<?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-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000158278</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="2.7670" y3="1.5022" z3="0.4392"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.5858"
                        y3="-0.7631"
                        z3="0.3654"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.6463"
                        y3="0.1334"
                        z3="-0.9402"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.3168"
                        y3="-1.1350"
                        z3="1.2116"/>
                  <atom elementType="C" id="a5" x3="1.8049" y3="0.6166" z3="0.0623"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.2725"
                        y3="-0.6770"
                        z3="0.0200"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3470"
                        y3="-0.1232"
                        z3="-0.6209"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.4979"
                        y3="0.9268"
                        z3="-0.2530"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.4589"
                        y3="-1.7318"
                        z3="-0.3397"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1307"
                        y3="-1.4448"
                        z3="-0.6641"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.8926"
                        y3="0.6210"
                        z3="0.6307"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.2634"
                        y3="1.2476"
                        z3="-0.2986"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.7646"
                        y3="1.0143"
                        z3="-0.2014"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.0722"
                        y3="-0.1871"
                        z3="0.5886"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.1801"
                        y3="1.9628"
                        z3="-0.2295"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.8311"
                        y3="-2.7494"
                        z3="-0.3718"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.5366"
                        y3="-2.2536"
                        z3="-0.9513"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.2370"
                        y3="0.7117"
                        z3="1.6673"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.7021"
                        y3="0.9354"
                        z3="-0.0380"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.8740"
                        y3="1.3933"
                        z3="0.7183"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.0745"
                        y3="2.1503"
                        z3="-0.8910"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.1796"
                        y3="0.8863"
                        z3="-1.2079"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.2463"
                        y3="1.8898"
                        z3="0.2468"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <formula concise="C 10 H 9 N 1 O 3"/>
               <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/C10H9NO3/c11-4-1-5-12-8-2-3-9-10(6-8)14-7-13-9/h2-3,6H,1,5,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,9,14,12,8,11,7,6,5,4,3,2,1/CRV:2.3,3.3,4.2,6.3,8.3,9.3,10.3,11.1/rA:23OOON1C3C3C3C3C3C3CCCC2HHHHHHHHH/rB:;;;s1;s2s5;s3;s5s7;s6;s7s9;s1s2;s3;s12;s4s13;s8;s9;s10;s11;s11;s12;s12;s13;s13;/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-3222.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=000158278.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000158278</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 3 3 4 5 5 6 7 7 8 9 9 10 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">5 11 6 11 7 12 14 6 8 9 8 10 15 10 16 17 18 19 13 20 21 14 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.3609 1.4423 1.3607 1.4423 1.3623 1.4262 1.1604 1.3762 1.3798 1.3798 1.397 1.4059 1.0839 1.397 1.084 1.0872 1.0961 1.096 1.5223 1.0986 1.0961 1.4704 1.0962 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">5 6 7 1 1 6 2 2 5 3 3 8 5 5 7 6 6 10 7 7 9 1 1 1 2 2 18 3 3 3 13 13 20 12 12 12 14 14 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">11 11 12 6 8 8 5 9 9 8 10 10 7 15 15 10 16 16 9 17 17 2 18 19 18 19 19 13 20 21 20 21 21 14 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">101.0064 101.0273 117.0258 112.3342 125.9198 121.7459 112.3107 125.9376 121.7517 119.7986 119.5971 120.6043 117.6504 119.1863 123.1453 117.6502 121.5253 120.8245 120.5975 119.9264 119.4762 113.3215 108.6771 108.6712 108.6756 108.6724 108.7354 109.6147 111.51 109.0075 108.1046 109.3088 109.2657 111.4575 109.4265 109.7156 108.5845 109.9547 107.6133</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0927</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9809</scalar>
                     </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">11 11 5 5 5 11 11 6 6 6 12 12 7 7 7 1 1 8 8 1 1 6 6 2 2 5 5 3 3 10 10 3 3 8 8 6 6 16 16 3 3 3 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">5 5 11 11 11 6 6 11 11 11 7 7 12 12 12 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">6 8 2 18 19 5 9 1 18 19 8 10 13 20 21 2 9 2 9 7 15 7 15 10 16 10 16 5 15 5 15 9 17 9 17 7 17 7 17 14 22 23 14 22 23 14 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">-0.0507 -179.9916 0.0735 -120.8447 120.9835 0.0327 179.9983 -0.0669 120.8522 -120.9761 -29.9508 150.0024 -152.4739 -32.8013 87.9201 0.0124 -179.9548 179.9561 -0.0111 179.9327 1.4321 -0.003 -178.5036 -179.9392 0.0367 0.0233 179.9992 179.9566 -1.6068 0.0039 178.4405 -179.9439 0.0077 0.0089 179.9605 -0.0221 -179.9739 -179.9981 0.0501 60.7092 -59.4053 -177.2595 -61.029 178.8565 61.0023 -179.8696 60.0158 -57.8384</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">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5253 NPrTT= 27349 LenC2= 4778 LenP2D= 16542.</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= 158 RedAO= T EigKep= 3.90D-04 NBF= 158</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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 11 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="63">0.00311 0.00350 0.01326 0.01738 0.02069 0.02106 0.02154 0.02188 0.02239 0.02249 0.02275 0.02337 0.02344 0.05059 0.05571 0.05788 0.06156 0.07083 0.07514 0.08062 0.09460 0.10954 0.11664 0.11923 0.13494 0.15610 0.15848 0.16000 0.16045 0.16162 0.21591 0.22573 0.22838 0.23386 0.24196 0.24674 0.24986 0.29127 0.30345 0.30736 0.33762 0.34015 0.34084 0.34123 0.34228 0.34297 0.35152 0.35534 0.35622 0.35942 0.37297 0.38301 0.39623 0.41038 0.43390 0.45529 0.46059 0.48025 0.48614 0.49783 0.53105 0.54063 1.26377</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.04830738D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00177450 0.00000268 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000181 0.00000013 0.00000013</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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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">2.67555 2.81885 2.68680 2.80652 2.66629 2.76537 2.25359 2.65868 2.64246 2.64222 2.69358 2.67666 2.06318 2.67922 2.06460 2.06554 2.08555 2.08666 2.90737 2.09420 2.09674 2.78462 2.08898 2.09118 1.84001 1.83958 2.05543 1.93174 2.20918 2.14226 1.93001 2.23389 2.11927 2.15251 2.00697 2.12369 2.02449 2.10546 2.15324 2.04720 2.12015 2.11582 2.10946 2.06661 2.10711 1.88319 1.89856 1.89823 1.90565 1.90585 1.97042 1.85587 1.93036 1.92665 1.93817 1.90709 1.90534 1.97643 1.90148 1.90540 1.90215 1.89825 1.87765 3.14883 3.15044 0.01199 -3.13230 -0.02021 -2.08550 2.04513 -0.01381 3.13324 0.02083 2.08157 -2.03962 -0.04703 3.10114 -3.11260 -1.00661 1.10395 0.00115 3.13770 -3.13787 -0.00132 -3.13819 0.00331 0.00041 -3.14128 3.13653 -0.00147 0.00093 -3.13707 -3.13376 0.00793 0.00082 -3.14067 3.13394 -0.01280 -0.00119 3.13525 0.00029 -3.13603 3.13829 0.00197 1.18631 -0.93340 -2.97934 -0.91464 -3.03434 1.20290 -3.01739 1.14609 -0.89985</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="113">0.00011 0.00001 0.00008 0.00009 0.00010 -0.00007 -0.00016 -0.00003 -0.00010 -0.00008 0.00004 -0.00006 -0.00001 0.00005 -0.00001 -0.00001 -0.00005 -0.00004 0.00005 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00002 -0.00010 0.00008 0.00002 -0.00003 0.00007 -0.00004 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00012 -0.00003 -0.00003 -0.00003 -0.00004 0.00001 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00007 -0.00006 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="113">0.00006 -0.00007 0.00006 -0.00001 -0.00009 -0.00022 0.00004 0.00012 -0.00010 -0.00008 0.00008 -0.00010 -0.00004 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00002 0.00007 -0.00005 -0.00003 0.00004 -0.00003 -0.00005 0.00007 -0.00001 -0.00004 0.00005 -0.00001 0.00004 -0.00003 0.00003 -0.00007 0.00003 -0.00006 0.00014 -0.00008 -0.00001 0.00001 0.00000 0.00002 -0.00008 0.00006 0.00010 -0.00004 -0.00007 -0.00009 -0.00008 0.00018 -0.00001 0.00012 0.00007 -0.00006 -0.00008 -0.00004 -0.00005 0.00013 -0.00018 0.00002 0.00001 0.00007 -0.00025 0.00006 -0.00001 0.00008 -0.00003 0.00004 -0.00011 -0.00006 -0.00011 0.00005 0.00001 0.00012 -0.00044 -0.00027 0.00021 0.00021 0.00028 0.00004 0.00009 -0.00004 0.00001 -0.00003 0.00014 0.00007 0.00024 -0.00002 0.00004 -0.00008 -0.00002 0.00012 -0.00005 -0.00007 -0.00024 -0.00018 -0.00020 0.00000 -0.00002 0.00007 0.00010 0.00002 0.00004 -0.00117 -0.00126 -0.00132 -0.00128 -0.00137 -0.00143 -0.00114 -0.00123 -0.00129</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="113">0.00020 0.00001 0.00013 0.00022 0.00012 -0.00023 -0.00013 -0.00008 -0.00017 -0.00011 0.00008 -0.00005 0.00001 0.00011 -0.00002 -0.00001 -0.00010 -0.00007 0.00022 0.00001 -0.00003 0.00001 -0.00008 0.00000 0.00004 0.00002 -0.00006 0.00001 -0.00012 0.00011 0.00000 -0.00004 0.00004 -0.00046 0.00039 0.00008 -0.00012 0.00036 -0.00024 -0.00006 0.00010 -0.00005 -0.00005 -0.00005 0.00010 -0.00008 0.00000 0.00004 -0.00016 -0.00003 0.00022 0.00067 0.00001 -0.00001 -0.00019 -0.00025 -0.00023 -0.00005 0.00011 0.00007 0.00001 -0.00009 -0.00005 0.00097 -0.00032 0.00049 0.00032 -0.00066 -0.00042 -0.00072 -0.00029 -0.00021 0.00058 0.00046 0.00060 0.00098 0.00001 -0.00120 -0.00101 -0.00129 -0.00013 -0.00021 0.00004 -0.00004 -0.00006 -0.00014 -0.00025 -0.00033 0.00016 -0.00004 0.00025 0.00005 -0.00070 -0.00062 0.00033 0.00042 0.00082 0.00061 -0.00014 -0.00034 -0.00016 0.00005 0.00004 0.00025 -0.00191 -0.00196 -0.00201 -0.00224 -0.00229 -0.00233 -0.00168 -0.00173 -0.00177</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="113">0.00027 -0.00006 0.00020 0.00022 0.00003 -0.00045 -0.00009 0.00004 -0.00027 -0.00019 0.00016 -0.00015 -0.00003 0.00014 -0.00002 -0.00002 -0.00013 -0.00010 0.00019 0.00003 0.00004 -0.00003 -0.00011 0.00004 0.00001 -0.00003 0.00001 -0.00001 -0.00015 0.00016 -0.00001 0.00000 0.00001 -0.00043 0.00032 0.00011 -0.00018 0.00050 -0.00032 -0.00006 0.00011 -0.00005 -0.00003 -0.00013 0.00016 0.00002 -0.00004 -0.00003 -0.00025 -0.00011 0.00039 0.00067 0.00014 0.00006 -0.00025 -0.00033 -0.00027 -0.00010 0.00024 -0.00011 0.00003 -0.00008 0.00002 0.00071 -0.00025 0.00048 0.00040 -0.00069 -0.00039 -0.00083 -0.00035 -0.00032 0.00064 0.00047 0.00072 0.00053 -0.00026 -0.00099 -0.00080 -0.00101 -0.00009 -0.00011 -0.00001 -0.00003 -0.00009 0.00000 -0.00018 -0.00009 0.00014 0.00000 0.00017 0.00003 -0.00058 -0.00067 0.00026 0.00017 0.00064 0.00041 -0.00013 -0.00036 -0.00009 0.00015 0.00006 0.00029 -0.00308 -0.00323 -0.00333 -0.00352 -0.00367 -0.00377 -0.00282 -0.00296 -0.00306</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="113">2.67582 2.81879 2.68700 2.80673 2.66632 2.76492 2.25350 2.65872 2.64219 2.64202 2.69374 2.67651 2.06314 2.67935 2.06457 2.06553 2.08542 2.08656 2.90756 2.09422 2.09678 2.78459 2.08887 2.09122 1.84001 1.83954 2.05544 1.93174 2.20903 2.14242 1.93000 2.23389 2.11929 2.15208 2.00729 2.12379 2.02430 2.10596 2.15292 2.04714 2.12027 2.11577 2.10943 2.06648 2.10727 1.88321 1.89852 1.89820 1.90541 1.90573 1.97081 1.85654 1.93050 1.92671 1.93792 1.90676 1.90507 1.97634 1.90172 1.90530 1.90218 1.89817 1.87767 3.14954 3.15018 0.01247 -3.13189 -0.02090 -2.08588 2.04430 -0.01416 3.13291 0.02147 2.08204 -2.03889 -0.04650 3.10089 -3.11358 -1.00741 1.10294 0.00106 3.13759 -3.13788 -0.00135 -3.13828 0.00331 0.00023 -3.14137 3.13667 -0.00147 0.00110 -3.13704 -3.13434 0.00726 0.00108 -3.14050 3.13458 -0.01239 -0.00132 3.13489 0.00020 -3.13589 3.13835 0.00226 1.18323 -0.93662 -2.98267 -0.91816 -3.03801 1.19913 -3.02020 1.14313 -0.90291</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">0.000161 0.000039 0.008527 0.001775</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.534146e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 3 3 4 5 5 6 7 7 8 9 9 10 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">5 11 6 11 7 12 14 6 8 9 8 10 15 10 16 17 18 19 13 20 21 14 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.4158 1.4917 1.4218 1.4851 1.4109 1.4634 1.1925 1.4069 1.3983 1.3982 1.4254 1.4164 1.0918 1.4178 1.0925 1.093 1.1036 1.1042 1.5385 1.1082 1.1095 1.4736 1.1054 1.1066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">5 6 7 1 1 6 2 2 5 3 3 8 5 5 7 6 6 10 7 7 9 1 1 1 2 2 18 3 3 3 13 13 20 12 12 12 14 14 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">11 11 12 6 8 8 5 9 9 8 10 10 7 15 15 10 16 16 9 17 17 2 18 19 18 19 19 13 20 21 20 21 21 14 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">105.4246 105.4 117.7673 110.6808 126.5766 122.7424 110.5812 127.9926 121.4254 123.3296 114.991 121.6784 115.9946 120.634 123.3714 117.2962 121.4759 121.2276 120.863 118.408 120.7284 107.8988 108.7794 108.7604 109.1859 109.1969 112.8968 106.3337 110.6016 110.3892 111.0489 109.2681 109.1679 113.2414 108.9468 109.1716 108.9849 108.7615 107.5814</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.4145</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0001</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">11 11 5 5 5 11 11 6 6 6 12 12 7 7 7 1 1 8 8 1 1 6 6 2 2 5 5 3 3 10 10 3 3 8 8 6 6 16 16 3 3 3 20 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">5 5 11 11 11 6 6 11 11 11 7 7 12 12 12 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">6 8 2 18 19 5 9 1 18 19 8 10 13 20 21 2 9 2 9 7 15 7 15 10 16 10 16 5 15 5 15 9 17 9 17 7 17 7 17 14 22 23 14 22 23 14 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">0.687 -179.4673 -1.1578 -119.4901 117.1771 -0.7915 179.5212 1.1935 119.2651 -116.8614 -2.6947 177.6825 -178.3386 -57.6746 63.2515 0.066 179.7772 -179.7867 -0.0755 -179.8049 0.1896 0.0235 -179.982 179.7099 -0.084 0.053 -179.7409 -179.5514 0.4543 0.047 -179.9474 179.5616 -0.7336 -0.0681 179.6367 0.0166 -179.6814 179.811 0.1131 67.9706 -53.4797 -170.7037 -52.4048 -173.8551 68.9208 -172.8835 65.6662</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="2.7670" y3="1.5022" z3="0.4392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.5858"
                                 y3="-0.7631"
                                 z3="0.3654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.6463"
                                 y3="0.1334"
                                 z3="-0.9402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.3168"
                                 y3="-1.1350"
                                 z3="1.2116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="1.8049" y3="0.6166" z3="0.0623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.2725"
                                 y3="-0.6770"
                                 z3="0.0200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.3470"
                                 y3="-0.1232"
                                 z3="-0.6209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.4979"
                                 y3="0.9268"
                                 z3="-0.2530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.4589"
                                 y3="-1.7318"
                                 z3="-0.3397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.1307"
                                 y3="-1.4448"
                                 z3="-0.6641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.8926"
                                 y3="0.6210"
                                 z3="0.6307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.2634"
                                 y3="1.2476"
                                 z3="-0.2986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.7646"
                                 y3="1.0143"
                                 z3="-0.2014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.0722"
                                 y3="-0.1871"
                                 z3="0.5886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.1801"
                                 y3="1.9628"
                                 z3="-0.2295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.8311"
                                 y3="-2.7494"
                                 z3="-0.3718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.5366"
                                 y3="-2.2536"
                                 z3="-0.9513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.2370"
                                 y3="0.7117"
                                 z3="1.6673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.7021"
                                 y3="0.9354"
                                 z3="-0.0380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.8740"
                                 y3="1.3933"
                                 z3="0.7183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.0745"
                                 y3="2.1503"
                                 z3="-0.8910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.1796"
                                 y3="0.8863"
                                 z3="-1.2079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.2463"
                                 y3="1.8898"
                                 z3="0.2468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9NO3/c11-4-1-5-12-8-2-3-9-10(6-8)14-7-13-9/h2-3,6H,1,5,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,9,14,12,8,11,7,6,5,4,3,2,1/CRV:2.3,3.3,4.2,6.3,8.3,9.3,10.3,11.1/rA:23OOON1C3C3C3C3C3C3CCCC2HHHHHHHHH/rB:;;;s1;s2s5;s3;s5s7;s6;s7s9;s1s2;s3;s12;s4s13;s8;s9;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.409868 0.000000 4.822196 5.466550 0.000000 7.598135 7.956472 3.656590 0.000000 1.360874 2.273114 3.626192 6.470255 0.000000 2.273581 1.360688 4.115304 6.711822 1.376169 0.000000 3.669160 4.104775 1.362342 4.487885 2.375866 2.753040 0.000000 2.441115 3.573976 2.387325 5.438512 1.379814 2.407469 1.397035 0.000000 3.574432 2.441157 3.671762 6.010109 2.407551 1.379830 2.434737 2.828284 0.000000 4.105138 3.669101 2.392629 4.836784 2.753175 2.375882 1.405948 2.434815 1.397040 0.000000 1.442276 1.442305 5.777966 8.415178 2.163698 2.163904 4.482694 3.521140 3.521397 4.482848 0.000000 5.090589 6.220687 1.426150 3.489117 4.132732 4.937609 2.378142 2.780246 4.768022 3.621370 6.257201 0.000000 6.581050 7.583455 2.410188 2.630776 5.589905 6.273443 3.626276 4.263710 5.902978 4.629754 7.712314 1.522327 0.000000 7.046326 7.682874 2.885297 1.160376 5.955101 6.388938 3.917153 4.778585 5.817294 4.562394 8.005800 2.473307 1.470401 0.000000 2.711340 4.402639 2.680958 5.647587 2.130112 3.377711 2.186875 1.083903 3.911207 3.435557 4.040177 2.546955 4.057228 4.834606 0.000000 4.428288 2.750968 4.552573 6.550581 3.393978 2.154805 3.420979 3.912286 1.084008 2.163049 4.076075 5.722438 6.745838 6.506666 4.995085 0.000000 5.191656 4.577059 2.632361 4.496589 3.840320 3.364541 2.164190 3.416542 2.151360 1.087166 5.512156 3.958062 4.654192 4.375178 4.337359 2.487497 0.000000 2.072202 2.072207 6.461169 8.762731 2.915507 2.915707 5.190951 4.208882 4.209107 5.191110 1.096074 6.812279 8.222482 8.426995 4.649897 4.682467 6.199784 0.000000 2.072099 2.072139 6.462148 9.337484 2.916412 2.916531 5.191707 4.209703 4.209908 5.191825 1.096037 6.977361 8.468644 8.867975 4.641197 4.683142 6.200630 1.781687 0.000000 4.650660 5.880818 2.095189 3.550059 3.816792 4.686921 2.534750 2.605179 4.689759 3.739607 5.818745 1.098611 2.136319 2.710456 2.332806 5.663749 4.228012 6.221696 6.635266 0.000000 5.062567 6.488870 2.062441 4.499115 4.279107 5.264974 2.868103 2.919116 5.278214 4.223640 6.345125 1.096124 2.149996 3.412251 2.357108 6.287316 4.665095 6.960568 6.937283 1.789719 0.000000 7.165719 8.093036 2.656338 3.155702 6.123756 6.751388 4.006555 4.774147 6.277014 4.930358 8.283191 2.151554 1.096199 2.095503 4.595988 7.074312 4.816250 8.895865 8.958553 3.046816 2.475796 0.000000 7.026637 8.270050 3.354685 3.175724 6.186445 7.009612 4.473211 4.866683 6.783014 5.577403 8.246146 2.154478 1.095180 2.112025 4.452551 7.670700 5.689032 8.681712 9.003658 2.469136 2.465596 1.768506 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8095247 0.3297370 0.3019319</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-9.97834 -9.96984 -9.96802 -9.96198 -9.95631 -9.94762 -9.91218 -9.91171 -9.90443 -1.07441 -1.00452 -0.98651 -0.85207 -0.80133 -0.75533 -0.70337 -0.69576 -0.64371 -0.61309 -0.58406 -0.57086 -0.51318 -0.49278 -0.48483 -0.47907 -0.47558 -0.43156 -0.42569 -0.41612 -0.40790 -0.39958 -0.38312 -0.36449 -0.36411 -0.34381 -0.33770 -0.32563 -0.32167 -0.30362 -0.30115 -0.29875 -0.28722 -0.25016 -0.22194 -0.17507</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.03826 -0.01803 -0.00767 -0.00074 0.05108 0.05403 0.06243 0.06394 0.08135 0.10486 0.11119 0.11483 0.12667 0.14212 0.14724 0.14818 0.16519 0.17220 0.17425 0.17544 0.19191 0.19907 0.21011 0.22495 0.23049 0.24038 0.25932 0.26617 0.27236 0.28924 0.29772 0.30029 0.31124 0.32190 0.33553 0.33660 0.34813 0.36095 0.36994 0.38041 0.38103 0.39591 0.39836 0.40434 0.41272 0.42030 0.44004 0.45084 0.46625 0.47180 0.48599 0.50363 0.51505 0.53766 0.54728 0.61514 0.61993 0.64175 0.64519 0.65252 0.65882 0.72051 0.74189 0.75186 0.76965 0.79207 0.80789 0.83294 0.85242 0.85910 0.87452 0.90250 0.92141 0.93895 0.95189 0.97723 0.99439 1.03867 1.04844 1.05522 1.07924 1.09804 1.12120 1.14212 1.15134 1.19654 1.24139 1.28877 1.31026 1.33983 1.43777 1.73782 1.76569 1.83860 22.26076 22.43880 22.46799 22.52920 22.54112 22.57001 22.62095 22.63121 22.70261 22.79242 31.49357 41.52816 41.54273 41.58121</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="158">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="158">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="158">-18.82178 -18.81640 -18.79882 -14.01159 -10.01478 -9.97834 -9.96984 -9.96802 -9.96198 -9.95631 -9.94762 -9.91218 -9.91171 -9.90443 -1.07441 -1.00452 -0.98651 -0.85207 -0.80133 -0.75533 -0.70337 -0.69576 -0.64371 -0.61309 -0.58406 -0.57086 -0.51318 -0.49278 -0.48483 -0.47907 -0.47558 -0.43156 -0.42569 -0.41612 -0.40790 -0.39958 -0.38312 -0.36449 -0.36411 -0.34381 -0.33770 -0.32563 -0.32167 -0.30362 -0.30115 -0.29875 -0.28722 -0.25016 -0.22194 -0.17507 -0.03826 -0.01803 -0.00767 -0.00074 0.05108 0.05403 0.06243 0.06394 0.08135 0.10486 0.11119 0.11483 0.12667 0.14212 0.14724 0.14818 0.16519 0.17220 0.17425 0.17544 0.19191 0.19907 0.21011 0.22495 0.23049 0.24038 0.25932 0.26617 0.27236 0.28924 0.29772 0.30029 0.31124 0.32190 0.33553 0.33660 0.34813 0.36095 0.36994 0.38041 0.38103 0.39591 0.39836 0.40434 0.41272 0.42030 0.44004 0.45084 0.46625 0.47180 0.48599 0.50363 0.51505 0.53766 0.54728 0.61514 0.61993 0.64175 0.64519 0.65252 0.65882 0.72051 0.74189 0.75186 0.76965 0.79207 0.80789 0.83294 0.85242 0.85910 0.87452 0.90250 0.92141 0.93895 0.95189 0.97723 0.99439 1.03867 1.04844 1.05522 1.07924 1.09804 1.12120 1.14212 1.15134 1.19654 1.24139 1.28877 1.31026 1.33983 1.43777 1.73782 1.76569 1.83860 22.26076 22.43880 22.46799 22.52920 22.54112 22.57001 22.62095 22.63121 22.70261 22.79242 31.49357 41.52816 41.54273 41.58121</array>
                     <matrix cols="158"
                             dataType="xsd:double"
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2769 4.0530 -1.0147</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3688</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.1242 -77.9428 -84.2738</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.5189 9.3062 3.3567</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3228 2.5041 -3.8269 -13.5189 9.3062 3.3567</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">69.1359 -13.3245 2.7595 -5.4288 78.7698 -28.4162 15.3258 4.6239 -10.8013 -9.1870</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3680.6830 -593.6706 -263.5573 -130.0791 198.3094 -50.4315 8.5652 16.8442 1.7693 -768.5988 -687.2835 -155.8832 62.5929 7.8028 -9.1848</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.875683"
                                 y3="1.480776"
                                 z3="0.582454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.805353"
                                 y3="-0.686598"
                                 z3="0.102181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.734824"
                                 y3="-0.106442"
                                 z3="-0.501594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.017672"
                                 y3="-0.662222"
                                 z3="1.334348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.857109"
                                 y3="0.580008"
                                 z3="0.187824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.397247"
                                 y3="-0.688015"
                                 z3="-0.094621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.338476"
                                 y3="-0.220524"
                                 z3="-0.334396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.491492"
                                 y3="0.861177"
                                 z3="0.081272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.586154"
                                 y3="-1.751722"
                                 z3="-0.501581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.19572"
                                 y3="-1.500982"
                                 z3="-0.619588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.14388"
                                 y3="0.697974"
                                 z3="0.519332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.358188"
                                 y3="1.176245"
                                 z3="-0.173587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.868013"
                                 y3="0.996097"
                                 z3="-0.408115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.4997"
                                 y3="0.074089"
                                 z3="0.552225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.109381"
                                 y3="1.858271"
                                 z3="0.308848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.004167"
                                 y3="-2.737853"
                                 z3="-0.717099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.490513"
                                 y3="-2.293707"
                                 z3="-0.928463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.596546"
                                 y3="0.673174"
                                 z3="1.525547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.805329"
                                 y3="1.15394"
                                 z3="-0.238205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.14916"
                                 y3="1.453585"
                                 z3="0.878792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.976258"
                                 y3="1.974142"
                                 z3="-0.843354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.028982"
                                 y3="0.613848"
                                 z3="-1.432797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.366975"
                                 y3="1.981237"
                                 z3="-0.336624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9NO3/c11-4-1-5-12-8-2-3-9-10(6-8)14-7-13-9/h2-3,6H,1,5,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,9,14,12,8,11,7,6,5,4,3,2,1/CRV:2.3,3.3,4.2,6.3,8.3,9.3,10.3,11.1/rA:23OOON1C3C3C3C3C3C3CCCC2HHHHHHHHH/rB:;;;s1;s2s5;s3;s5s7;s6;s7s9;s1s2;s3;s12;s4s13;s8;s9;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.406752 0.000000 4.995117 5.603096 0.000000 8.213576 8.908681 3.802192 0.000000 1.415841 2.325355 3.721357 7.079567 0.000000 2.321849 1.421792 4.192597 7.551400 1.406914 0.000000 3.750446 4.192749 1.410942 4.987452 2.394611 2.785718 0.000000 2.513851 3.657556 2.496499 5.851652 1.398327 2.462282 1.425379 0.000000 3.645142 2.534534 3.706190 6.940329 2.446562 1.398200 2.465100 2.892273 0.000000 4.185449 3.770095 2.384464 5.630350 2.782561 2.404834 1.416430 2.481629 1.417780 0.000000 1.491672 1.485145 6.020676 9.297764 2.313684 2.312710 4.654461 3.682182 3.685816 4.660527 0.000000 5.296956 6.444802 1.463372 3.567447 4.272570 5.108411 2.460906 2.878350 4.923251 3.726783 6.556353 0.000000 6.833269 7.872255 2.403087 2.666067 5.771074 6.495229 3.734064 4.388962 6.107961 4.774312 8.070902 1.538515 0.000000 7.508392 8.351950 2.964399 1.192546 6.387313 6.969009 4.264818 5.074771 6.440629 5.089299 8.666128 2.515476 1.473560 0.000000 2.805314 4.492134 2.813896 5.804413 2.168676 3.446838 2.221650 1.091786 3.983680 3.486263 4.203305 2.605150 4.132438 4.948350 0.000000 4.499467 2.850111 4.577207 7.604137 3.442196 2.178033 3.459969 3.984796 1.092537 2.193134 4.232261 5.886061 6.965655 7.198505 5.076134 0.000000 5.278339 4.701009 2.552382 5.317634 3.875005 3.407741 2.161971 3.455024 2.188269 1.093038 5.702970 4.012308 4.743530 4.885946 4.373755 2.542709 0.000000 2.122031 2.121541 6.693530 9.708400 3.050032 3.051998 5.349067 4.355770 4.364840 5.356848 1.103625 7.176939 8.688618 9.167766 4.797859 4.835803 6.379868 0.000000 2.122225 2.122121 6.665699 10.112503 3.033628 3.035172 5.325142 4.335546 4.344575 5.333156 1.104211 7.163843 8.676442 9.400767 4.779882 4.818910 6.356781 1.839986 0.000000 5.033647 6.374930 2.123870 3.593401 4.158217 5.118965 2.748280 2.821353 5.111946 4.058704 6.348426 1.108202 2.195422 2.744939 2.364237 6.112704 4.478781 6.821428 7.049992 0.000000 5.081109 6.434329 2.122245 4.576352 4.207332 5.174479 2.785305 2.860667 5.166203 4.104150 6.398563 1.109549 2.173647 3.453346 2.385558 6.169491 4.519870 7.106754 6.857759 1.807391 0.000000 7.244804 8.088517 2.578588 3.203584 6.105213 6.691934 3.939860 4.773706 6.163833 4.793947 8.403187 2.166437 1.105440 2.110266 4.659181 6.938661 4.607493 9.118939 8.931058 3.095534 2.532098 0.000000 7.317872 8.607951 3.363604 3.194280 6.401383 7.275862 4.590921 5.003386 7.028651 5.746660 8.649512 2.170211 1.106605 2.108289 4.524325 7.937633 5.801067 9.247886 9.210063 2.583477 2.443840 1.784821 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9884131 0.2881650 0.2662470</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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5253 NPrTT= 27349 LenC2= 4722 LenP2D= 16207.</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= 158 RedAO= T EigKep= 4.83D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23.</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">-665.786025846355</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.804628630112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018602783758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.894266429581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089637799468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.640529434835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.253736994745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.935752938822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.295223503987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.956857759104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021104820282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.957397265137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000539506033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.957436917059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039651922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.957440129535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003212475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.957358364604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000081764930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.957358103299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000261305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.957358576052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000472753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.957358619650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.957358648541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.957358649932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.957358649939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.957358649948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-665.957358650</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.640655940197e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.215888578023e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.055846704698e+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=81001101.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95700 IEndB=       95700 NGot=  2818572288 MDV=  2739580948</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2739580948 LenY=  2739555543</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=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.02355313e-01 1.59456234e+00 -3.99203767e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010625180 0.018009424 0.005094442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024547314 -0.005140500 0.006230388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029112792 -0.018800415 -0.013002422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014863421 -0.058501398 0.038631479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042565400 0.001337468 -0.011102784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027997587 -0.030264253 -0.011437120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017812480 -0.007299405 0.003806582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005157013 0.015720150 0.002597149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000571719 -0.009015126 -0.002937355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013579040 -0.006483784 -0.006181848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.067819983 0.021540521 0.021207375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005387780 0.015212975 0.006268707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003013425 -0.009256850 -0.003903049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011756814 0.057444551 -0.036485850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002763336 0.005304141 -0.000102439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002740556 -0.005259087 0.000239307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004890913 -0.001359326 -0.000788091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000645307 0.000260807 0.007253607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004123625 0.001948158 -0.005673572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005612968 0.000937693 0.004450027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000227001 0.009381050 -0.001932380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003254004 -0.000905497 -0.005350774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002614822 0.005188699 0.003118621</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067819983</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018473650</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982415020550</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982471588544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056567995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982471220355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000368189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982491800443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020580088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982491142544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000657899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982492016300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000873756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982492006423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000009877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982492061201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982492061777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982492061939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982492061924</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">-665.982492062</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.628541558230e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.166424123707e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.031969872557e+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=81001101.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95700 IEndB=       95700 NGot=  2818572288 MDV=  2739580948</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2739580948 LenY=  2739555543</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=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="158">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="158">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="158">-18.816942 -18.812783 -18.804930 -14.017984 -10.022193 -9.985206 -9.978896 -9.976952 -9.970616 -9.962276 -9.954016 -9.924830 -9.922953 -9.912402 -1.031882 -0.983001 -0.948876 -0.840680 -0.795023 -0.750362 -0.699354 -0.692828 -0.639278 -0.607173 -0.572944 -0.562509 -0.504498 -0.489153 -0.475470 -0.471676 -0.464966 -0.432486 -0.421673 -0.415116 -0.411134 -0.396126 -0.376606 -0.365496 -0.364547 -0.324973 -0.321770 -0.320039 -0.317370 -0.307784 -0.302391 -0.294544 -0.292288 -0.251503 -0.224645 -0.178709 -0.045118 -0.027313 -0.019358 -0.011754 0.018945 0.038943 0.045494 0.053717 0.068620 0.092275 0.099049 0.100271 0.115890 0.129051 0.140664 0.148534 0.154910 0.163303 0.166934 0.174016 0.178157 0.184484 0.192661 0.213789 0.228671 0.238543 0.243215 0.250949 0.270951 0.278403 0.284702 0.292834 0.306434 0.307234 0.329951 0.336381 0.339270 0.350965 0.361051 0.369453 0.371175 0.385430 0.391746 0.393775 0.398429 0.417504 0.418531 0.432602 0.443182 0.467675 0.476953 0.488004 0.507132 0.523047 0.524789 0.600681 0.607613 0.616441 0.632600 0.633078 0.642256 0.709324 0.742876 0.745027 0.756880 0.790954 0.814249 0.824733 0.829155 0.836118 0.872631 0.892373 0.914481 0.926346 0.944073 0.958752 0.992779 1.029638 1.062881 1.066779 1.080972 1.090651 1.103894 1.126681 1.163808 1.194226 1.231466 1.285045 1.288536 1.333563 1.429975 1.706401 1.742891 1.818798 22.247271 22.425440 22.449305 22.510188 22.530562 22.558842 22.611896 22.613284 22.690216 22.761406 31.478739 41.510200 41.536828 41.567272</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="158">29.116461 29.116506 29.115993 22.047943 15.959819 15.959119 15.953825 15.957573 15.954002 15.956385 15.950010 15.954082 15.955492 15.955216 2.307444 2.515205 2.813928 2.208612 1.603511 1.596461 1.705956 1.787123 1.695573 1.826406 1.644901 1.749764 1.657537 1.269600 1.503196 1.480250 1.187992 1.531182 1.440406 1.481431 1.356284 1.315961 1.694356 1.399312 1.279575 1.889656 2.443825 1.920939 1.716647 1.998310 1.894207 1.502717 1.635854 1.796150 1.613855 2.010526 1.548723 1.800329 1.752808 1.742222 2.174422 2.050199 2.330478 1.679133 1.849249 1.470182 1.369903 1.799954 1.479575 1.661160 1.334531 1.408043 1.775204 1.284952 1.515650 1.665094 1.726070 2.128205 1.513646 1.251864 1.043616 1.614348 2.026847 1.681701 1.475921 1.615954 1.933680 1.723029 1.434551 1.472749 1.546470 1.543317 1.319426 2.022456 2.092474 1.646601 1.646455 1.950165 1.871295 1.518449 1.745102 2.216116 2.101599 1.534842 2.061764 1.538806 1.555415 2.081337 1.563705 1.901878 2.280985 3.373712 2.206304 2.148582 2.484391 2.206136 2.152667 2.208396 2.394832 2.686129 2.761304 2.890061 2.842432 3.088643 2.870576 2.792371 2.918577 3.119987 3.087583 2.861258 2.781209 3.092486 2.795980 2.947708 3.066460 2.585523 2.691494 2.643004 2.816507 2.856430 3.035048 2.623678 2.757096 2.809320 3.458685 3.234304 2.929440 5.295693 5.524803 5.462464 57.407238 57.414357 57.393238 57.401411 57.402697 57.406414 57.386067 57.392112 57.399042 57.384566 80.061537 105.845936 105.838959 105.840390</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.628541558230D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1161.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 03:51:41 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O N C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.222095 -0.215704 -0.248227 0.012026 0.205605 0.144124 0.387517 -0.506632 -0.301097 -0.362777 -0.255292 -0.259388 -0.459417 -0.140907 0.268630 0.258695 0.260329 0.236589 0.236785 0.223969 0.225345 0.266064 0.245860</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-9.98521 -9.97890 -9.97695 -9.97062 -9.96228 -9.95402 -9.92483 -9.92295 -9.91240 -1.03188 -0.98300 -0.94888 -0.84068 -0.79502 -0.75036 -0.69935 -0.69283 -0.63928 -0.60717 -0.57294 -0.56251 -0.50450 -0.48915 -0.47547 -0.47168 -0.46497 -0.43249 -0.42167 -0.41512 -0.41113 -0.39613 -0.37661 -0.36550 -0.36455 -0.32497 -0.32177 -0.32004 -0.31737 -0.30778 -0.30239 -0.29454 -0.29229 -0.25150 -0.22464 -0.17871</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.04512 -0.02731 -0.01936 -0.01175 0.01895 0.03894 0.04549 0.05372 0.06862 0.09228 0.09905 0.10027 0.11589 0.12905 0.14066 0.14853 0.15491 0.16330 0.16693 0.17402 0.17816 0.18448 0.19266 0.21379 0.22867 0.23854 0.24321 0.25095 0.27095 0.27840 0.28470 0.29283 0.30643 0.30723 0.32995 0.33638 0.33927 0.35096 0.36105 0.36945 0.37117 0.38543 0.39175 0.39378 0.39843 0.41750 0.41853 0.43260 0.44318 0.46768 0.47695 0.48800 0.50713 0.52305 0.52479 0.60068 0.60761 0.61644 0.63260 0.63308 0.64226 0.70932 0.74288 0.74503 0.75688 0.79095 0.81425 0.82473 0.82916 0.83612 0.87263 0.89237 0.91448 0.92635 0.94407 0.95875 0.99278 1.02964 1.06288 1.06678 1.08097 1.09065 1.10389 1.12668 1.16381 1.19423 1.23147 1.28504 1.28854 1.33356 1.42998 1.70640 1.74289 1.81880 22.24727 22.42544 22.44930 22.51019 22.53056 22.55884 22.61190 22.61328 22.69022 22.76141 31.47874 41.51020 41.53683 41.56727</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="158">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="158">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="158">-18.81694 -18.81278 -18.80493 -14.01798 -10.02219 -9.98521 -9.97890 -9.97695 -9.97062 -9.96228 -9.95402 -9.92483 -9.92295 -9.91240 -1.03188 -0.98300 -0.94888 -0.84068 -0.79502 -0.75036 -0.69935 -0.69283 -0.63928 -0.60717 -0.57294 -0.56251 -0.50450 -0.48915 -0.47547 -0.47168 -0.46497 -0.43249 -0.42167 -0.41512 -0.41113 -0.39613 -0.37661 -0.36550 -0.36455 -0.32497 -0.32177 -0.32004 -0.31737 -0.30778 -0.30239 -0.29454 -0.29229 -0.25150 -0.22464 -0.17871 -0.04512 -0.02731 -0.01936 -0.01175 0.01895 0.03894 0.04549 0.05372 0.06862 0.09228 0.09905 0.10027 0.11589 0.12905 0.14066 0.14853 0.15491 0.16330 0.16693 0.17402 0.17816 0.18448 0.19266 0.21379 0.22867 0.23854 0.24321 0.25095 0.27095 0.27840 0.28470 0.29283 0.30643 0.30723 0.32995 0.33638 0.33927 0.35096 0.36105 0.36945 0.37117 0.38543 0.39175 0.39378 0.39843 0.41750 0.41853 0.43260 0.44318 0.46768 0.47695 0.48800 0.50713 0.52305 0.52479 0.60068 0.60761 0.61644 0.63260 0.63308 0.64226 0.70932 0.74288 0.74503 0.75688 0.79095 0.81425 0.82473 0.82916 0.83612 0.87263 0.89237 0.91448 0.92635 0.94407 0.95875 0.99278 1.02964 1.06288 1.06678 1.08097 1.09065 1.10389 1.12668 1.16381 1.19423 1.23147 1.28504 1.28854 1.33356 1.42998 1.70640 1.74289 1.81880 22.24727 22.42544 22.44930 22.51019 22.53056 22.55884 22.61190 22.61328 22.69022 22.76141 31.47874 41.51020 41.53683 41.56727</array>
                        <matrix cols="158"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="158">0.58056 0.00025 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08342 0.00079 0.09271 -0.00047 0.01592 0.00521 -0.01210 0.00972 0.01732 -0.02924 0.02934 -0.00293 0.01109 0.00649 -0.00010 -0.02351 0.00099 -0.00834 -0.01549 0.00065 -0.00077 0.00703 0.01698 0.01441 0.01290 -0.02259 -0.02366 -0.00918 0.00172 -0.00020 0.00015 0.00081 -0.00085 -0.00013 0.00022 0.00004 0.00002 -0.00053 -0.00025 0.00111 0.04644 0.01320 0.03729 0.00897 -0.01691 -0.00466 0.00267 0.00394 0.00530 0.01233 -0.00331 -0.00372 0.00003 0.00554 0.00718 -0.00018 -0.00548 -0.01271 0.00530 -0.00048 0.00072 0.00224 -0.02267 0.00550 0.00443 -0.00628 0.01584 -0.00643 -0.00469 0.00336 0.00098 0.00170 0.00341 0.00079 0.00250 0.00053 0.00161 -0.01240 0.00000 -0.00620 -0.00048 -0.00812 0.00079 -0.00450 0.00678 -0.00415 0.00187 -0.00181 -0.00081 -0.01798 0.00089 0.01647 0.01263 -0.01258 -0.00634 0.00173 0.00408 0.00401 0.00424 0.00210 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                  <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">2.0711 3.6685 -2.0436</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6823</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.1896 -76.4733 -84.2263</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.3846 13.6740 2.4679</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.8932 5.8231 -1.9299 -11.3846 13.6740 2.4679</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">150.7566 -20.7747 -12.4551 -8.3434 80.6450 -55.0417 20.2706 0.7406 -13.6329 -7.4314</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4610.8108 -555.3620 -249.8883 -67.5817 415.0921 -7.9614 -22.0994 75.4342 -33.8638 -823.2672 -813.1112 -143.4349 33.5109 9.1689 2.1502</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">-665.9824921</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.719E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.677E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.8945086,4.3293168,-1.4348082,-8.4641547,10.1662653,1.8348056</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H9N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8148348 1.4433188 -0.8039967</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="2.87568258"
                        y3="1.48077557"
                        z3="0.58245365">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000057228 0.000088223 0.000052623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000070220 -0.000102669 -0.000001073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000080534 0.000138304 0.000065068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000041364 0.000090186 -0.000130803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000168500 -0.000164078 -0.000075935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000156840 0.000008454 -0.000023694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000117217 -0.000166907 -0.000094612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000140462 0.000123335 0.000064226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000128221 0.000035340 0.000045990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000045723 0.000039502 0.000004397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000106823 0.000132830 0.000030884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000065478 -0.000167934 -0.000011703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000082317 0.000037381 -0.000067901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005742 -0.000085029 0.000161227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000043152 -0.000027883 -0.000013581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000013173 0.000008063 -0.000003649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007816 0.000015853 0.000007015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000040831 -0.000022909 -0.000034743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000045449 -0.000024381 -0.000001680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000012211 0.000022252 -0.000010127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000013329 -0.000005754 0.000002625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002613 0.000033408 0.000022186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000014009 -0.000005587 0.000013257</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.80535253"
                        y3="-0.6865978"
                        z3="0.10218114"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.73482442"
                        y3="-0.10644218"
                        z3="-0.50159389"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.01767218"
                        y3="-0.6622217"
                        z3="1.3343479"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.85710945"
                        y3="0.5800083"
                        z3="0.18782377"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.39724724"
                        y3="-0.68801471"
                        z3="-0.09462097"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.33847619"
                        y3="-0.22052371"
                        z3="-0.33439582"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.4914924"
                        y3="0.86117686"
                        z3="0.08127247"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.5861536"
                        y3="-1.75172241"
                        z3="-0.50158076"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.19572039"
                        y3="-1.50098204"
                        z3="-0.61958797"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.14387979"
                        y3="0.69797423"
                        z3="0.51933201"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.35818834"
                        y3="1.17624472"
                        z3="-0.17358716"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.86801309"
                        y3="0.99609713"
                        z3="-0.40811458"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.49969954"
                        y3="0.07408876"
                        z3="0.55222459"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.10938147"
                        y3="1.85827132"
                        z3="0.30884783"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.00416732"
                        y3="-2.73785268"
                        z3="-0.71709854"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.49051296"
                        y3="-2.2937071"
                        z3="-0.92846285"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.59654561"
                        y3="0.67317439"
                        z3="1.5255466"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.80532895"
                        y3="1.15394014"
                        z3="-0.23820535"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.14916009"
                        y3="1.45358525"
                        z3="0.87879211"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.97625793"
                        y3="1.9741424"
                        z3="-0.84335392"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.02898202"
                        y3="0.61384846"
                        z3="-1.43279656"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.36697459"
                        y3="1.9812368"
                        z3="-0.33662369"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9NO3/c11-4-1-5-12-8-2-3-9-10(6-8)14-7-13-9/h2-3,6H,1,5,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,9,14,12,8,11,7,6,5,4,3,2,1/CRV:2.3,3.3,4.2,6.3,8.3,9.3,10.3,11.1/rA:23OOON1C3C3C3C3C3C3CCCC2HHHHHHHHH/rB:;;;s1;s2s5;s3;s5s7;s6;s7s9;s1s2;s3;s12;s4s13;s8;s9;s10;s11;s11;s12;s12;s13;s13;/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-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000158278</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H9NO3)]</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="2.87568"
                        y3="1.48078"
                        z3="0.58245"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.80535"
                        y3="-0.6866"
                        z3="0.10218"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.73482"
                        y3="-0.10644"
                        z3="-0.50159"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.01767"
                        y3="-0.66222"
                        z3="1.33435"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.85711"
                        y3="0.58001"
                        z3="0.18782"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.39725"
                        y3="-0.68802"
                        z3="-0.09462"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.33848"
                        y3="-0.22052"
                        z3="-0.3344"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.49149"
                        y3="0.86118"
                        z3="0.08127"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.58615"
                        y3="-1.75172"
                        z3="-0.50158"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.19572"
                        y3="-1.50098"
                        z3="-0.61959"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.14388"
                        y3="0.69797"
                        z3="0.51933"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.35819"
                        y3="1.17624"
                        z3="-0.17359"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.86801"
                        y3="0.9961"
                        z3="-0.40812"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.4997"
                        y3="0.07409"
                        z3="0.55223"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.10938"
                        y3="1.85827"
                        z3="0.30885"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.00417"
                        y3="-2.73785"
                        z3="-0.7171"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.49051"
                        y3="-2.29371"
                        z3="-0.92846"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.59655"
                        y3="0.67317"
                        z3="1.52555"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.80533"
                        y3="1.15394"
                        z3="-0.23821"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.14916"
                        y3="1.45359"
                        z3="0.87879"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.97626"
                        y3="1.97414"
                        z3="-0.84335"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.02898"
                        y3="0.61385"
                        z3="-1.4328"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.36698"
                        y3="1.98124"
                        z3="-0.33662"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="C 10 H 9 N 1 O 3"/>
               <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/C10H9NO3/c11-4-1-5-12-8-2-3-9-10(6-8)14-7-13-9/h2-3,6H,1,5,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,9,14,12,8,11,7,6,5,4,3,2,1/CRV:2.3,3.3,4.2,6.3,8.3,9.3,10.3,11.1/rA:23OOON1C3C3C3C3C3C3CCCC2HHHHHHHHH/rB:;;;s1;s2s5;s3;s5s7;s6;s7s9;s1s2;s3;s12;s4s13;s8;s9;s10;s11;s11;s12;s12;s13;s13;/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-4356.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=000158278-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000158278</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.000250 0.000084 0.015485 0.005217</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.044993e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">805.6175564251</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="2.875683"
                                 y3="1.480776"
                                 z3="0.582454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.805353"
                                 y3="-0.686598"
                                 z3="0.102181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.734824"
                                 y3="-0.106442"
                                 z3="-0.501594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.017672"
                                 y3="-0.662222"
                                 z3="1.334348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.857109"
                                 y3="0.580008"
                                 z3="0.187824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.397247"
                                 y3="-0.688015"
                                 z3="-0.094621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.338476"
                                 y3="-0.220524"
                                 z3="-0.334396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.491492"
                                 y3="0.861177"
                                 z3="0.081272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.586154"
                                 y3="-1.751722"
                                 z3="-0.501581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.19572"
                                 y3="-1.500982"
                                 z3="-0.619588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.14388"
                                 y3="0.697974"
                                 z3="0.519332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.358188"
                                 y3="1.176245"
                                 z3="-0.173587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.868013"
                                 y3="0.996097"
                                 z3="-0.408115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.4997"
                                 y3="0.074089"
                                 z3="0.552225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.109381"
                                 y3="1.858271"
                                 z3="0.308848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.004167"
                                 y3="-2.737853"
                                 z3="-0.717099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.490513"
                                 y3="-2.293707"
                                 z3="-0.928463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.596546"
                                 y3="0.673174"
                                 z3="1.525547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.805329"
                                 y3="1.15394"
                                 z3="-0.238205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.14916"
                                 y3="1.453585"
                                 z3="0.878792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.976258"
                                 y3="1.974142"
                                 z3="-0.843354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.028982"
                                 y3="0.613848"
                                 z3="-1.432797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.366975"
                                 y3="1.981237"
                                 z3="-0.336624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9NO3/c11-4-1-5-12-8-2-3-9-10(6-8)14-7-13-9/h2-3,6H,1,5,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,9,14,12,8,11,7,6,5,4,3,2,1/CRV:2.3,3.3,4.2,6.3,8.3,9.3,10.3,11.1/rA:23OOON1C3C3C3C3C3C3CCCC2HHHHHHHHH/rB:;;;s1;s2s5;s3;s5s7;s6;s7s9;s1s2;s3;s12;s4s13;s8;s9;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.406753 0.000000 4.995117 5.603096 0.000000 8.213576 8.908681 3.802192 0.000000 1.415842 2.325356 3.721356 7.079567 0.000000 2.321850 1.421793 4.192596 7.551400 1.406914 0.000000 3.750447 4.192749 1.410942 4.987452 2.394610 2.785717 0.000000 2.513852 3.657556 2.496498 5.851652 1.398327 2.462283 1.425378 0.000000 3.645142 2.534534 3.706190 6.940329 2.446561 1.398199 2.465100 2.892273 0.000000 4.185449 3.770096 2.384463 5.630350 2.782561 2.404834 1.416430 2.481629 1.417781 0.000000 1.491673 1.485145 6.020676 9.297764 2.313684 2.312711 4.654461 3.682183 3.685816 4.660527 0.000000 5.296956 6.444802 1.463372 3.567448 4.272569 5.108411 2.460906 2.878350 4.923251 3.726782 6.556353 0.000000 6.833270 7.872256 2.403087 2.666067 5.771074 6.495229 3.734064 4.388962 6.107961 4.774311 8.070902 1.538515 0.000000 7.508392 8.351951 2.964400 1.192546 6.387313 6.969009 4.264819 5.074771 6.440630 5.089299 8.666129 2.515477 1.473560 0.000000 2.805315 4.492135 2.813895 5.804413 2.168676 3.446838 2.221650 1.091786 3.983680 3.486263 4.203305 2.605149 4.132438 4.948350 0.000000 4.499468 2.850112 4.577207 7.604137 3.442196 2.178033 3.459969 3.984796 1.092537 2.193134 4.232262 5.886061 6.965655 7.198506 5.076134 0.000000 5.278339 4.701010 2.552382 5.317633 3.875005 3.407741 2.161971 3.455024 2.188269 1.093038 5.702970 4.012308 4.743530 4.885947 4.373755 2.542709 0.000000 2.122031 2.121541 6.693530 9.708400 3.050032 3.051999 5.349068 4.355771 4.364840 5.356849 1.103626 7.176940 8.688618 9.167767 4.797860 4.835803 6.379868 0.000000 2.122224 2.122120 6.665699 10.112503 3.033628 3.035173 5.325142 4.335547 4.344574 5.333157 1.104211 7.163843 8.676442 9.400767 4.779883 4.818911 6.356781 1.839986 0.000000 5.033647 6.374930 2.123870 3.593401 4.158217 5.118965 2.748280 2.821352 5.111946 4.058703 6.348426 1.108202 2.195423 2.744940 2.364237 6.112704 4.478781 6.821428 7.049992 0.000000 5.081109 6.434330 2.122244 4.576352 4.207332 5.174478 2.785306 2.860667 5.166203 4.104150 6.398563 1.109549 2.173647 3.453346 2.385558 6.169491 4.519869 7.106755 6.857759 1.807391 0.000000 7.244805 8.088518 2.578588 3.203585 6.105213 6.691934 3.939860 4.773705 6.163833 4.793946 8.403187 2.166438 1.105440 2.110267 4.659181 6.938661 4.607493 9.118939 8.931058 3.095534 2.532098 0.000000 7.317873 8.607952 3.363605 3.194281 6.401383 7.275862 4.590922 5.003386 7.028651 5.746660 8.649513 2.170212 1.106605 2.108289 4.524325 7.937633 5.801067 9.247887 9.210063 2.583478 2.443840 1.784821 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H9NO3</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="-2.830667"
                                 y3="-1.560077"
                                 z3="0.271445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.816289"
                                 y3="0.634671"
                                 z3="0.207496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.732255"
                                 y3="0.318098"
                                 z3="-0.50534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.01275"
                                 y3="0.603213"
                                 z3="1.395641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.837106"
                                 y3="-0.575892"
                                 z3="0.050483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.409989"
                                 y3="0.708515"
                                 z3="0.011626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.334685"
                                 y3="0.363513"
                                 z3="-0.31694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.465763"
                                 y3="-0.797516"
                                 z3="-0.109579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.627912"
                                 y3="1.849766"
                                 z3="-0.190513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.232581"
                                 y3="1.660796"
                                 z3="-0.356177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.118033"
                                 y3="-0.811625"
                                 z3="0.3586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.389001"
                                 y3="-0.987133"
                                 z3="-0.424641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.892361"
                                 y3="-0.728141"
                                 z3="-0.624294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.50772"
                                 y3="0.01347"
                                 z3="0.490482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.057853"
                                 y3="-1.809597"
                                 z3="-0.073558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.071363"
                                 y3="2.847917"
                                 z3="-0.216671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.431965"
                                 y3="2.514425"
                                 z3="-0.512475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.564418"
                                 y3="-0.987081"
                                 z3="1.352555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.773189"
                                 y3="-1.134302"
                                 z3="-0.46961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.193879"
                                 y3="-1.461769"
                                 z3="0.557581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.022229"
                                 y3="-1.654946"
                                 z3="-1.23124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.037059"
                                 y3="-0.156885"
                                 z3="-1.559563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.415746"
                                 y3="-1.69631"
                                 z3="-0.73959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9NO3/c11-4-1-5-12-8-2-3-9-10(6-8)14-7-13-9/h2-3,6H,1,5,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,9,14,12,8,11,7,6,5,4,3,2,1/CRV:2.3,3.3,4.2,6.3,8.3,9.3,10.3,11.1/rA:23OOON1C3C3C3C3C3C3CCCC2HHHHHHHHH/rB:;;;s1;s2s5;s3;s5s7;s6;s7s9;s1s2;s3;s12;s4s13;s8;s9;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9884127 0.2881650 0.2662470</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= 5253 NPrTT= 27349 LenC2= 4722 LenP2D= 16207.</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= 158 RedAO= T EigKep= 4.83D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23.</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">-665.824913233417</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.826630166884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001716933467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.917526008628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090895841745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.667037694132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.250488314496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.962750808810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.295713114677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.981760852617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019010043808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982370952122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000610099505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982410774535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039822412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982416784560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006010026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982485547244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068762684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982484349405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001197839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982485921457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001572052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982485920180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982485961238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982485963786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982485963804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982485963816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.982485963824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-665.982485964</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">6.628541324042e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.166423971790e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.031969796997e+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=81001361.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95960 IEndB=       95960 NGot=  2818572288 MDV=  2739580688</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2739580688 LenY=  2739555283</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=  12561 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 2818571896 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=80912377.</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= 12561 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 7.50D-15 1.39D-09 XBig12= 3.06D+02 8.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 7.50D-15 1.39D-09 XBig12= 1.44D+02 2.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 7.50D-15 1.39D-09 XBig12= 7.77D-01 9.47D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 7.50D-15 1.39D-09 XBig12= 1.50D-03 4.68D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 7.50D-15 1.39D-09 XBig12= 2.28D-07 6.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 7.50D-15 1.39D-09 XBig12= 2.11D-11 4.44D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.50D-15 1.39D-09 XBig12= 1.80D-15 5.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 339 with 72 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 119.59 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">171.292 6.498 113.709 -3.387 1.953 73.760</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">287.271 20.721 240.761 -7.171 6.762 128.686</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">PT676.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 03:53:23 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-18.81694 -18.81278 -18.80493 -14.01798 -10.02219 -9.98521 -9.97890 -9.97695 -9.97062 -9.96227 -9.95402 -9.92483 -9.92296 -9.91240 -1.03188 -0.98300 -0.94888 -0.84068 -0.79503 -0.75036 -0.69935 -0.69283 -0.63928 -0.60717 -0.57295 -0.56251 -0.50450 -0.48915 -0.47547 -0.47168 -0.46497 -0.43249 -0.42167 -0.41512 -0.41113 -0.39613 -0.37661 -0.36550 -0.36455 -0.32497 -0.32177 -0.32004 -0.31737 -0.30778 -0.30239 -0.29454 -0.29229 -0.25150 -0.22465 -0.17871</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.04512 -0.02731 -0.01935 -0.01176 0.01894 0.03894 0.04550 0.05372 0.06862 0.09227 0.09905 0.10027 0.11589 0.12905 0.14067 0.14854 0.15490 0.16331 0.16693 0.17402 0.17815 0.18448 0.19266 0.21378 0.22874 0.23854 0.24322 0.25094 0.27100 0.27840 0.28468 0.29283 0.30645 0.30721 0.32995 0.33636 0.33929 0.35097 0.36105 0.36946 0.37116 0.38544 0.39177 0.39377 0.39842 0.41749 0.41853 0.43258 0.44319 0.46768 0.47694 0.48802 0.50717 0.52306 0.52479 0.60068 0.60761 0.61645 0.63260 0.63310 0.64226 0.70935 0.74289 0.74503 0.75689 0.79096 0.81426 0.82475 0.82916 0.83612 0.87263 0.89238 0.91449 0.92635 0.94407 0.95874 0.99279 1.02968 1.06290 1.06680 1.08099 1.09066 1.10391 1.12666 1.16380 1.19424 1.23145 1.28504 1.28853 1.33356 1.42999 1.70641 1.74289 1.81880 22.24727 22.42544 22.44930 22.51019 22.53056 22.55884 22.61190 22.61328 22.69021 22.76140 31.47874 41.51020 41.53683 41.56727</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O N C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.271914 -0.266378 -0.267448 -0.011150 0.212091 0.160750 0.383566 -0.456232 -0.299815 -0.367788 -0.199047 -0.251038 -0.448549 -0.122355 0.265617 0.254207 0.257992 0.237975 0.236158 0.223124 0.220672 0.267998 0.241562</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">-0.271914 -0.266378 -0.267448 -0.011150 0.212091 0.160750 0.383566 -0.190615 -0.045607 -0.109796 0.275086 0.192759 0.061011 -0.122355</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">-7.84684767e-01 -1.28752400e+00 -1.05867759e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.71291854e+02 6.49780806e+00 1.13708930e+02 -3.38725248e+00 1.95282170e+00 7.37600489e+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">-64.0999 -7.2289 0.0001 0.0004 0.0007 3.0273 8.0695 33.0537 38.7606</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="63">-64.0534 33.0418 38.7545 90.1831 123.8329 165.0450 211.7005 225.5956 287.8015 328.1535 331.3508 368.2351 422.6017 455.9234 496.2650 569.7366 595.9745 605.0918 676.9185 705.1007 730.1113 780.9131 804.9808 826.2027 835.8576 842.6276 856.1682 926.2176 931.5881 979.6632 1004.7469 1039.3791 1056.5134 1065.7561 1077.8281 1119.6941 1126.6997 1167.2221 1197.3126 1243.7187 1259.5521 1275.9556 1336.7605 1362.8802 1368.7479 1395.5022 1432.5533 1445.3870 1468.5846 1484.4230 1490.2259 1610.0871 1638.3917 2208.1902 2961.8177 3008.0438 3009.9569 3027.7493 3069.3417 3087.1999 3170.0186 3186.6010 3189.8450</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">2.4037 8.1882 6.1642 5.9371 4.3305 8.9917 3.0929 4.6106 4.9929 7.6018 5.6312 3.2937 2.9955 4.9089 7.3474 5.0268 4.0315 4.4485 9.3899 3.7342 5.4194 6.5589 1.3667 1.8654 5.7341 2.5773 3.8424 1.3269 3.6995 5.3525 3.3052 2.0285 3.0520 1.4565 2.4568 1.0364 1.3227 2.3537 1.1005 1.1794 1.5379 3.8782 1.4311 1.4091 1.3696 3.8882 1.0874 4.3835 1.8651 1.1325 1.3997 7.8334 8.8217 12.4446 1.0560 1.0636 1.0535 1.1033 1.1005 1.1189 1.0888 1.0929 1.0968</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0058 0.0053 0.0055 0.0284 0.0391 0.1443 0.0817 0.1383 0.2437 0.4823 0.3643 0.2631 0.3152 0.6012 1.0661 0.9614 0.8437 0.9596 2.5350 1.0938 1.7021 2.3566 0.5218 0.7502 2.3604 1.0782 1.6595 0.6707 1.8916 3.0266 1.9659 1.2912 2.0072 0.9747 1.6816 0.7656 0.9893 1.8893 0.9295 1.0749 1.4375 3.7201 1.5067 1.5421 1.5117 4.4612 1.3148 5.3956 2.3700 1.4703 1.8314 11.9647 13.9521 35.7522 5.4579 5.6702 5.6237 5.9591 6.1084 6.2828 6.4465 6.5384 6.5751</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">13.2404 1.8640 5.3319 5.6212 2.7619 2.5208 1.2143 1.0494 3.8590 1.2971 4.0565 1.0663 4.9335 3.0438 0.3111 0.4168 6.6862 12.5374 0.3963 1.6155 10.6800 16.6282 24.3451 49.0092 40.1364 19.4187 0.2679 0.0682 16.2610 169.2274 51.6206 9.6794 15.0609 4.3867 5.1276 0.0201 24.1803 368.5224 2.9130 0.5524 26.9618 53.7875 4.4329 26.3849 22.4110 2.7604 21.2874 13.8402 298.3032 6.3209 52.7895 34.4354 25.6051 7.4457 40.8757 7.7317 123.6514 34.1679 5.7049 34.7423 3.4900 3.9100 0.8670</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4347">0.02 0.01 0.15 0.02 0.01 0.16 0.00 -0.01 -0.03 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 -0.02 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.43 -0.20 -0.46 0.31 0.13 -0.58 0.00 0.02 0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.05 -0.01 -0.06 -0.07 -0.02 -0.19 -0.01 0.03 0.28 0.35 0.02 -0.29 -0.04 0.00 0.03 -0.05 -0.01 -0.05 -0.02 0.02 0.20 -0.02 0.01 0.16 -0.04 0.00 0.01 -0.03 0.01 0.14 -0.07 -0.02 -0.19 -0.02 0.01 0.19 -0.05 -0.03 -0.04 0.16 0.00 -0.17 -0.02 0.02 0.22 -0.05 -0.01 -0.04 -0.02 0.01 0.18 -0.16 -0.01 -0.23 0.01 -0.05 -0.24 0.11 0.02 0.22 -0.15 0.02 0.25 -0.18 -0.07 -0.08 -0.09 -0.05 -0.09 -0.06 0.01 -0.18 0.04 0.06 0.07 0.02 -0.13 -0.03 -0.12 0.35 -0.16 -0.02 -0.02 -0.07 0.05 0.02 0.07 0.02 -0.08 0.01 -0.03 -0.07 -0.10 0.10 0.00 0.18 0.09 -0.05 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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        id="a1"
                        x3="2.875683"
                        y3="1.480776"
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000033313 0.000118493 0.000020700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000132258 0.000019115 0.000057161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000022831 0.000017764 0.000050270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000153238 0.000119419 0.000042373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000117787 -0.000250310 -0.000076350</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000025855 0.000019507 -0.000016816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000008340 0.000019015 0.000000307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000064336 -0.000026366 -0.000023303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000039290 -0.000019983 0.000002035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000033779 0.000028230 0.000025354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000037870 0.000026418 0.000011098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000031152 0.000024277 0.000043229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000000801 -0.000012468 0.000024145</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.805353"
                        y3="-0.686598"
                        z3="0.102181"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.734824"
                        y3="-0.106442"
                        z3="-0.501594"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.017672"
                        y3="-0.662222"
                        z3="1.334348"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.857109"
                        y3="0.580008"
                        z3="0.187824"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.397247"
                        y3="-0.688015"
                        z3="-0.094621"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.338476"
                        y3="-0.220524"
                        z3="-0.334396"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.491492"
                        y3="0.861177"
                        z3="0.081272"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.586154"
                        y3="-1.751722"
                        z3="-0.501581"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.19572"
                        y3="-1.500982"
                        z3="-0.619588"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.14388"
                        y3="0.697974"
                        z3="0.519332"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.358188"
                        y3="1.176245"
                        z3="-0.173587"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.868013"
                        y3="0.996097"
                        z3="-0.408115"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.4997"
                        y3="0.074089"
                        z3="0.552225"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.109381"
                        y3="1.858271"
                        z3="0.308848"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.004167"
                        y3="-2.737853"
                        z3="-0.717099"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.490513"
                        y3="-2.293707"
                        z3="-0.928463"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.596546"
                        y3="0.673174"
                        z3="1.525547"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.805329"
                        y3="1.15394"
                        z3="-0.238205"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.14916"
                        y3="1.453585"
                        z3="0.878792"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.976258"
                        y3="1.974142"
                        z3="-0.843354"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.028982"
                        y3="0.613848"
                        z3="-1.432797"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.366975"
                        y3="1.981237"
                        z3="-0.336624"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9NO3/c11-4-1-5-12-8-2-3-9-10(6-8)14-7-13-9/h2-3,6H,1,5,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,9,14,12,8,11,7,6,5,4,3,2,1/CRV:2.3,3.3,4.2,6.3,8.3,9.3,10.3,11.1/rA:23OOON1C3C3C3C3C3C3CCCC2HHHHHHHHH/rB:;;;s1;s2s5;s3;s5s7;s6;s7s9;s1s2;s3;s12;s4s13;s8;s9;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
