.00004 0.00001 0.00001 -0.00001 -0.00003 -0.00005 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 0.00002 0.00008 0.00006 0.00004 -0.00004 -0.00003 -0.00005 -0.00009 -0.00008 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="113">0.00006 -0.00013 -0.00007 0.00013 -0.00008 0.00011 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 -0.00007 -0.00005 0.00000 -0.00005 -0.00001 0.00000 -0.00006 0.00000 -0.00001 0.00000 0.00009 -0.00003 -0.00002 0.00000 0.00010 -0.00002 0.00006 -0.00004 -0.00002 0.00005 -0.00002 -0.00001 0.00005 -0.00004 -0.00008 0.00004 0.00004 0.00001 0.00009 -0.00010 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00011 -0.00010 -0.00008 0.00017 -0.00011 0.00001 0.00002 -0.00001 -0.00003 0.00021 -0.00018 0.00005 -0.00006 -0.00001 0.00003 -0.00002 0.00001 -0.00008 -0.00007 -0.00033 0.00053 0.00007 0.00016 0.00003 0.00012 0.00010 -0.00007 0.00013 -0.00004 0.00006 0.00003 -0.00003 -0.00006 -0.00006 -0.00003 0.00004 0.00007 0.00003 0.00001 0.00006 0.00005 -0.00002 -0.00004 0.00000 -0.00002 -0.00003 0.00002 -0.00006 -0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00028 0.00020 0.00017 0.00044 0.00037 0.00034 -0.00082 -0.00085 -0.00082 0.00005 0.00002 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="113">0.00007 -0.00015 -0.00007 0.00020 -0.00007 0.00018 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00006 0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00002 0.00003 0.00002 0.00007 0.00002 -0.00001 0.00000 0.00010 0.00000 0.00007 -0.00008 -0.00005 0.00010 -0.00005 0.00001 0.00004 -0.00005 -0.00015 0.00010 0.00005 0.00002 0.00010 -0.00012 -0.00005 0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00021 -0.00019 -0.00007 0.00023 -0.00011 -0.00001 -0.00001 -0.00003 0.00009 0.00017 -0.00026 0.00006 -0.00009 -0.00005 0.00004 -0.00002 0.00006 -0.00011 -0.00008 -0.00032 0.00049 0.00010 0.00018 0.00004 0.00011 0.00007 -0.00013 0.00013 -0.00006 0.00005 0.00003 -0.00003 -0.00004 -0.00005 -0.00003 0.00003 0.00005 0.00005 0.00002 0.00006 0.00003 -0.00004 -0.00005 -0.00001 -0.00003 -0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00003 0.00003 -0.00002 0.00033 0.00024 0.00019 0.00052 0.00043 0.00038 -0.00085 -0.00088 -0.00087 -0.00003 -0.00006 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="113">2.70713 2.66241 2.39042 2.36218 2.69123 2.64429 1.93366 2.68869 2.68220 2.66308 2.06393 2.66963 2.66856 2.06089 2.66249 2.06598 2.06946 2.89046 2.08976 2.07718 2.08989 2.85936 2.07615 2.08622 2.08624 2.18682 2.24936 2.00909 2.02473 2.02895 2.14794 2.10629 2.07226 2.11495 2.09598 2.18407 1.97622 2.12290 2.07334 2.08606 2.12379 2.06918 2.08323 2.13078 2.12241 2.07823 2.08255 2.15938 2.14248 1.98133 1.94277 1.89423 1.94340 1.89808 1.88665 1.89779 2.17767 1.91387 2.19164 1.94659 1.90624 1.90619 1.91607 1.91607 1.87109 -0.00064 3.14144 -0.00024 -3.14105 -3.13779 0.00357 0.00086 -3.14096 -0.00259 3.13825 -3.14121 -0.00038 3.14081 -0.00046 -0.00056 3.14135 -3.14051 0.00151 0.00084 -3.14032 -3.14112 -0.00006 0.00015 3.14121 3.14150 -0.00016 0.00038 -3.14128 -0.00052 3.14127 3.14063 -0.00076 -0.00008 3.14131 3.14158 -0.00022 2.08988 0.00157 -2.08676 -1.05096 -3.13927 1.05558 -0.00241 -2.12341 2.11856 3.13998 1.01898 -1.02223</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">0.000163 0.000022 0.001692 0.000406</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">-7.111534e-08</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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 12 12 12 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">7 13 11 13 5 11 19 6 8 7 15 9 10 16 10 17 18 12 20 21 22 14 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4325 1.409 1.265 1.2499 1.4242 1.3992 1.0233 1.4228 1.4194 1.4092 1.0922 1.4127 1.4121 1.0906 1.4089 1.0933 1.0951 1.5296 1.1058 1.0992 1.1059 1.5131 1.0986 1.104 1.104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">7 5 5 11 4 4 6 5 5 7 1 1 6 5 5 10 7 7 10 8 8 9 2 2 4 11 11 11 20 20 21 1 1 3 13 13 13 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">13 11 19 19 6 8 8 7 15 15 6 9 9 10 16 16 10 17 17 9 18 18 4 12 12 20 21 22 21 22 22 3 14 14 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">125.2894 128.8786 115.1081 116.0131 116.2531 123.0624 120.6845 118.731 121.175 120.094 125.1463 113.223 121.6307 118.7925 119.5163 121.6912 118.5583 119.3594 122.0823 121.603 119.0753 119.3218 123.7244 122.7431 113.5325 111.3169 108.5181 111.3552 108.7527 108.0974 108.737 124.7664 109.647 125.5865 111.5275 109.2247 109.2198 109.7805 109.7838 107.202</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">13 13 7 7 11 11 19 19 5 5 19 19 4 4 8 8 4 4 6 6 5 5 15 15 1 1 6 6 5 5 16 16 7 7 17 17 2 2 2 4 4 4 1 1 1 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">7 7 13 13 5 5 5 5 11 11 11 11 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">6 9 3 14 6 8 6 8 2 12 2 12 7 15 7 15 10 16 10 16 1 9 1 9 10 17 10 17 9 18 9 18 8 18 8 18 20 21 22 20 21 22 23 24 25 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-0.0305 179.9961 0.0047 -179.9967 -179.7879 0.1947 0.047 -179.9704 -0.152 179.8155 -179.9856 -0.0181 179.9525 -0.0285 -0.0306 179.9884 -179.9351 0.0883 0.0468 -179.9298 -179.9757 -0.0044 0.0054 179.9767 179.9966 -0.0063 0.0222 -179.9807 -0.0288 179.9804 179.9473 -0.0435 -0.0052 179.9855 179.9978 -0.0115 119.7224 0.0763 -119.5736 -60.2455 -179.8916 60.4585 -0.0893 -121.6122 121.4344 179.9093 58.3864</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.703441"
                                 y3="0.133512"
                                 z3="-0.143837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.89573"
                                 y3="0.585268"
                                 z3="-0.05361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.485069"
                                 y3="-2.137535"
                                 z3="0.044689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.082509"
                                 y3="-0.842319"
                                 z3="0.027471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.017504"
                                 y3="0.103311"
                                 z3="-0.069869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.296145"
                                 y3="-0.418214"
                                 z3="-0.052756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.34988"
                                 y3="0.484416"
                                 z3="-0.14637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.237072"
                                 y3="1.486446"
                                 z3="-0.178058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.164303"
                                 y3="1.872469"
                                 z3="-0.255621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.144643"
                                 y3="2.353404"
                                 z3="-0.269542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.469048"
                                 y3="-0.546664"
                                 z3="0.030116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.340531"
                                 y3="-1.76606"
                                 z3="0.145906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.190187"
                                 y3="-1.168578"
                                 z3="-0.047459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.674729"
                                 y3="-1.074144"
                                 z3="-0.083551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.483853"
                                 y3="-1.489482"
                                 z3="0.030675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.256398"
                                 y3="1.886443"
                                 z3="-0.190941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.021181"
                                 y3="2.53534"
                                 z3="-0.325971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.321645"
                                 y3="3.42735"
                                 z3="-0.353428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.794428"
                                 y3="-1.822118"
                                 z3="0.10156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.205379"
                                 y3="-2.463073"
                                 z3="-0.692002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.402741"
                                 y3="-1.465646"
                                 z3="0.141867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.17141"
                                 y3="-2.319127"
                                 z3="1.079552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.03232"
                                 y3="-0.034237"
                                 z3="-0.174838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.080974"
                                 y3="-1.643018"
                                 z3="-0.935759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.114856"
                                 y3="-1.499344"
                                 z3="0.833179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H11NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11NO3/c1-7(12)11-9-4-3-5-10(6-9)14-8(2)13/h3-6,11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,10,8,9,6,11,13,5,7,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:25OO1O1NC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s5;s7;s8s9;s2s4;s11;s1s3;s13;s6;s8;s9;s10;s4;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 6.615231 0.000000 2.289297 6.938149 0.000000 4.887424 2.309188 4.747699 0.000000 3.721803 2.918344 4.159631 1.427560 0.000000 2.471391 4.310312 2.785130 2.417498 1.413490 0.000000 1.398309 5.247399 2.863527 3.683984 2.399083 1.390634 0.000000 4.166443 2.809995 5.199730 2.485991 1.404627 2.448302 2.774417 0.000000 2.324954 5.225096 4.232581 4.241698 2.815085 2.458065 1.404659 2.433440 0.000000 3.613213 4.152540 5.213699 3.749158 2.421709 2.814810 2.396223 1.397636 1.394572 0.000000 6.212288 1.212575 6.163002 1.417713 2.538214 3.768295 4.931160 3.026316 5.234672 4.421748 0.000000 7.301361 2.401333 6.836450 2.442537 3.818850 4.832693 6.126242 4.507239 6.610848 5.894748 1.503269 0.000000 1.393431 7.299742 1.201899 5.283312 4.395778 2.989741 2.475662 5.163994 3.659987 4.855386 6.688662 7.556857 0.000000 2.312584 8.729680 2.437592 6.762125 5.812754 4.427549 3.672557 6.443209 4.586418 5.916842 8.161633 9.044684 1.487980 0.000000 2.755201 4.846900 2.103577 2.646704 2.191158 1.090784 2.162781 3.444024 3.442048 3.905497 4.063783 4.833679 2.726413 4.212956 0.000000 5.260702 2.097457 6.223297 2.743006 2.174644 3.441804 3.869484 1.095075 3.421341 2.164195 2.727526 4.218750 6.246521 7.537714 4.353729 0.000000 2.503483 6.235928 4.710450 5.326704 3.900508 3.431308 2.165454 3.426116 1.085627 2.174185 6.306200 7.693899 3.893989 4.486475 4.323166 4.328624 0.000000 4.477102 4.576178 6.245325 4.634199 3.407911 3.906460 3.390830 2.153107 2.152966 1.091662 5.083900 6.585764 5.792162 6.730530 4.997159 2.478723 2.507044 0.000000 4.910757 3.199227 4.291482 1.023956 2.083333 2.522946 3.907460 3.366813 4.746751 4.504941 2.106238 2.547106 5.029484 6.514885 2.303527 3.748653 5.807676 5.471108 0.000000 7.400982 3.129826 6.738752 2.766055 4.139556 4.985359 6.312393 4.967261 6.915261 6.313992 2.176295 1.098264 7.535619 9.008643 4.843453 4.792481 7.993007 7.063647 2.617871 0.000000 8.267353 2.552556 7.916971 3.380172 4.662270 5.797611 7.034466 5.115662 7.377471 6.511681 2.143871 1.103882 8.600146 10.087591 5.887692 4.609418 8.446383 7.071369 3.626103 1.767448 0.000000 7.401060 3.129787 6.738889 2.766106 4.139625 4.985443 6.312478 4.967324 6.915345 6.314068 2.176293 1.098262 7.535717 9.008716 4.843545 4.792519 7.993093 7.063719 2.617925 1.777717 1.767444 0.000000 2.335118 8.950339 3.310671 7.163429 6.052298 4.753283 3.718894 6.451183 4.313190 5.701819 8.519263 9.536898 2.167120 1.103454 4.780013 7.537551 3.961379 6.378042 7.062394 9.565657 10.537539 9.565713 0.000000 3.071785 9.291107 2.818607 7.272167 6.402411 5.017412 4.366941 7.091217 5.306746 6.612285 8.673972 9.484192 2.142252 1.102230 4.700116 8.176116 5.214676 7.432095 6.955520 9.325677 10.540447 9.493430 1.780321 0.000000 3.071759 9.290999 2.818649 7.272064 6.402331 5.017340 4.366906 7.091159 5.306739 6.612261 8.673864 9.484083 2.142261 1.102225 4.700032 8.176048 5.214703 7.432085 6.955405 9.493247 10.540346 9.325636 1.780295 1.775086 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4626464 0.3354484 0.2738082</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-10.01215 -9.97103 -9.95614 -9.91168 -9.90643 -9.90568 -9.90520 -9.90184 -9.89387 -1.04454 -0.98551 -0.97155 -0.86398 -0.78421 -0.71974 -0.70064 -0.67592 -0.66375 -0.59764 -0.57605 -0.54807 -0.50054 -0.47717 -0.45546 -0.44572 -0.44073 -0.42985 -0.42319 -0.41728 -0.39998 -0.38881 -0.37516 -0.36885 -0.36321 -0.35449 -0.35301 -0.33627 -0.33277 -0.32231 -0.31404 -0.30777 -0.26880 -0.24113 -0.22106 -0.21308 -0.19616</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="111">-0.05858 -0.04801 -0.02057 0.00144 0.04747 0.06834 0.09466 0.10375 0.11063 0.12437 0.13324 0.13462 0.14196 0.14689 0.15626 0.16164 0.17228 0.17869 0.18277 0.18566 0.20021 0.21919 0.22697 0.23653 0.24535 0.24620 0.25566 0.26234 0.26747 0.28241 0.28902 0.29115 0.29970 0.30858 0.31187 0.32628 0.35363 0.35383 0.36290 0.36925 0.37365 0.38248 0.39651 0.41036 0.41404 0.41517 0.42345 0.42955 0.45814 0.47173 0.50782 0.51490 0.53282 0.55183 0.56284 0.56591 0.57536 0.61198 0.62677 0.65134 0.66115 0.68083 0.68888 0.71542 0.72226 0.76552 0.76921 0.78675 0.79268 0.82199 0.84351 0.85385 0.88695 0.92154 0.93023 0.94531 0.96578 0.99771 1.03673 1.03950 1.04904 1.05236 1.05945 1.07817 1.12754 1.13723 1.17187 1.20385 1.24003 1.24894 1.33528 1.35306 1.41623 1.46964 1.63708 1.67141 1.71945 22.28188 22.37108 22.41319 22.55274 22.56944 22.61128 22.61674 22.65713 22.71064 22.79110 31.49732 41.49984 41.52808 41.53952</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="162">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="162">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="162">-18.81757 -18.77493 -18.74547 -14.03939 -10.04329 -10.01215 -9.97103 -9.95614 -9.91168 -9.90643 -9.90568 -9.90520 -9.90184 -9.89387 -1.04454 -0.98551 -0.97155 -0.86398 -0.78421 -0.71974 -0.70064 -0.67592 -0.66375 -0.59764 -0.57605 -0.54807 -0.50054 -0.47717 -0.45546 -0.44572 -0.44073 -0.42985 -0.42319 -0.41728 -0.39998 -0.38881 -0.37516 -0.36885 -0.36321 -0.35449 -0.35301 -0.33627 -0.33277 -0.32231 -0.31404 -0.30777 -0.26880 -0.24113 -0.22106 -0.21308 -0.19616 -0.05858 -0.04801 -0.02057 0.00144 0.04747 0.06834 0.09466 0.10375 0.11063 0.12437 0.13324 0.13462 0.14196 0.14689 0.15626 0.16164 0.17228 0.17869 0.18277 0.18566 0.20021 0.21919 0.22697 0.23653 0.24535 0.24620 0.25566 0.26234 0.26747 0.28241 0.28902 0.29115 0.29970 0.30858 0.31187 0.32628 0.35363 0.35383 0.36290 0.36925 0.37365 0.38248 0.39651 0.41036 0.41404 0.41517 0.42345 0.42955 0.45814 0.47173 0.50782 0.51490 0.53282 0.55183 0.56284 0.56591 0.57536 0.61198 0.62677 0.65134 0.66115 0.68083 0.68888 0.71542 0.72226 0.76552 0.76921 0.78675 0.79268 0.82199 0.84351 0.85385 0.88695 0.92154 0.93023 0.94531 0.96578 0.99771 1.03673 1.03950 1.04904 1.05236 1.05945 1.07817 1.12754 1.13723 1.17187 1.20385 1.24003 1.24894 1.33528 1.35306 1.41623 1.46964 1.63708 1.67141 1.71945 22.28188 22.37108 22.41319 22.55274 22.56944 22.61128 22.61674 22.65713 22.71064 22.79110 31.49732 41.49984 41.52808 41.53952</array>
                     <matrix cols="162"
                             dataType="xsd:double"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.382946"
                                 y3="-1.579921"
                                 z3="0.143948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.090223"
                                 y3="-2.385183"
                                 z3="1.088722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.124964"
                                 y3="-0.130296"
                                 z3="-0.173729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.079044"
                                 y3="-1.766381"
                                 z3="-0.927281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.115018"
                                 y3="-1.61769"
                                 z3="0.84333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H11NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11NO3/c1-7(12)11-9-4-3-5-10(6-9)14-8(2)13/h3-6,11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,10,8,9,6,11,13,5,7,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:25OO1O1NC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s5;s7;s8s9;s2s4;s11;s1s3;s13;s6;s8;s9;s10;s4;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 6.770188 0.000000 2.357097 7.081201 0.000000 4.939498 2.350178 4.815829 0.000000 3.790125 2.995973 4.258813 1.424178 0.000000 2.522355 4.391198 2.880866 2.417691 1.422789 0.000000 1.432512 5.375335 2.952717 3.710668 2.436783 1.409234 0.000000 4.251673 2.916708 5.321486 2.499692 1.419364 2.469822 2.824562 0.000000 2.375689 5.354139 4.333496 4.256943 2.834417 2.463729 1.412736 2.462612 0.000000 3.681208 4.281846 5.327599 3.766213 2.437092 2.825599 2.425705 1.412127 1.408945 0.000000 6.271686 1.264992 6.205009 1.399198 2.547071 3.766929 4.971848 3.078389 5.283472 4.484963 0.000000 7.335981 2.456202 6.822593 2.450801 3.838970 4.823216 6.156060 4.579742 6.661606 5.973412 1.529588 0.000000 1.408966 7.446702 1.249909 5.342970 4.474356 3.057731 2.523751 5.259035 3.722118 4.934231 6.737879 7.567320 0.000000 2.389174 8.922757 2.460237 6.852576 5.933966 4.533363 3.777132 6.594985 4.723935 6.065403 8.245387 9.075808 1.513074 0.000000 2.790720 4.903938 2.181479 2.640473 2.196811 1.092176 2.173084 3.464383 3.448350 3.917703 4.035952 4.783596 2.783830 4.292745 0.000000 5.342067 2.200680 6.331261 2.744541 2.174675 3.452149 3.915055 1.090583 3.456162 2.191247 2.787380 4.309193 6.333702 7.683455 4.360116 0.000000 2.539762 6.377008 4.807106 5.349369 3.927446 3.443619 2.169216 3.461709 1.093253 2.194671 6.365542 7.753894 3.946698 4.625319 4.335235 4.374205 0.000000 4.542153 4.718070 6.360881 4.659388 3.427880 3.920707 3.418836 2.167111 2.166932 1.095109 5.167672 6.692391 5.869633 6.883021 5.012806 2.517400 2.526062 0.000000 4.940729 3.223608 4.330832 1.023255 2.076554 2.512150 3.917198 3.377729 4.748950 4.513644 2.064137 2.505643 5.067559 6.573200 2.285072 3.748450 5.815934 5.487856 0.000000 7.380107 3.181605 6.665315 2.756182 4.127982 4.934286 6.293654 5.009286 6.920270 6.354226 2.189138 1.105843 7.488740 8.974471 4.750482 4.858226 8.004391 7.133173 2.557131 0.000000 8.305784 2.562983 7.903321 3.368493 4.671465 5.783470 7.065270 5.180356 7.431903 6.592467 2.148441 1.099179 8.612200 10.124080 5.833331 4.695623 8.513453 7.185715 3.574642 1.792379 0.000000 7.386914 3.181310 6.672084 2.758343 4.131522 4.939607 6.299536 5.011817 6.925568 6.358056 2.189667 1.105907 7.495866 8.982072 4.756268 4.858555 8.010113 7.136465 2.560115 1.790448 1.792255 0.000000 2.409324 9.176499 3.338245 7.269337 6.189009 4.865407 3.832252 6.624878 4.474692 5.875894 8.632268 9.601776 2.171722 1.098640 4.859333 7.710860 4.129576 6.559453 7.131727 9.562715 10.612187 9.570683 0.000000 3.133926 9.441020 2.790978 7.320707 6.489348 5.090104 4.450302 7.216874 5.433231 6.745458 8.710167 9.457540 2.146678 1.103987 4.741349 8.294105 5.355457 7.575501 6.968354 9.230460 10.518343 9.408647 1.801866 0.000000 3.132708 9.441949 2.791921 7.321065 6.488929 5.089746 4.449152 7.215762 5.431555 6.743887 8.711348 9.459889 2.146615 1.103987 4.741753 8.292815 5.353401 7.573638 6.969110 9.403635 10.521303 9.240440 1.801901 1.777207 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3840971 0.3286085 0.2664582</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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5671 NPrTT= 29247 LenC2= 5103 LenP2D= 17155.</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= 162 RedAO= T EigKep= 6.18D-04 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25.</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">-666.921757380788</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.836826444548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.084930936241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.148437126682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.311610682134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.191714939047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043277812365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.259790183552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068075244504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.264483633565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004693450014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.265259274155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000775640589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.265344511582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085237427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.265355329320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010817738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.265368829080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013499760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.265368664746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000164334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.265369021563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000356817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.265369052648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.265369074014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.265369075525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.265369075553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.265369075557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.265369075570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-667.265369076</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.648761459796e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.235724901899e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.065315458554e+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=89430774.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99276 IEndB=       99276 NGot=   939524096 MDV=   852258615</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258615 LenY=   852231930</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=  13203 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">7.61623917e-01 -8.13234245e-01 5.15513965e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010376115 0.009339729 -0.000971457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030935189 0.066777981 -0.004841992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034261299 -0.064915563 0.005923032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002038576 0.003909612 -0.000275422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008696534 -0.011682275 0.001090943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008973105 -0.007330743 0.000779132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004608605 0.007348304 -0.000654345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016245485 0.009760251 -0.000503210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001474677 0.002223424 -0.000140941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001590655 0.009518103 -0.000823979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039226775 -0.058915794 0.004015997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016652854 -0.009145123 0.001057798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032867909 0.053079792 -0.004946926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022672391 -0.001012147 -0.000345815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000970212 0.000560891 -0.000022579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003695773 -0.003061581 0.000243333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004867201 0.001434427 -0.000206487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000812632 0.002292999 -0.000170047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002563544 0.000794456 -0.000026005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003293702 -0.002851242 -0.003504838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002472465 0.002162784 -0.000222618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003437300 -0.002261112 0.003794667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004496057 -0.001915725 0.000232640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000504629 -0.003112614 -0.000451977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000484100 -0.002998835 0.000971094</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066777981</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017114762</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">-667.277654615936</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.277677025572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022409636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.277676728493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000297079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.277677167219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000438726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.277677222282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.277677236323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.277677236783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.277677236827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.277677236825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-667.277677237</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">6.641430154782e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.211478877045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.053587196549e+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=89430774.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99276 IEndB=       99276 NGot=   939524096 MDV=   852258615</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258615 LenY=   852231930</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=  13203 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="162">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="162">O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="162">-18.827307 -18.775058 -18.743811 -14.048738 -10.048501 -10.014471 -9.980461 -9.964319 -9.916996 -9.915384 -9.914778 -9.911505 -9.909608 -9.903899 -1.024542 -0.957089 -0.953599 -0.869840 -0.783885 -0.716234 -0.701078 -0.676670 -0.663802 -0.597671 -0.581904 -0.550950 -0.503902 -0.479343 -0.451315 -0.448762 -0.431723 -0.426103 -0.423687 -0.412783 -0.397702 -0.390778 -0.374853 -0.370633 -0.366957 -0.353973 -0.352797 -0.341237 -0.325979 -0.325147 -0.317798 -0.301055 -0.269215 -0.239310 -0.225093 -0.209295 -0.201525 -0.069448 -0.056707 -0.031165 -0.006268 0.039605 0.052661 0.090997 0.099834 0.100494 0.116159 0.127486 0.128762 0.140048 0.141629 0.149460 0.152098 0.164735 0.169858 0.174468 0.182168 0.186695 0.212307 0.219822 0.237469 0.241175 0.246413 0.250336 0.260283 0.260676 0.282188 0.283174 0.286219 0.295562 0.301729 0.310114 0.320661 0.345699 0.349915 0.351649 0.359896 0.364800 0.379674 0.382099 0.395516 0.403462 0.411717 0.413035 0.418686 0.454202 0.469447 0.482617 0.492358 0.507700 0.519662 0.539698 0.565239 0.572759 0.602204 0.615573 0.648279 0.651632 0.666963 0.677693 0.704358 0.707605 0.761376 0.763954 0.788021 0.790076 0.815180 0.838593 0.851991 0.875853 0.902825 0.914924 0.939265 0.952229 0.989750 1.026538 1.031880 1.043060 1.045353 1.065092 1.076859 1.121828 1.130622 1.168637 1.193750 1.228614 1.236458 1.321597 1.343713 1.407852 1.459641 1.639156 1.666514 1.695915 22.275531 22.354729 22.405112 22.542389 22.558150 22.598459 22.604921 22.642902 22.694380 22.767966 31.486938 41.497424 41.510145 41.537412</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1029.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-20T19:28:26.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.281069 -0.216796 -0.201829 -0.473662 0.520284 -0.568657 0.386585 -0.373255 -0.436590 -0.181740 0.230015 -0.818660 0.263242 -0.780644 0.299196 0.310939 0.261050 0.232450 0.312048 0.243417 0.264227 0.243431 0.268468 0.248775 0.248775</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="162">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="162">1.13235 0.85931 0.95028 0.88700 1.08015 1.12024 1.23349 0.28843 0.26440 0.47332 1.13252 0.85920 0.97372 0.86232 1.26973 1.09353 1.01441 0.40665 0.25661 0.38649 1.13253 0.85918 0.97589 0.85763 1.23930 1.12550 1.01545 0.35498 0.29657 0.37891 1.15915 0.83111 0.82441 0.74769 0.97410 0.98089 1.16377 0.09240 0.19146 0.48301 1.17440 0.81404 0.76612 0.31504 0.86386 0.89992 0.80222 -0.14395 -0.21853 0.20037 1.17426 0.81405 0.74132 0.58492 0.89290 0.95224 0.80834 0.09681 0.22377 0.26643 1.17447 0.81400 0.77487 0.31510 0.74914 0.94319 0.83365 -0.06245 -0.13186 0.20384 1.17434 0.81409 0.75049 0.56330 0.96982 0.88857 0.77024 0.14333 0.07083 0.23313 1.17434 0.81411 0.74896 0.55846 0.94059 0.90196 0.78779 0.13431 0.11533 0.24748 1.17441 0.81412 0.75590 0.53093 0.91147 0.94447 0.74864 -0.08198 0.13235 0.24602 1.17458 0.81419 0.79400 0.24686 0.84284 0.89481 0.72940 0.09633 0.03197 0.16284 1.17419 0.81430 0.72482 0.72620 0.92810 0.88625 0.92515 0.23696 0.18013 0.20254 1.17471 0.81402 0.81464 0.23665 0.91741 0.78172 0.71575 0.03482 0.07978 0.16166 1.17417 0.81434 0.72811 0.71737 0.84710 0.96081 0.93882 0.13481 0.22586 0.21577 0.50492 0.19831 0.50470 0.18289 0.51135 0.23143 0.51512 0.25298 0.49695 0.18520 0.50496 0.25685 0.50491 0.22631 0.50491 0.25675 0.50627 0.23364 0.50239 0.24681 0.50239 0.24679</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.288972 -0.255177 -0.235941 -0.447988 0.526498 -0.555057 0.386061 -0.378136 -0.423333 -0.176347 0.212187 -0.798639 0.268852 -0.757165 0.296767 0.312406 0.257214 0.231899 0.317851 0.238187 0.268781 0.238339 0.260088 0.250803 0.250823</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.41570657e-01 -7.57145896e-01 4.34531792e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3932 -1.9245 0.1104</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0730</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.5171 -77.1100 -83.7275</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.5054 -1.3964 -0.6213</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.2678 1.6749 -4.9426 12.5054 -1.3964 -0.6213</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">124.0725 49.2841 20.0061 -17.2681 -53.1510 8.2816 6.2434 -0.1898 2.4262 1.9177</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3735.7008 -1005.6352 -107.7054 149.5935 11.1125 117.7126 27.8236 32.0266 39.0567 -794.4672 -665.7292 -195.7926 12.5779 5.0522 12.1164</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">-667.2776772</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.863E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.988E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.4295076,1.2452215,-3.6747291,9.2974373,-1.0381965,-0.4619178</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H11N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9415707 -0.7571459 0.0434532</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.7333341"
                        y3="0.15996257"
                        z3="-0.14732189">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000009176 -0.000056338 0.000011357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000038399 -0.000045461 0.000005835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000071982 -0.000150505 0.000014164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000113584 -0.000010863 -0.000002340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000039290 -0.000006183 -0.000003834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007716 -0.000003625 -0.000000632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000013204 0.000058841 0.000001311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001053 -0.000018639 0.000005987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000018513 -0.000010759 0.000006276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000021608 -0.000009855 0.000002954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000123450 0.000062358 -0.000006413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000010493 0.000012740 -0.000009977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000056722 0.000192597 -0.000035798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000033573 -0.000023949 0.000002373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004176 -0.000004442 -0.000000588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000011404 0.000014994 0.000002330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009437 0.000003051 0.000006414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001064 0.000000843 0.000007200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000015182 0.000001025 -0.000002650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007852 0.000004480 -0.000010787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011718 -0.000010958 -0.000004407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004430 0.000004765 0.000002525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001156 0.000000738 0.000001741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000012987 -0.000004470 0.000002319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007979 -0.000000384 0.000004640</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.02292869"
                        y3="0.58353633"
                        z3="-0.05272998"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.49723294"
                        y3="-2.17695697"
                        z3="0.05008103"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.11227076"
                        y3="-0.78263326"
                        z3="0.02665078"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.05602643"
                        y3="0.16761829"
                        z3="-0.07159347"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.26630657"
                        y3="-0.35724955"
                        z3="-0.05489283"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.35132169"
                        y3="0.53695682"
                        z3="-0.15016671"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.27932539"
                        y3="1.56499852"
                        z3="-0.18140933"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.15455552"
                        y3="1.93152338"
                        z3="-0.2610304"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.16445706"
                        y3="2.42663591"
                        z3="-0.27496427"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.49402718"
                        y3="-0.56245894"
                        z3="0.03190109"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.3166303"
                        y3="-1.8466247"
                        z3="0.1497193"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.21684618"
                        y3="-1.15974027"
                        z3="-0.04839966"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.72956627"
                        y3="-1.15101853"
                        z3="-0.07994251"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.44735956"
                        y3="-1.43100359"
                        z3="0.02949202"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.30086739"
                        y3="1.94674001"
                        z3="-0.19120297"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.02325347"
                        y3="2.59136028"
                        z3="-0.33301375"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.33141209"
                        y3="3.50558223"
                        z3="-0.36019578"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.8130173"
                        y3="-1.75832257"
                        z3="0.10101145"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.11677056"
                        y3="-2.53103432"
                        z3="-0.69557804"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.38294646"
                        y3="-1.57992134"
                        z3="0.14394767"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.09022296"
                        y3="-2.38518302"
                        z3="1.08872173"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.12496398"
                        y3="-0.13029647"
                        z3="-0.17372946"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.07904416"
                        y3="-1.7663807"
                        z3="-0.9272807"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.11501811"
                        y3="-1.6176901"
                        z3="0.84332968"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11NO3/c1-7(12)11-9-4-3-5-10(6-9)14-8(2)13/h3-6,11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,10,8,9,6,11,13,5,7,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:25OO1O1NC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s5;s7;s8s9;s2s4;s11;s1s3;s13;s6;s8;s9;s10;s4;s12;s12;s12;s14;s14;s14;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231988</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Dec-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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H11NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.73333"
                        y3="0.15996"
                        z3="-0.14732"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.02293"
                        y3="0.58354"
                        z3="-0.05273"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.49723"
                        y3="-2.17696"
                        z3="0.05008"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.11227"
                        y3="-0.78263"
                        z3="0.02665"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.05603"
                        y3="0.16762"
                        z3="-0.07159"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.26631"
                        y3="-0.35725"
                        z3="-0.05489"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.35132"
                        y3="0.53696"
                        z3="-0.15017"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.27933"
                        y3="1.5650"
                        z3="-0.18141"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.15456"
                        y3="1.93152"
                        z3="-0.26103"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.16446"
                        y3="2.42664"
                        z3="-0.27496"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.49403"
                        y3="-0.56246"
                        z3="0.0319"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.31663"
                        y3="-1.84663"
                        z3="0.14972"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.21685"
                        y3="-1.15974"
                        z3="-0.0484"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.72957"
                        y3="-1.15102"
                        z3="-0.07994"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.44736"
                        y3="-1.4310"
                        z3="0.02949"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.30087"
                        y3="1.94674"
                        z3="-0.1912"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.02325"
                        y3="2.59136"
                        z3="-0.33301"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.33141"
                        y3="3.50558"
                        z3="-0.3602"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.81302"
                        y3="-1.75832"
                        z3="0.10101"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.11677"
                        y3="-2.53103"
                        z3="-0.69558"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.38295"
                        y3="-1.57992"
                        z3="0.14395"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.09022"
                        y3="-2.38518"
                        z3="1.08872"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.12496"
                        y3="-0.1303"
                        z3="-0.17373"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.07904"
                        y3="-1.76638"
                        z3="-0.92728"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.11502"
                        y3="-1.61769"
                        z3="0.84333"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
               </bondArray>
               <formula concise="C10H11NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</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/C10H11NO3/c1-7(12)11-9-4-3-5-10(6-9)14-8(2)13/h3-6,11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,10,8,9,6,11,13,5,7,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:25OO1O1NC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s5;s7;s8s9;s2s4;s11;s1s3;s13;s6;s8;s9;s10;s4;s12;s12;s12;s14;s14;s14;/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-21006.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=000231988-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000231988</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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">0.000179 0.000050 0.010676 0.003231</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">-7.822011e-07</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">826.4709877796</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">380</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.733334"
                                 y3="0.159963"
                                 z3="-0.147322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.022929"
                                 y3="0.583536"
                                 z3="-0.05273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.497233"
                                 y3="-2.176957"
                                 z3="0.050081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.112271"
                                 y3="-0.782633"
                                 z3="0.026651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.056026"
                                 y3="0.167618"
                                 z3="-0.071593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.266307"
                                 y3="-0.35725"
                                 z3="-0.054893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.351322"
                                 y3="0.536957"
                                 z3="-0.150167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.279325"
                                 y3="1.564999"
                                 z3="-0.181409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.154556"
                                 y3="1.931523"
                                 z3="-0.26103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.164457"
                                 y3="2.426636"
                                 z3="-0.274964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.494027"
                                 y3="-0.562459"
                                 z3="0.031901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.31663"
                                 y3="-1.846625"
                                 z3="0.149719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.216846"
                                 y3="-1.15974"
                                 z3="-0.0484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.729566"
                                 y3="-1.151019"
                                 z3="-0.079943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.44736"
                                 y3="-1.431004"
                                 z3="0.029492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.300867"
                                 y3="1.94674"
                                 z3="-0.191203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.023253"
                                 y3="2.59136"
                                 z3="-0.333014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.331412"
                                 y3="3.505582"
                                 z3="-0.360196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.813017"
                                 y3="-1.758323"
                                 z3="0.101011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.116771"
                                 y3="-2.531034"
                                 z3="-0.695578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.382946"
                                 y3="-1.579921"
                                 z3="0.143948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.090223"
                                 y3="-2.385183"
                                 z3="1.088722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.124964"
                                 y3="-0.130296"
                                 z3="-0.173729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.079044"
                                 y3="-1.766381"
                                 z3="-0.927281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.115018"
                                 y3="-1.61769"
                                 z3="0.84333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H11NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11NO3/c1-7(12)11-9-4-3-5-10(6-9)14-8(2)13/h3-6,11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,10,8,9,6,11,13,5,7,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:25OO1O1NC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s5;s7;s8s9;s2s4;s11;s1s3;s13;s6;s8;s9;s10;s4;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 6.770188 0.000000 2.357097 7.081201 0.000000 4.939498 2.350177 4.815830 0.000000 3.790124 2.995973 4.258813 1.424178 0.000000 2.522355 4.391199 2.880865 2.417692 1.422789 0.000000 1.432512 5.375336 2.952717 3.710668 2.436783 1.409234 0.000000 4.251673 2.916709 5.321486 2.499693 1.419365 2.469823 2.824562 0.000000 2.375688 5.354139 4.333495 4.256943 2.834417 2.463729 1.412736 2.462612 0.000000 3.681208 4.281847 5.327599 3.766213 2.437092 2.825599 2.425705 1.412127 1.408945 0.000000 6.271686 1.264992 6.205009 1.399198 2.547071 3.766929 4.971848 3.078390 5.283472 4.484963 0.000000 7.335981 2.456202 6.822593 2.450801 3.838970 4.823216 6.156060 4.579743 6.661606 5.973412 1.529588 0.000000 1.408966 7.446702 1.249909 5.342970 4.474355 3.057730 2.523751 5.259035 3.722117 4.934231 6.737879 7.567319 0.000000 2.389175 8.922757 2.460237 6.852576 5.933966 4.533363 3.777132 6.594984 4.723934 6.065403 8.245386 9.075807 1.513074 0.000000 2.790720 4.903939 2.181479 2.640474 2.196811 1.092176 2.173084 3.464384 3.448350 3.917703 4.035952 4.783597 2.783829 4.292745 0.000000 5.342067 2.200681 6.331260 2.744541 2.174675 3.452149 3.915055 1.090582 3.456162 2.191247 2.787380 4.309193 6.333701 7.683455 4.360116 0.000000 2.539761 6.377008 4.807106 5.349369 3.927445 3.443619 2.169216 3.461708 1.093253 2.194671 6.365541 7.753893 3.946697 4.625319 4.335235 4.374204 0.000000 4.542153 4.718070 6.360881 4.659388 3.427880 3.920708 3.418836 2.167110 2.166933 1.095109 5.167672 6.692391 5.869632 6.883021 5.012806 2.517399 2.526062 0.000000 4.940728 3.223608 4.330832 1.023256 2.076554 2.512150 3.917198 3.377730 4.748950 4.513645 2.064137 2.505643 5.067558 6.573200 2.285073 3.748450 5.815934 5.487856 0.000000 7.380108 3.181604 6.665315 2.756182 4.127983 4.934287 6.293654 5.009287 6.920270 6.354226 2.189138 1.105842 7.488740 8.974471 4.750483 4.858226 8.004391 7.133173 2.557131 0.000000 8.305783 2.562982 7.903321 3.368492 4.671465 5.783470 7.065270 5.180356 7.431903 6.592466 2.148441 1.099179 8.612199 10.124079 5.833330 4.695623 8.513452 7.185715 3.574642 1.792378 0.000000 7.386914 3.181310 6.672084 2.758343 4.131522 4.939607 6.299537 5.011818 6.925568 6.358056 2.189667 1.105908 7.495866 8.982072 4.756268 4.858555 8.010113 7.136465 2.560116 1.790448 1.792255 0.000000 2.409324 9.176500 3.338245 7.269337 6.189008 4.865406 3.832252 6.624877 4.474691 5.875893 8.632268 9.601776 2.171722 1.098640 4.859333 7.710859 4.129576 6.559453 7.131727 9.562716 10.612187 9.570683 0.000000 3.133926 9.441020 2.790978 7.320707 6.489348 5.090103 4.450301 7.216874 5.433230 6.745459 8.710167 9.457540 2.146678 1.103987 4.741349 8.294104 5.355457 7.575501 6.968354 9.230460 10.518343 9.408647 1.801867 0.000000 3.132708 9.441949 2.791921 7.321065 6.488928 5.089746 4.449151 7.215762 5.431554 6.743887 8.711348 9.459889 2.146615 1.103987 4.741752 8.292814 5.353401 7.573638 6.969109 9.403636 10.521303 9.240440 1.801901 1.777207 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H11NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.747585"
                                 y3="0.408361"
                                 z3="0.001115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.021434"
                                 y3="0.534208"
                                 z3="0.00192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.611654"
                                 y3="-1.944812"
                                 z3="-0.001778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.053894"
                                 y3="-0.751131"
                                 z3="-0.003107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.039151"
                                 y3="0.248157"
                                 z3="-0.002406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.304608"
                                 y3="-0.219436"
                                 z3="-0.001853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.350514"
                                 y3="0.725032"
                                 z3="-0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.322077"
                                 y3="1.639037"
                                 z3="-0.001891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.094232"
                                 y3="2.114326"
                                 z3="0.001155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.244942"
                                 y3="2.552206"
                                 z3="0.000192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.443925"
                                 y3="-0.591263"
                                 z3="0.000286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.210871"
                                 y3="-1.914678"
                                 z3="0.002655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.287186"
                                 y3="-0.893182"
                                 z3="0.000181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.79836"
                                 y3="-0.817395"
                                 z3="0.00194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.531468"
                                 y3="-1.287791"
                                 z3="-0.002432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.359173"
                                 y3="1.976379"
                                 z3="-0.003492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.934022"
                                 y3="2.814291"
                                 z3="0.002803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.457935"
                                 y3="3.626402"
                                 z3="0.000925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.713127"
                                 y3="-1.715979"
                                 z3="-0.003903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.96787"
                                 y3="-2.518533"
                                 z3="0.896632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.287685"
                                 y3="-1.694122"
                                 z3="0.007221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.975637"
                                 y3="-2.518058"
                                 z3="-0.893799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.149804"
                                 y3="0.223512"
                                 z3="0.005144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.187806"
                                 y3="-1.345948"
                                 z3="0.889493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.189543"
                                 y3="-1.341124"
                                 z3="-0.887707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H11NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11NO3/c1-7(12)11-9-4-3-5-10(6-9)14-8(2)13/h3-6,11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,10,8,9,6,11,13,5,7,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:25OO1O1NC3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s5;s7;s8s9;s2s4;s11;s1s3;s13;s6;s8;s9;s10;s4;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3840971 0.3286085 0.2664582</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= 5671 NPrTT= 29247 LenC2= 5103 LenP2D= 17155.</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= 162 RedAO= T EigKep= 6.18D-04 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 158 158 158 159 159 MxSgAt= 25 MxSgA2= 25.</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">-666.927666626139</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.739421678280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.188244947859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.145006719210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.405585040931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.225546908872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080540189661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.266298825621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040751916749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.275898369938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009599544317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.277505942243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001607572305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.277607395328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101453084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.277623848645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016453317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.277698866757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075018112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.277698583171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000283586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.277699097780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000514609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.277699121100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.277699146964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.277699149573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.277699149638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.277699149644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.277699149638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-667.277699150</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.641428907688e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.211478630038e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.053587052340e+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=89431042.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99544 IEndB=       99544 NGot=   939524096 MDV=   852258347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258347 LenY=   852231662</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=  13203 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 939523680 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=89339008.</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= 13203 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 7.26D-15 1.28D-09 XBig12= 3.63D+02 1.29D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 1.41D+02 2.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 5.16D-01 7.17D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 1.95D-04 1.40D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 2.69D-08 2.24D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 2.94D-12 3.25D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 9.14D-16 3.39D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 366 with 78 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 131.29 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">191.731 -0.647 141.186 -0.016 0.044 60.949</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">320.632 6.694 294.274 -0.042 0.193 91.397</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">PT970.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-20T19:32:40.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-18.82730 -18.77505 -18.74382 -14.04874 -10.04849 -10.01448 -9.98047 -9.96432 -9.91699 -9.91539 -9.91479 -9.91151 -9.90961 -9.90391 -1.02454 -0.95710 -0.95359 -0.86984 -0.78389 -0.71623 -0.70108 -0.67667 -0.66380 -0.59767 -0.58191 -0.55095 -0.50390 -0.47934 -0.45131 -0.44876 -0.43172 -0.42610 -0.42369 -0.41279 -0.39770 -0.39078 -0.37485 -0.37063 -0.36696 -0.35397 -0.35280 -0.34124 -0.32598 -0.32515 -0.31779 -0.30106 -0.26922 -0.23930 -0.22509 -0.20930 -0.20153</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="111">-0.06945 -0.05671 -0.03117 -0.00627 0.03960 0.05266 0.09099 0.09983 0.10049 0.11615 0.12749 0.12877 0.14004 0.14163 0.14947 0.15211 0.16475 0.16984 0.17446 0.18216 0.18670 0.21230 0.21981 0.23746 0.24119 0.24641 0.25034 0.26024 0.26066 0.28216 0.28317 0.28621 0.29556 0.30169 0.31009 0.32067 0.34571 0.34992 0.35167 0.35988 0.36480 0.37963 0.38209 0.39551 0.40346 0.41172 0.41303 0.41865 0.45422 0.46943 0.48263 0.49236 0.50769 0.51966 0.53970 0.56526 0.57275 0.60221 0.61560 0.64826 0.65167 0.66699 0.67770 0.70435 0.70761 0.76136 0.76395 0.78800 0.79007 0.81517 0.83860 0.85199 0.87585 0.90282 0.91490 0.93926 0.95223 0.98975 1.02655 1.03186 1.04306 1.04535 1.06510 1.07682 1.12182 1.13057 1.16859 1.19374 1.22862 1.23644 1.32157 1.34370 1.40785 1.45966 1.63917 1.66652 1.69593 22.27553 22.35474 22.40510 22.54238 22.55814 22.59847 22.60491 22.64290 22.69437 22.76796 31.48693 41.49743 41.51015 41.53740</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O N C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.289021 -0.255126 -0.236026 -0.447920 0.526481 -0.555149 0.386109 -0.378116 -0.423390 -0.176346 0.212044 -0.798629 0.269001 -0.757151 0.296792 0.312410 0.257257 0.231914 0.317840 0.238198 0.268781 0.238342 0.260080 0.250800 0.250822</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.289021 -0.255126 -0.236026 -0.130079 0.526481 -0.258356 0.386109 -0.065706 -0.166133 0.055569 0.212044 -0.053307 0.269001 0.004552</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.73120411e-01 -7.17255421e-01 2.66079969e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.91730562e+02 -6.46900546e-01 1.41186134e+02 -1.61576676e-02 4.39155003e-02 6.09490786e+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">-74.0938 -72.1491 -5.9160 -0.0007 0.0005 0.0007 3.5967 10.2190 38.9647</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="69">-74.0890 -72.1435 38.8800 50.1934 88.7045 99.2790 99.5126 184.9201 253.3963 262.2717 263.2414 320.5157 335.7344 396.9276 452.5289 505.6076 523.7870 557.7389 576.1876 608.0416 649.2126 652.2443 659.8875 698.5563 750.9993 805.5717 839.2340 899.5581 904.3441 920.1170 961.3788 982.3889 995.4256 997.2356 1012.7316 1032.1650 1045.0615 1087.1317 1131.7636 1175.5378 1178.0757 1224.5098 1268.3295 1307.3262 1378.0260 1382.8905 1385.4554 1409.9992 1451.0019 1453.9124 1458.0477 1468.6214 1480.7416 1518.7211 1602.3106 1609.5142 1635.3997 1645.4960 2988.8012 3008.4419 3073.8338 3094.7314 3137.1810 3144.6480 3146.5859 3177.4249 3179.9432 3202.1733 3521.3293</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">1.0604 1.0527 5.7797 5.5929 3.6799 4.7315 4.2539 5.7236 3.8024 5.4231 5.5122 4.7193 4.0401 5.1998 3.0463 4.4305 4.2389 3.2548 3.2465 2.6770 5.8941 6.6110 1.4245 2.2070 6.2179 1.4032 5.4762 5.6351 1.5347 1.3764 3.0129 5.3687 1.3139 1.8291 2.0095 1.6577 1.6038 1.5242 1.9454 1.3733 2.3890 3.2150 2.1220 1.5525 1.3075 3.4389 1.2744 3.3954 1.1191 1.0659 1.0456 1.0465 2.8123 2.0135 6.3101 6.0991 5.0527 10.8754 1.0384 1.0369 1.0984 1.0972 1.0980 1.1009 1.0888 1.0953 1.0928 1.0955 1.0766</array>
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