<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236011</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.69817"
                        y3="-0.74885"
                        z3="0.34124"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.4098"
                        y3="-1.74439"
                        z3="0.69481"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.93633"
                        y3="1.39688"
                        z3="-0.35093"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.47244"
                        y3="-0.93656"
                        z3="0.29334"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.19402"
                        y3="1.09872"
                        z3="-0.38972"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.2200"
                        y3="1.80919"
                        z3="-0.56048"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.7788"
                        y3="0.01436"
                        z3="-0.01654"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.53405"
                        y3="-0.48681"
                        z3="0.22204"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.08415"
                        y3="0.73931"
                        z3="-0.2068"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.95489"
                        y3="-0.68929"
                        z3="0.31621"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.74056"
                        y3="0.48711"
                        z3="-0.08311"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4816"
                        y3="0.91477"
                        z3="-0.28871"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.39319"
                        y3="-1.54167"
                        z3="0.5700"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.15285"
                        y3="1.65616"
                        z3="-0.49063"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.29698"
                        y3="-0.15706"
                        z3="0.06558"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.77543"
                        y3="-1.3878"
                        z3="0.49537"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.21547"
                        y3="0.45917"
                        z3="-0.0592"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.15571"
                        y3="-0.9139"
                        z3="0.39487"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.70726"
                        y3="-1.09371"
                        z3="-1.00312"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.62618"
                        y3="2.69253"
                        z3="-0.86655"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.92674"
                        y3="1.85855"
                        z3="-0.61874"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.95047"
                        y3="-2.49098"
                        z3="0.90268"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.76767"
                        y3="2.52997"
                        z3="-0.7820"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.45223"
                        y3="-2.20614"
                        z3="0.76497"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.22253"
                        y3="-1.82841"
                        z3="1.01418"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.58997"
                        y3="-0.0450"
                        z3="0.91898"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.63262"
                        y3="-0.16135"
                        z3="-1.5829"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.15488"
                        y3="-1.86562"
                        z3="-1.55555"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.76304"
                        y3="-1.38759"
                        z3="-0.98339"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <formula concise="C12H10N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13879999999983</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/C12H10N2O5/c1-2-19-12(16)9-6-13-10-5-7(14(17)18)3-4-8(10)11(9)15/h3-6,13H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,13,12,14,15,8,11,9,10,17,6,7,2,3,4,5,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:29OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s4s5;;s6s8;s2s8;s10;s9;s8;s6s11;s7s12;s13s15;s1s3s11;s1;s18;s6;s12;s13;s14;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13269.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=000236011.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000236011</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 4 5 6 6 6 7 8 8 8 9 10 11 11 12 12 13 13 14 15 16 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">17 18 10 17 7 7 9 14 20 15 9 10 13 12 11 14 17 15 21 16 22 23 16 24 19 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3611 1.4678 1.2098 1.2182 1.2171 1.2196 1.42 1.3831 1.0193 1.494 1.4106 1.5056 1.4043 1.4108 1.4699 1.3705 1.4754 1.3925 1.0944 1.3928 1.099 1.1074 1.4041 1.0956 1.5136 1.1065 1.1037 1.1005 1.0983 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">17 9 9 14 4 4 5 9 9 10 6 6 8 2 2 8 10 10 14 9 9 15 8 8 16 6 6 11 7 7 12 13 13 15 1 1 3 1 1 1 19 19 25 18 18 18 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">18 14 20 20 5 15 15 10 13 13 8 12 12 8 11 11 14 17 17 15 21 21 16 22 22 11 23 23 12 16 16 15 24 24 3 11 11 19 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">117.5613 120.5363 119.0266 120.4371 125.3453 117.4922 117.1625 121.4371 119.3191 119.2438 119.5561 119.6447 120.7992 120.5797 125.5937 113.8265 122.2943 120.9823 116.7233 118.0011 121.8458 120.1531 120.7249 118.5164 120.7587 122.3479 116.7731 120.879 118.5854 119.0672 122.3475 118.8082 121.154 120.0378 122.9399 112.0925 124.9661 109.9655 99.9827 108.6334 113.3763 112.8754 111.1685 111.1772 111.396 111.4829 107.2391 107.5764 107.7628</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">18 18 17 17 17 14 14 20 20 9 9 20 20 4 4 5 5 10 10 13 13 9 9 13 13 9 9 10 10 6 6 8 8 2 2 8 8 10 10 17 17 10 10 14 14 9 9 21 21 8 8 22 22 7 7 12 12 1 1 1 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">17 17 18 18 18 9 9 9 9 14 14 14 14 15 15 15 15 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 11 11 11 11 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">3 11 19 25 26 8 12 8 12 11 23 11 23 12 16 12 16 6 12 6 12 2 11 2 11 16 22 16 22 15 21 15 21 14 17 14 17 6 23 6 23 1 3 1 3 7 16 7 16 15 24 15 24 13 24 13 24 27 28 29 27 28 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-1.0615 179.3723 -76.4616 164.0285 47.5222 0.163 -179.819 -179.815 0.203 -0.0631 179.927 179.9146 -0.0953 179.7528 -0.245 -0.2413 179.7609 0.0845 -179.9338 -179.9714 0.0104 179.4856 -0.3946 -0.4586 179.6613 0.0059 -179.9783 179.9513 -0.0329 179.9641 -0.0419 -0.0176 179.9764 -179.3727 0.5104 0.5003 -179.6165 -0.2948 179.7155 179.8174 -0.1723 0.9469 -178.6088 -179.1637 1.2806 -179.9886 0.0092 0.0173 -179.985 -0.0142 179.9894 179.9696 -0.0268 -179.9957 0.0008 0.0066 -179.9969 69.6187 -49.9288 -170.3482 -179.4064 61.0461 -59.3733 -51.8636 -171.4111 68.1695</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">155</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9045 NPrTT= 47400 LenC2= 7641 LenP2D= 25167.</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= 210 RedAO= T EigKep= 3.89D-04 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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 20 out of a maximum of 155</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="81">0.00051 0.00449 0.00494 0.00692 0.00994 0.01483 0.01552 0.01626 0.01653 0.01734 0.01820 0.02015 0.02045 0.02071 0.02083 0.02107 0.02122 0.02133 0.02210 0.04355 0.05211 0.05376 0.05673 0.05826 0.06293 0.09649 0.11403 0.13609 0.14557 0.15451 0.15700 0.15956 0.15988 0.16003 0.16026 0.16028 0.19075 0.21048 0.21955 0.22499 0.23204 0.23269 0.24540 0.24907 0.24960 0.25001 0.25135 0.25476 0.26687 0.27313 0.30230 0.31269 0.31648 0.32954 0.33147 0.33279 0.33388 0.33647 0.33837 0.34089 0.34151 0.34268 0.34357 0.35609 0.38752 0.39384 0.41239 0.41561 0.43734 0.44437 0.44812 0.45130 0.45986 0.46947 0.47280 0.49788 0.53614 0.68122 0.92560 0.95925 0.97837</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.07999296D-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">0.00143529 0.00000251 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000217 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="145">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="145">2.60701 2.83221 2.40122 2.38975 2.43526 2.44106 2.65427 2.59142 1.93039 2.81098 2.69753 2.84918 2.68050 2.67418 2.79827 2.63095 2.82540 2.65180 2.06844 2.64951 2.06842 2.06833 2.67871 2.06427 2.89338 2.08090 2.08647 2.08431 2.08474 2.08990 2.03251 2.12390 2.07447 2.08480 2.16870 2.05704 2.05744 2.13158 2.07022 2.08138 2.06498 2.10410 2.11411 2.08885 2.20093 1.99332 2.09676 2.19692 1.98938 2.05885 2.13926 2.08507 2.11878 2.04121 2.12318 2.15544 2.05003 2.07771 2.06081 2.08095 2.14143 2.06298 2.13452 2.08569 2.15710 1.97746 2.14832 1.92637 1.79875 1.89885 1.95672 1.94711 1.92993 1.93545 1.93154 1.91340 1.90311 1.88793 1.89134 -0.04781 3.11945 -1.49781 2.69288 0.64401 -0.00973 3.13402 3.13661 -0.00282 0.00092 3.13910 3.13774 -0.00727 -3.14019 0.00163 0.00127 -3.14010 -0.00312 3.13629 -3.13969 -0.00027 -3.10598 0.02253 0.03055 -3.12412 -0.00061 3.13855 -3.13732 0.00184 3.13998 -0.00181 0.00061 -3.14118 3.09681 -0.02697 -0.03072 3.12869 0.02084 -3.11728 -3.13655 0.00851 -0.17286 2.99426 2.98560 -0.13047 -3.14146 -0.00010 0.00033 -3.14149 0.00111 -3.14144 -3.13794 0.00270 3.14061 -0.00006 -0.00075 -3.14142 1.15702 -0.95738 -3.04267 -3.13173 1.03706 -1.04823 -0.95630 -3.07070 1.12719</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="145">0.00006 -0.00009 0.00010 -0.00011 0.00004 0.00001 0.00001 0.00002 0.00000 0.00007 -0.00001 -0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00006 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00007 0.00002 0.00005 -0.00003 0.00007 -0.00004 -0.00003 0.00004 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00005 -0.00003 0.00003 0.00000 -0.00013 0.00016 -0.00003 0.00007 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 0.00001 0.00001 0.00004 0.00000 0.00000 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="145">0.00012 -0.00021 0.00007 -0.00013 -0.00001 -0.00003 0.00001 0.00009 -0.00001 0.00000 0.00003 -0.00018 -0.00003 0.00002 -0.00018 -0.00008 -0.00026 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00001 0.00000 0.00008 0.00001 -0.00003 0.00002 0.00005 -0.00001 -0.00004 -0.00018 0.00010 0.00009 0.00009 -0.00003 -0.00006 0.00018 -0.00034 0.00016 0.00008 -0.00042 0.00034 -0.00008 0.00012 -0.00004 -0.00004 -0.00010 0.00014 -0.00016 -0.00009 0.00025 -0.00010 -0.00006 0.00016 -0.00008 0.00009 -0.00001 0.00004 -0.00016 0.00012 0.00003 0.00007 -0.00001 -0.00003 -0.00004 -0.00002 0.00007 -0.00004 -0.00006 -0.00001 0.00016 -0.00011 -0.00072 -0.00064 0.00004 0.00002 0.00001 0.00002 0.00005 0.00004 0.00007 -0.00018 -0.00032 -0.00020 -0.00034 -0.00009 -0.00013 -0.00012 -0.00015 0.00014 0.00010 0.00010 0.00006 0.00029 -0.00013 0.00033 -0.00009 -0.00002 0.00000 -0.00006 -0.00004 -0.00010 -0.00010 -0.00006 -0.00007 -0.00047 -0.00008 -0.00003 0.00036 0.00018 0.00033 -0.00017 -0.00003 -0.00359 -0.00351 -0.00322 -0.00314 -0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00003 -0.00004 -0.00005 0.00006 0.00007 0.00002 0.00003 0.00078 0.00077 0.00098 0.00086 0.00086 0.00106 0.00079 0.00079 0.00099</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="145">0.00016 -0.00028 0.00008 -0.00008 0.00002 -0.00001 -0.00001 0.00005 0.00000 0.00056 -0.00002 -0.00006 -0.00003 0.00007 0.00017 -0.00007 -0.00006 -0.00006 -0.00004 0.00008 0.00001 0.00002 -0.00011 -0.00003 0.00004 0.00002 0.00005 -0.00011 0.00005 0.00001 0.00006 0.00001 -0.00003 0.00002 -0.00008 -0.00001 0.00009 -0.00005 0.00008 -0.00003 0.00005 -0.00001 -0.00004 -0.00023 0.00017 0.00006 -0.00003 0.00026 -0.00022 -0.00010 0.00010 0.00000 -0.00002 -0.00009 0.00011 -0.00001 -0.00009 0.00010 -0.00008 -0.00012 0.00020 -0.00011 0.00009 0.00002 -0.00036 0.00043 -0.00007 0.00037 -0.00006 -0.00011 -0.00016 0.00004 -0.00009 0.00015 -0.00014 -0.00002 -0.00001 0.00030 -0.00028 0.00101 0.00085 0.00193 0.00197 0.00215 0.00029 0.00018 0.00054 0.00044 -0.00015 0.00008 -0.00040 -0.00017 -0.00015 -0.00016 -0.00008 -0.00009 0.00026 0.00037 0.00001 0.00012 -0.00124 -0.00087 -0.00099 -0.00062 -0.00005 0.00017 -0.00030 -0.00007 0.00002 -0.00001 -0.00008 -0.00012 0.00139 0.00097 0.00100 0.00058 -0.00055 -0.00078 -0.00017 -0.00040 0.00124 0.00109 0.00084 0.00069 -0.00002 -0.00001 0.00001 0.00002 -0.00004 0.00000 -0.00028 -0.00023 0.00008 0.00004 0.00007 0.00003 0.00289 0.00289 0.00333 0.00295 0.00295 0.00339 0.00274 0.00275 0.00319</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="145">0.00028 -0.00049 0.00015 -0.00021 0.00001 -0.00004 -0.00001 0.00014 -0.00001 0.00057 0.00001 -0.00025 -0.00006 0.00010 -0.00002 -0.00015 -0.00031 -0.00008 -0.00005 0.00010 0.00003 0.00001 -0.00016 -0.00004 0.00001 0.00004 0.00005 -0.00016 0.00006 0.00001 0.00014 0.00002 -0.00006 0.00004 -0.00003 -0.00002 0.00005 -0.00024 0.00018 0.00006 0.00014 -0.00004 -0.00010 -0.00005 -0.00017 0.00022 0.00005 -0.00017 0.00012 -0.00018 0.00022 -0.00004 -0.00006 -0.00019 0.00025 -0.00017 -0.00018 0.00036 -0.00017 -0.00019 0.00036 -0.00019 0.00018 0.00001 -0.00032 0.00026 0.00006 0.00040 0.00001 -0.00012 -0.00018 0.00001 -0.00011 0.00022 -0.00018 -0.00008 -0.00002 0.00045 -0.00039 0.00030 0.00021 0.00197 0.00199 0.00216 0.00030 0.00023 0.00058 0.00051 -0.00033 -0.00024 -0.00061 -0.00052 -0.00024 -0.00028 -0.00020 -0.00025 0.00040 0.00047 0.00011 0.00018 -0.00095 -0.00100 -0.00066 -0.00071 -0.00007 0.00017 -0.00035 -0.00011 -0.00007 -0.00011 -0.00014 -0.00018 0.00091 0.00088 0.00096 0.00093 -0.00036 -0.00045 -0.00034 -0.00043 -0.00235 -0.00242 -0.00238 -0.00245 -0.00004 0.00001 -0.00001 0.00004 -0.00006 -0.00002 -0.00031 -0.00028 0.00014 0.00011 0.00010 0.00006 0.00366 0.00367 0.00431 0.00381 0.00381 0.00446 0.00353 0.00353 0.00418</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="145">2.60729 2.83172 2.40137 2.38954 2.43527 2.44102 2.65427 2.59156 1.93038 2.81155 2.69754 2.84893 2.68044 2.67427 2.79825 2.63080 2.82509 2.65172 2.06839 2.64961 2.06845 2.06833 2.67855 2.06423 2.89339 2.08094 2.08652 2.08415 2.08480 2.08991 2.03265 2.12393 2.07441 2.08484 2.16867 2.05702 2.05749 2.13134 2.07039 2.08144 2.06512 2.10406 2.11401 2.08880 2.20076 1.99354 2.09681 2.19675 1.98950 2.05867 2.13948 2.08504 2.11873 2.04102 2.12343 2.15526 2.04985 2.07807 2.06063 2.08076 2.14179 2.06278 2.13471 2.08570 2.15678 1.97772 2.14838 1.92677 1.79876 1.89873 1.95654 1.94712 1.92982 1.93567 1.93136 1.91332 1.90309 1.88838 1.89095 -0.04752 3.11966 -1.49584 2.69488 0.64617 -0.00943 3.13426 3.13718 -0.00232 0.00059 3.13886 3.13714 -0.00778 -3.14042 0.00134 0.00107 -3.14035 -0.00273 3.13676 -3.13958 -0.00009 -3.10694 0.02153 0.02989 -3.12483 -0.00069 3.13872 -3.13768 0.00173 3.13991 -0.00192 0.00047 -3.14136 3.09772 -0.02609 -0.02976 3.12962 0.02048 -3.11774 -3.13689 0.00808 -0.17521 2.99183 2.98322 -0.13293 -3.14150 -0.00009 0.00032 -3.14145 0.00105 -3.14146 -3.13825 0.00242 3.14075 0.00005 -0.00066 -3.14136 1.16068 -0.95372 -3.03836 -3.12792 1.04087 -1.04377 -0.95277 -3.06717 1.13137</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">0.000157 0.000031 0.007995 0.001435</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">-6.820025e-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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 4 5 6 6 6 7 8 8 8 9 10 11 11 12 12 13 13 14 15 16 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">17 18 10 17 7 7 9 14 20 15 9 10 13 12 11 14 17 15 21 16 22 23 16 24 19 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3796 1.4987 1.2707 1.2646 1.2887 1.2918 1.4046 1.3713 1.0215 1.4875 1.4275 1.5077 1.4185 1.4151 1.4808 1.3922 1.4951 1.4033 1.0946 1.4021 1.0946 1.0945 1.4175 1.0924 1.5311 1.1012 1.1041 1.103 1.1032 1.1059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">17 9 9 14 4 4 5 9 9 10 6 6 8 2 2 8 10 10 14 9 9 15 8 8 16 6 6 11 7 7 12 13 13 15 1 1 3 1 1 1 19 19 25 18 18 18 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">18 14 20 20 5 15 15 10 13 13 8 12 12 8 11 11 14 17 17 15 21 21 16 22 22 11 23 23 12 16 16 15 24 24 3 11 11 19 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">116.4544 121.6907 118.8586 119.4501 124.2576 117.8597 117.8828 122.1305 118.6147 119.2542 118.3146 120.5558 121.1295 119.6824 126.1039 114.2089 120.1355 125.8742 113.9833 117.9636 122.5705 119.4659 121.3974 116.9529 121.6495 123.4973 117.4583 119.0441 118.0756 119.2296 122.6948 118.1998 122.2992 119.501 123.5928 113.3001 123.0899 110.3728 103.061 108.7961 112.1119 111.5612 110.5767 110.893 110.6692 109.6296 109.0403 108.1702 108.366</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">18 18 17 17 17 14 14 20 20 9 9 20 20 4 4 5 5 10 10 13 13 9 9 13 13 9 9 10 10 6 6 8 8 2 2 8 8 10 10 17 17 10 10 14 14 9 9 21 21 8 8 22 22 7 7 12 12 1 1 1 25 25 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">17 17 18 18 18 9 9 9 9 14 14 14 14 15 15 15 15 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 11 11 11 11 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">3 11 19 25 26 8 12 8 12 11 23 11 23 12 16 12 16 6 12 6 12 2 11 2 11 16 22 16 22 15 21 15 21 14 17 14 17 6 23 6 23 1 3 1 3 7 16 7 16 15 24 15 24 13 24 13 24 27 28 29 27 28 29 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-2.7395 178.7314 -85.8183 154.2908 36.8988 -0.5578 179.5663 179.7142 -0.1617 0.053 179.8572 179.7794 -0.4164 -179.9194 0.0932 0.0728 -179.9146 -0.179 179.6962 -179.8908 -0.0155 -177.9598 1.2909 1.7502 -178.9991 -0.0351 179.8255 -179.7554 0.1052 179.9075 -0.1039 0.0351 -179.9764 177.4341 -1.5452 -1.7601 179.2606 1.1942 -178.6071 -179.7111 0.4877 -9.9042 171.5583 171.062 -7.4756 -179.9924 -0.0055 0.0187 -179.9944 0.0633 -179.9912 -179.7907 0.1547 179.9437 -0.0034 -0.0431 -179.9902 66.2922 -54.8539 -174.3323 -179.4346 59.4193 -60.0591 -54.7922 -175.9383</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.698172"
                                 y3="-0.748848"
                                 z3="0.341238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.409802"
                                 y3="-1.744389"
                                 z3="0.694812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.93633"
                                 y3="1.396881"
                                 z3="-0.350931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.472438"
                                 y3="-0.936559"
                                 z3="0.293335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.19402"
                                 y3="1.098725"
                                 z3="-0.389721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.219998"
                                 y3="1.809194"
                                 z3="-0.560484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.778796"
                                 y3="0.014358"
                                 z3="-0.016535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.534047"
                                 y3="-0.486809"
                                 z3="0.222042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.084151"
                                 y3="0.739308"
                                 z3="-0.206802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.954892"
                                 y3="-0.689286"
                                 z3="0.316205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.740558"
                                 y3="0.487113"
                                 z3="-0.083106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.481602"
                                 y3="0.91477"
                                 z3="-0.28871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.393186"
                                 y3="-1.541667"
                                 z3="0.570001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.152852"
                                 y3="1.656159"
                                 z3="-0.490633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.296978"
                                 y3="-0.157064"
                                 z3="0.065584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.775434"
                                 y3="-1.387796"
                                 z3="0.495369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.215469"
                                 y3="0.459169"
                                 z3="-0.0592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.155715"
                                 y3="-0.913903"
                                 z3="0.394872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.707264"
                                 y3="-1.093709"
                                 z3="-1.003117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.626183"
                                 y3="2.692533"
                                 z3="-0.866547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.926736"
                                 y3="1.858548"
                                 z3="-0.618737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.950469"
                                 y3="-2.490982"
                                 z3="0.902683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.767672"
                                 y3="2.529967"
                                 z3="-0.781997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.452228"
                                 y3="-2.206144"
                                 z3="0.764965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.222531"
                                 y3="-1.828413"
                                 z3="1.014176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.589975"
                                 y3="-0.045004"
                                 z3="0.918976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.632618"
                                 y3="-0.161346"
                                 z3="-1.582901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.154879"
                                 y3="-1.865622"
                                 z3="-1.55555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.763036"
                                 y3="-1.387585"
                                 z3="-0.983387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H10N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O5/c1-2-19-12(16)9-6-13-10-5-7(14(17)18)3-4-8(10)11(9)15/h3-6,13H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,13,12,14,15,8,11,9,10,17,6,7,2,3,4,5,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:29OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s4s5;;s6s8;s2s8;s10;s9;s8;s6s11;s7s12;s13s15;s1s3s11;s1;s18;s6;s12;s13;s14;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2680642 0.1587073 0.1432922</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="210">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="210">1.13237 0.85923 0.95313 0.89017 1.06082 1.14457 1.23114 0.23009 0.28557 0.44148 1.13244 0.85920 0.97418 0.83820 1.31807 1.09883 0.99233 0.38966 0.23228 0.32498 1.13242 0.85926 0.96817 0.83971 1.22528 1.14198 1.05053 0.34726 0.31078 0.37643 1.13260 0.85892 0.98377 0.90573 1.23621 1.06688 1.04522 0.34249 0.25769 0.33948 1.13260 0.85893 0.98237 0.90550 1.32928 0.98401 1.03717 0.40254 0.21210 0.33665 1.15909 0.83118 0.82203 0.75139 0.98495 1.00589 1.13485 0.10723 0.19733 0.42276 1.15950 0.83051 0.90130 0.56090 1.03146 0.96939 0.98087 0.19017 0.07226 0.26726 1.17432 0.81373 0.75519 0.46846 0.93450 0.89685 0.79225 -0.09034 -0.11264 0.19259 1.17434 0.81385 0.76097 0.33537 0.90840 0.86353 0.81800 -0.14118 -0.07164 0.16171 1.17442 0.81368 0.78116 0.29128 0.91724 0.87915 0.75471 0.04940 0.09583 0.15680 1.17422 0.81385 0.74450 0.47335 0.90066 0.90664 0.85062 -0.02978 -0.12524 0.21965 1.17427 0.81401 0.74496 0.58533 0.91584 0.93573 0.79947 0.14936 0.20258 0.22482 1.17436 0.81397 0.75335 0.58514 0.92618 0.94030 0.75502 0.03412 0.16720 0.20271 1.17441 0.81397 0.76153 0.53014 0.83476 0.97094 0.77058 0.12832 0.15400 0.18640 1.17439 0.81390 0.77048 0.36869 0.78268 0.94861 0.84948 -0.05842 -0.22189 0.17018 1.17434 0.81402 0.75089 0.57573 0.94761 0.91317 0.77200 0.14413 0.11283 0.20377 1.17446 0.81379 0.80109 0.19878 0.92734 0.81660 0.76506 0.08485 0.07697 0.14880 1.17442 0.81417 0.75332 0.59263 0.67518 0.97707 0.93407 0.05109 0.17378 0.10903 1.17419 0.81439 0.72770 0.67037 0.92262 0.94190 0.87144 0.21260 0.23159 0.12650 0.49244 0.17605 0.50522 0.20763 0.50500 0.20525 0.50059 0.21199 0.50529 0.20539 0.51386 0.26011 0.51201 0.26477 0.50895 0.23455 0.50993 0.25655 0.51121 0.26561</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6114 2.5126 -1.1359</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1937</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.0229 -102.2035 -107.2033</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.7609 -0.2305 -1.6782</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.8797 11.9397 6.9399 -4.7609 -0.2305 -1.6782</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">228.8937 48.1639 5.7861 -28.1334 -48.1393 15.4381 -10.2475 9.8589 -7.5844 6.3925</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8496.5288 -853.1682 -265.0809 -139.8669 140.6772 110.6136 67.8866 104.7279 110.3462 -1523.6822 -1291.4559 -192.6391 76.6748 26.9177 36.1249</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.809218"
                                 y3="-0.686166"
                                 z3="0.40215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.333194"
                                 y3="-1.95138"
                                 z3="0.457581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.878653"
                                 y3="1.458233"
                                 z3="-0.508726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.602983"
                                 y3="-0.908315"
                                 z3="0.300129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.261623"
                                 y3="1.273009"
                                 z3="-0.273244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.237967"
                                 y3="1.796029"
                                 z3="-0.455274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.836221"
                                 y3="0.091989"
                                 z3="0.031476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.584907"
                                 y3="-0.532188"
                                 z3="0.154271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.127982"
                                 y3="0.746876"
                                 z3="-0.172438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.900821"
                                 y3="-0.784775"
                                 z3="0.199335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.728625"
                                 y3="0.40778"
                                 z3="-0.092653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.526508"
                                 y3="0.958739"
                                 z3="-0.214726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.47798"
                                 y3="-1.596865"
                                 z3="0.438726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.121205"
                                 y3="1.61898"
                                 z3="-0.412594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.365708"
                                 y3="-0.127889"
                                 z3="0.075369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.86758"
                                 y3="-1.413447"
                                 z3="0.404832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.222955"
                                 y3="0.455861"
                                 z3="-0.103112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.307432"
                                 y3="-0.72558"
                                 z3="0.397667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.823289"
                                 y3="-1.231623"
                                 z3="-0.952189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.617653"
                                 y3="2.713723"
                                 z3="-0.6944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.968258"
                                 y3="1.929026"
                                 z3="-0.462688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.032412"
                                 y3="-2.566337"
                                 z3="0.682971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.750354"
                                 y3="2.483179"
                                 z3="-0.647726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.56861"
                                 y3="-2.222714"
                                 z3="0.621412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.540499"
                                 y3="-1.422174"
                                 z3="1.218036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.690557"
                                 y3="0.28452"
                                 z3="0.625647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.588184"
                                 y3="-0.514883"
                                 z3="-1.756896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.375225"
                                 y3="-2.209141"
                                 z3="-1.198647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.921679"
                                 y3="-1.35287"
                                 z3="-0.908389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H10N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O5/c1-2-19-12(16)9-6-13-10-5-7(14(17)18)3-4-8(10)11(9)15/h3-6,13H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,13,12,14,15,8,11,9,10,17,6,7,2,3,4,5,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:29OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s4s5;;s6s8;s2s8;s10;s9;s8;s6s11;s7s12;s13s15;s1s3s11;s1;s18;s6;s12;s13;s14;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.781103 0.000000 2.330873 4.363321 0.000000 9.415375 7.015934 9.805927 0.000000 9.304552 7.377154 9.145185 2.281109 0.000000 4.824539 4.164724 4.130802 6.055369 5.054087 0.000000 8.688299 6.512957 8.837843 1.288684 1.291754 4.927942 0.000000 4.403804 2.405248 4.932009 5.034265 5.031220 2.431565 4.298645 0.000000 5.172979 3.706062 5.068088 4.794643 4.168209 1.404580 3.771140 1.427471 0.000000 2.917127 1.270670 3.794723 6.505758 6.514102 2.895842 5.806079 1.507720 2.569088 0.000000 2.402169 2.454539 2.428824 7.459146 7.045907 2.434382 6.573609 2.509371 2.877769 1.480778 0.000000 6.574775 4.880378 6.431331 3.635335 2.753733 2.448742 2.479243 2.475648 1.415114 3.867541 4.292390 0.000000 5.365182 2.833503 6.238975 4.184370 4.801982 3.721370 3.780987 1.418461 2.447272 2.524974 3.818807 2.838577 0.000000 3.633583 3.680980 2.763802 7.218718 6.393716 1.371319 6.166022 2.803512 2.424270 2.490194 1.392238 3.712260 4.221631 0.000000 7.204028 5.054788 7.438932 2.380122 2.382969 3.710229 1.487509 2.811145 2.415375 4.318581 5.125173 1.403272 2.419387 4.839633 0.000000 6.716292 4.235405 7.388693 2.783622 3.661731 4.237379 2.506249 2.459673 2.833096 3.826004 4.968849 2.475368 1.402062 5.076830 1.417511 0.000000 1.379573 3.111331 1.264600 8.939841 8.525535 3.728009 8.068509 3.942373 4.361210 2.650086 1.495140 5.772492 5.158107 2.421979 6.616880 6.391161 0.000000 1.498739 4.159416 2.762607 10.912381 10.777263 6.151217 10.183134 5.900534 6.626289 4.411469 3.785865 8.036328 6.841246 4.866003 8.699682 8.203903 2.447780 0.000000 2.487618 4.760930 3.348671 11.499240 11.384614 6.793558 10.786321 6.540524 7.269295 5.075074 4.493631 8.663755 7.441545 5.525098 9.311916 8.798055 3.214074 1.531111 0.000000 5.688484 5.186140 4.671990 6.241936 4.880521 1.021521 5.019632 3.355183 2.097944 3.917144 3.344322 2.637003 4.539307 2.074006 4.027296 4.827423 4.494200 6.937438 7.557642 0.000000 7.315830 5.865743 6.863232 3.946412 2.392858 2.733538 2.666119 3.481175 2.206432 4.772082 4.950942 1.094571 3.932605 4.101505 2.162955 3.454686 6.374216 8.733510 9.355246 2.488933 0.000000 5.201469 2.454601 6.460330 4.877061 5.791473 4.577879 4.686162 2.148847 3.423191 2.673061 4.131621 3.932473 1.094561 4.832722 3.429210 2.185031 5.278234 6.607829 7.173273 5.472496 5.026761 0.000000 3.922488 4.589231 2.366324 8.153050 7.125487 2.112495 7.040034 3.897318 3.394918 3.481199 2.148455 4.561026 5.315005 1.094512 5.789183 6.133261 2.564211 4.903242 5.520983 2.379661 4.754643 5.917107 0.000000 7.539324 4.912041 8.383813 2.443264 3.985823 5.329421 2.704203 3.461009 3.924962 4.713983 5.957356 3.450615 2.189930 6.149971 2.174310 1.092366 7.336556 9.004199 9.574250 5.899824 4.332741 2.560111 7.214397 0.000000 2.050539 4.308104 3.747024 11.193024 11.232710 6.822571 10.553527 6.280468 7.148905 4.792769 4.426852 8.532183 7.063773 5.606936 9.072011 8.447317 3.262431 1.101167 2.196852 7.660672 9.298082 6.693172 5.753090 9.163662 0.000000 2.128760 4.900419 2.438729 11.361023 11.033375 6.212926 10.545291 6.345917 6.880639 4.926124 4.028405 8.287397 7.413668 4.872136 9.082335 8.727746 2.578663 1.104111 2.192230 6.887457 8.880538 7.302669 4.688366 9.592623 1.812801 0.000000 2.802774 5.007232 2.893719 11.385445 11.095769 6.401451 10.594093 6.462192 7.014944 5.086360 4.303163 8.390356 7.478110 5.129759 9.147631 8.773849 3.044939 2.182970 1.102971 7.075677 8.992240 7.348041 4.994754 9.613528 3.110574 2.515161 0.000000 2.708206 4.375790 4.020615 11.156142 11.230506 6.935554 10.539546 6.337644 7.216844 4.899332 4.622682 8.569769 7.072644 5.776597 9.075165 8.434933 3.596484 2.180314 1.103197 7.771964 9.342364 6.687741 5.954919 9.127156 2.546957 3.105773 1.796525 0.000000 3.442298 5.784051 4.161975 12.590682 12.479242 7.834629 11.883567 7.625719 8.351503 6.148212 5.543746 9.751560 8.510495 6.536299 10.406665 9.877135 4.195299 2.169117 1.105928 8.568809 10.429781 8.201980 6.444052 10.636874 2.536562 2.559291 1.788964 1.791359 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2385069 0.1535851 0.1385035</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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 9045 NPrTT= 47400 LenC2= 7591 LenP2D= 24917.</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= 210 RedAO= T EigKep= 4.13D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-947.172283254183</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.208862765484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036579511301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.873138297216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.335724468267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.394752584942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.521614287726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.561159540512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166406955570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.304674700515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.256484839997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.620790008801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.316115308286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.654296535125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033506526324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.658076148169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003779613044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.660827476976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002751328807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.660944907603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117430627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.660951737316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006829713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.660852905806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000098831511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.660833123424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019782382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.660854443233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021319809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.660855375037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000931805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.660855397307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.660855454070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.660855465046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.660855465590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.660855465687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.660855465719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-947.660855466</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.446162962991e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.929338223587e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.680751824567e+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=250283378.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153428 IEndB=      153428 NGot=   939524096 MDV=   693937579</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937579 LenY=   693893038</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=  22155 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">6.33978818e-01 9.88517546e-01 -4.46915857e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005836259 -0.011164669 0.004237498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024381217 -0.077518074 0.027718344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036208963 0.055509998 -0.016685674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053648444 -0.076620716 0.025016769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031642276 0.086219271 -0.029693868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003284322 -0.011792349 0.004167751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.073720942 -0.006989988 0.003579865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010168391 0.000484995 -0.000041489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000869604 0.017535624 -0.006016313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035757004 0.062710453 -0.022599594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006073486 -0.008357424 0.002638366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000268575 0.007778513 -0.002610791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000447236 -0.009162667 0.003134453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011696518 0.020197638 -0.007076345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002671147 -0.000259984 0.000160025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007303855 -0.011929994 0.003929324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027083062 -0.030389025 0.010117846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000794565 -0.006637667 0.009196559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004190621 0.002251106 -0.010187804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000110041 0.001019197 -0.000386617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001062723 -0.000234270 0.000037731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000816278 0.003622744 -0.001187243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003327972 -0.007280901 0.002454594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000082837 0.002338720 -0.000818523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007308070 0.002857695 -0.001739318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003107881 -0.000326819 -0.000270904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000199423 0.002387906 0.000619606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002262658 -0.004415071 0.000539081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005840074 -0.001834244 0.001766671</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.086219271</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.023016141</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">-947.686946436381</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687206525052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000260088671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687199402637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007122416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687208529966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009127330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687275080976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066551010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687235612411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000039468564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687272809617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037197206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687276551104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003741487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687276553314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687276575471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687276576503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687276576558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687276576582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687276576598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-947.687276577</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.434672960401e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.884924818899e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.659253157751e+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=250283378.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153428 IEndB=      153428 NGot=   939524096 MDV=   693937579</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937579 LenY=   693893038</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=  22155 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="210">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="210">-18.817580 -18.816774 -18.806074 -18.759364 -18.748133 -14.227878 -14.103274 -10.036503 -10.007494 -10.001084 -9.999163 -9.995812 -9.964131 -9.958400 -9.955988 -9.952156 -9.947790 -9.946499 -9.893034 -1.126854 -1.010090 -0.971781 -0.951558 -0.941463 -0.929260 -0.836488 -0.766217 -0.763582 -0.727489 -0.701337 -0.676584 -0.636955 -0.613109 -0.590867 -0.583429 -0.551071 -0.521830 -0.516301 -0.493768 -0.485496 -0.480403 -0.465848 -0.455058 -0.440668 -0.433282 -0.432179 -0.425544 -0.416630 -0.401470 -0.398746 -0.376866 -0.368339 -0.364970 -0.360069 -0.348832 -0.344331 -0.339119 -0.324025 -0.293381 -0.286065 -0.278992 -0.273090 -0.271458 -0.255768 -0.254989 -0.235175 -0.226913 -0.204718 -0.157194 -0.109077 -0.090415 -0.063144 -0.033573 0.001536 0.036394 0.037480 0.054866 0.088147 0.093485 0.099073 0.101857 0.107375 0.114276 0.121784 0.138756 0.143903 0.148991 0.156341 0.158609 0.164317 0.171673 0.181429 0.193226 0.193528 0.201418 0.204020 0.212512 0.218590 0.227120 0.242164 0.244980 0.256971 0.266151 0.270766 0.278000 0.281799 0.285539 0.287417 0.293531 0.303663 0.305926 0.310791 0.311677 0.331767 0.339191 0.341257 0.351738 0.357636 0.360979 0.371168 0.377469 0.382054 0.391670 0.408356 0.415306 0.421175 0.438814 0.450778 0.467460 0.469095 0.479371 0.498997 0.505508 0.513145 0.517856 0.527884 0.538652 0.549073 0.576306 0.588220 0.590903 0.602801 0.626319 0.644440 0.662451 0.664895 0.678224 0.703969 0.712354 0.727167 0.746659 0.771836 0.776491 0.782908 0.809535 0.816380 0.824340 0.829336 0.868229 0.874841 0.886451 0.899394 0.906390 0.924529 0.949468 0.959703 0.979596 0.994125 1.022979 1.044324 1.063473 1.066991 1.078873 1.092290 1.102763 1.111663 1.118533 1.173247 1.202743 1.232975 1.258833 1.277890 1.315609 1.351178 1.405325 1.445655 1.534343 1.655698 1.700624 1.740775 1.772573 22.219767 22.424556 22.492091 22.508074 22.534941 22.548952 22.595697 22.613968 22.655628 22.679346 22.692306 22.740740 31.326361 31.449726 41.432461 41.514424 41.542457 41.556197 41.562678</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="210">29.116646 29.116767 29.115097 29.117334 29.117108 22.046743 22.044432 15.956139 15.954246 15.955171 15.954470 15.954285 15.952960 15.952314 15.959503 15.953971 15.952795 15.953818 15.956836 2.499486 2.473208 2.819134 2.123429 2.391519 2.785338 1.628228 1.772048 1.805987 1.682697 1.564049 1.920707 1.666863 1.598255 1.862541 1.697415 1.409017 2.247543 1.562821 1.609090 1.703122 1.815314 2.029056 1.654709 1.786861 1.415990 1.384780 1.424609 1.515400 1.887289 1.485050 1.775302 1.707588 1.288866 1.356308 1.327615 1.964083 1.437670 1.407959 1.898152 2.271294 1.484510 2.388902 1.461150 2.324187 2.590619 2.418094 1.844221 2.434940 2.417596 1.685602 2.060258 1.750302 2.115833 1.255886 2.516679 2.251577 2.242023 1.572563 1.913045 2.132699 1.434145 1.353586 1.484018 2.007024 1.767748 2.090427 1.751619 1.048402 2.035041 1.299074 1.523237 2.051995 1.688971 1.334620 1.685255 1.903472 1.536281 1.304514 1.771125 1.863086 1.340438 1.477788 1.705187 1.777303 1.556603 1.633050 1.472158 2.138733 1.753706 1.993382 1.653314 1.826180 1.762010 2.015626 2.124049 1.521997 1.789803 1.584413 2.138283 2.085628 1.923221 2.043070 1.870605 1.861424 1.963565 2.465861 2.681326 1.950577 2.458410 2.488204 1.733739 2.027696 1.749437 2.285331 1.971321 2.747323 2.663639 2.548121 2.938128 2.812596 2.033149 2.892843 2.185944 2.490273 2.595119 2.563176 2.331593 2.521662 2.442783 2.467497 2.558073 2.769398 2.291255 2.565458 2.616723 2.599189 2.509490 2.469816 2.523914 2.706698 2.967018 2.802692 2.619252 2.730389 2.951514 2.788689 2.859838 2.871564 2.727073 2.982355 2.951811 2.842024 2.539392 2.698491 2.731018 2.878994 2.858730 3.044670 2.729599 3.038769 2.830135 2.761604 2.938808 3.883818 3.135709 3.751818 4.833839 5.068038 5.211299 5.357111 5.350069 57.412025 57.409663 57.406451 57.410386 57.401241 57.406495 57.407096 57.380935 57.399341 57.396581 57.387257 57.383093 80.066772 80.071304 105.851641 105.848698 105.838356 105.840948 105.842724</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.434672960401D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4530S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-16T18:11:56.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O N N C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.228573 -0.160153 -0.251819 -0.168977 -0.181161 -0.416718 0.036374 0.175075 0.376648 0.086328 0.071542 -0.546369 -0.352352 -0.325044 0.401903 -0.408495 0.192267 -0.254767 -0.693301 0.331505 0.287148 0.289751 0.287421 0.289322 0.226025 0.223220 0.256501 0.233518 0.223178</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="63">-14.22788 -14.10327 -10.03650 -10.00749 -10.00108 -9.99916 -9.99581 -9.96413 -9.95840 -9.95599 -9.95216 -9.94779 -9.94650 -9.89303 -1.12685 -1.01009 -0.97178 -0.95156 -0.94146 -0.92926 -0.83649 -0.76622 -0.76358 -0.72749 -0.70134 -0.67658 -0.63695 -0.61311 -0.59087 -0.58343 -0.55107 -0.52183 -0.51630 -0.49377 -0.48550 -0.48040 -0.46585 -0.45506 -0.44067 -0.43328 -0.43218 -0.42554 -0.41663 -0.40147 -0.39875 -0.37687 -0.36834 -0.36497 -0.36007 -0.34883 -0.34433 -0.33912 -0.32403 -0.29338 -0.28607 -0.27899 -0.27309 -0.27146 -0.25577 -0.25499 -0.23517 -0.22691 -0.20472</array>
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                               size="210">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="210">1.13243 0.85920 0.95583 0.90431 1.03608 1.15218 1.22030 0.22208 0.31843 0.43106 1.13255 0.85913 0.97735 0.86490 1.31369 1.06302 0.98535 0.42022 0.24221 0.35094 1.13252 0.85919 0.97169 0.86264 1.23454 1.09304 1.05150 0.38455 0.31115 0.38297 1.13277 0.85880 0.99325 0.92986 1.20600 1.04510 1.03194 0.35659 0.27827 0.35833 1.13276 0.85882 0.99180 0.92964 1.32416 0.92850 1.03268 0.42568 0.21925 0.36067 1.15908 0.83117 0.82433 0.74164 0.99186 1.00644 1.13624 0.09348 0.18683 0.42605 1.15966 0.83046 0.89496 0.64676 1.00384 0.94459 0.95972 0.17508 0.06653 0.29521 1.17436 0.81377 0.75451 0.48526 0.92605 0.89645 0.78238 -0.09894 -0.11987 0.21324 1.17434 0.81387 0.76087 0.34018 0.90585 0.86762 0.81439 -0.14862 -0.08217 0.17566 1.17451 0.81373 0.77802 0.34670 0.90250 0.86951 0.73292 0.05418 0.07645 0.17421 1.17428 0.81390 0.74343 0.49463 0.88809 0.89763 0.84186 -0.05482 -0.15501 0.23854 1.17429 0.81403 0.74554 0.58890 0.91086 0.94172 0.79027 0.14656 0.19528 0.22532 1.17438 0.81398 0.75454 0.59077 0.92066 0.95027 0.73954 0.03278 0.16668 0.20447 1.17441 0.81397 0.76400 0.52470 0.84105 0.98157 0.75470 0.13881 0.15702 0.18716 1.17442 0.81394 0.77047 0.37440 0.77458 0.94984 0.84204 -0.09262 -0.23105 0.19052 1.17436 0.81403 0.75237 0.58019 0.94593 0.91367 0.76065 0.14793 0.10386 0.20864 1.17457 0.81383 0.79988 0.25537 0.90623 0.80041 0.75194 0.08155 0.07979 0.15113 1.17445 0.81417 0.75192 0.60822 0.65265 0.98388 0.93543 0.05367 0.15778 0.12640 1.17423 0.81440 0.72803 0.67479 0.91607 0.92962 0.87274 0.20105 0.21916 0.13745 0.49128 0.17283 0.50384 0.20524 0.50564 0.19869 0.50419 0.19614 0.50547 0.20191 0.51544 0.25632 0.51030 0.25798 0.50862 0.24529 0.50786 0.25450 0.50715 0.27581</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O N N C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.231902 -0.209351 -0.283771 -0.190902 -0.203967 -0.397132 0.023179 0.172798 0.378001 0.077270 0.117471 -0.532751 -0.348080 -0.337400 0.433458 -0.401620 0.185320 -0.258588 -0.667533 0.335888 0.290917 0.295678 0.299665 0.292621 0.228240 0.231723 0.246090 0.237639 0.217038</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.73186297e-01 1.12310969e+00 -2.65141350e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2194 2.8547 -0.6739</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6782</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-132.4814 -103.5645 -108.4431</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1220 1.5250 -0.7115</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.6518 11.2652 6.3866 -3.1220 1.5250 -0.7115</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">290.3385 52.3628 10.3125 -29.4761 -53.1507 18.8392 -8.3436 8.3384 -3.3782 8.8682</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8728.5466 -909.6782 -233.1528 -80.9911 203.8715 147.3626 58.1737 126.4695 88.1631 -1588.7489 -1342.6672 -203.6028 71.5025 39.1336 38.3456</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">-947.6872766</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.81E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.684E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-13.1236609,8.3753992,4.7482616,-2.3211279,1.1337778,-0.528962</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H10N2O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8731863 1.1231097 -0.2651413</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.80921807"
                        y3="-0.68616645"
                        z3="0.40215045">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000229115 -0.000004757 0.000046766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000773 -0.000095260 0.000046604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000024111 -0.000119937 0.000020580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000024367 -0.000039488 -0.000005639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001838 0.000005101 -0.000018664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003745 0.000017760 -0.000025625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000044166 0.000046895 0.000020103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000029547 -0.000080459 0.000020812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000041102 -0.000042646 0.000012504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000049689 0.000176898 -0.000058845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000094317 0.000001789 -0.000017262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000055902 0.000056931 -0.000021754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000015276 0.000009468 -0.000015651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000022937 -0.000016010 0.000004188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000171164 -0.000054211 0.000000816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000090303 0.000020063 -0.000002231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000174689 0.000101080 -0.000011794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000126483 -0.000019713 -0.000031749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000036058 0.000102202 -0.000051356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006408 -0.000002821 0.000011785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011651 -0.000022303 0.000003105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000033267 0.000011307 0.000003229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003931 0.000008864 0.000003985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003040 0.000015860 -0.000008939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000021883 -0.000008123 0.000008849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000027379 0.000018952 -0.000007286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000017444 -0.000021724 0.000037137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007318 0.000003459 0.000010766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005087 -0.000069176 0.000025564</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.33319432"
                        y3="-1.95137985"
                        z3="0.45758129"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.87865289"
                        y3="1.45823332"
                        z3="-0.50872647"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.60298262"
                        y3="-0.90831463"
                        z3="0.30012918"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.26162282"
                        y3="1.27300937"
                        z3="-0.2732443"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.23796734"
                        y3="1.79602887"
                        z3="-0.45527393"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.83622132"
                        y3="0.09198944"
                        z3="0.03147608"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.58490739"
                        y3="-0.53218833"
                        z3="0.15427072"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.12798226"
                        y3="0.74687573"
                        z3="-0.17243802"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.90082135"
                        y3="-0.78477533"
                        z3="0.1993353"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.72862513"
                        y3="0.40778019"
                        z3="-0.09265291"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.52650771"
                        y3="0.95873884"
                        z3="-0.21472564"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.47798048"
                        y3="-1.59686483"
                        z3="0.43872641"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.12120467"
                        y3="1.61898009"
                        z3="-0.41259371"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.36570779"
                        y3="-0.12788906"
                        z3="0.07536905"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.8675797"
                        y3="-1.41344696"
                        z3="0.40483175"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.22295516"
                        y3="0.45586096"
                        z3="-0.10311153"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.30743194"
                        y3="-0.72557956"
                        z3="0.39766728"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.82328948"
                        y3="-1.23162311"
                        z3="-0.95218929"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.61765257"
                        y3="2.71372307"
                        z3="-0.69440019"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.96825805"
                        y3="1.9290265"
                        z3="-0.46268781"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.03241155"
                        y3="-2.56633718"
                        z3="0.68297074"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.75035437"
                        y3="2.48317895"
                        z3="-0.64772647"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.56861032"
                        y3="-2.22271383"
                        z3="0.62141208"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.54049907"
                        y3="-1.42217408"
                        z3="1.21803589"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.69055694"
                        y3="0.28452003"
                        z3="0.62564651"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.5881844"
                        y3="-0.51488272"
                        z3="-1.75689601"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.37522462"
                        y3="-2.20914061"
                        z3="-1.19864699"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.92167851"
                        y3="-1.3528698"
                        z3="-0.9083895"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13879999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H10N2O5/c1-2-19-12(16)9-6-13-10-5-7(14(17)18)3-4-8(10)11(9)15/h3-6,13H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,13,12,14,15,8,11,9,10,17,6,7,2,3,4,5,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:29OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s4s5;;s6s8;s2s8;s10;s9;s8;s6s11;s7s12;s13s15;s1s3s11;s1;s18;s6;s12;s13;s14;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236011</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H10N2O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.80922"
                        y3="-0.68617"
                        z3="0.40215"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.33319"
                        y3="-1.95138"
                        z3="0.45758"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.87865"
                        y3="1.45823"
                        z3="-0.50873"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.60298"
                        y3="-0.90832"
                        z3="0.30013"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.26162"
                        y3="1.27301"
                        z3="-0.27324"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.23797"
                        y3="1.79603"
                        z3="-0.45527"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.83622"
                        y3="0.09199"
                        z3="0.03148"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.58491"
                        y3="-0.53219"
                        z3="0.15427"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.12798"
                        y3="0.74688"
                        z3="-0.17244"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.90082"
                        y3="-0.78478"
                        z3="0.19934"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.72863"
                        y3="0.40778"
                        z3="-0.09265"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.52651"
                        y3="0.95874"
                        z3="-0.21473"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.47798"
                        y3="-1.59687"
                        z3="0.43873"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.12121"
                        y3="1.61898"
                        z3="-0.41259"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.36571"
                        y3="-0.12789"
                        z3="0.07537"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.86758"
                        y3="-1.41345"
                        z3="0.40483"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.22296"
                        y3="0.45586"
                        z3="-0.10311"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.30743"
                        y3="-0.72558"
                        z3="0.39767"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.82329"
                        y3="-1.23162"
                        z3="-0.95219"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.61765"
                        y3="2.71372"
                        z3="-0.6944"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.96826"
                        y3="1.92903"
                        z3="-0.46269"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.03241"
                        y3="-2.56634"
                        z3="0.68297"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.75035"
                        y3="2.48318"
                        z3="-0.64773"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.56861"
                        y3="-2.22271"
                        z3="0.62141"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.5405"
                        y3="-1.42217"
                        z3="1.21804"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.69056"
                        y3="0.28452"
                        z3="0.62565"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.58818"
                        y3="-0.51488"
                        z3="-1.7569"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.37523"
                        y3="-2.20914"
                        z3="-1.19865"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.92168"
                        y3="-1.35287"
                        z3="-0.90839"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
               </bondArray>
               <formula concise="C12H10N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13879999999983</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/C12H10N2O5/c1-2-19-12(16)9-6-13-10-5-7(14(17)18)3-4-8(10)11(9)15/h3-6,13H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,13,12,14,15,8,11,9,10,17,6,7,2,3,4,5,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:29OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s4s5;;s6s8;s2s8;s10;s9;s8;s6s11;s7s12;s13s15;s1s3s11;s1;s18;s6;s12;s13;s14;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3627.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=000236011-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000236011</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000330 0.000065 0.091558 0.028489</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">-2.842400e-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">1334.5171060863</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.809218"
                                 y3="-0.686166"
                                 z3="0.40215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.333194"
                                 y3="-1.95138"
                                 z3="0.457581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.878653"
                                 y3="1.458233"
                                 z3="-0.508726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.602983"
                                 y3="-0.908315"
                                 z3="0.300129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.261623"
                                 y3="1.273009"
                                 z3="-0.273244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.237967"
                                 y3="1.796029"
                                 z3="-0.455274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.836221"
                                 y3="0.091989"
                                 z3="0.031476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.584907"
                                 y3="-0.532188"
                                 z3="0.154271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.127982"
                                 y3="0.746876"
                                 z3="-0.172438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.900821"
                                 y3="-0.784775"
                                 z3="0.199335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.728625"
                                 y3="0.40778"
                                 z3="-0.092653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.526508"
                                 y3="0.958739"
                                 z3="-0.214726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.47798"
                                 y3="-1.596865"
                                 z3="0.438726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.121205"
                                 y3="1.61898"
                                 z3="-0.412594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.365708"
                                 y3="-0.127889"
                                 z3="0.075369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.86758"
                                 y3="-1.413447"
                                 z3="0.404832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.222955"
                                 y3="0.455861"
                                 z3="-0.103112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.307432"
                                 y3="-0.72558"
                                 z3="0.397667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.823289"
                                 y3="-1.231623"
                                 z3="-0.952189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.617653"
                                 y3="2.713723"
                                 z3="-0.6944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.968258"
                                 y3="1.929026"
                                 z3="-0.462688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.032412"
                                 y3="-2.566337"
                                 z3="0.682971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.750354"
                                 y3="2.483179"
                                 z3="-0.647726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.56861"
                                 y3="-2.222714"
                                 z3="0.621412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.540499"
                                 y3="-1.422174"
                                 z3="1.218036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.690557"
                                 y3="0.28452"
                                 z3="0.625647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.588184"
                                 y3="-0.514883"
                                 z3="-1.756896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.375225"
                                 y3="-2.209141"
                                 z3="-1.198647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.921679"
                                 y3="-1.35287"
                                 z3="-0.908389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H10N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O5/c1-2-19-12(16)9-6-13-10-5-7(14(17)18)3-4-8(10)11(9)15/h3-6,13H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,13,12,14,15,8,11,9,10,17,6,7,2,3,4,5,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:29OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s4s5;;s6s8;s2s8;s10;s9;s8;s6s11;s7s12;s13s15;s1s3s11;s1;s18;s6;s12;s13;s14;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.781103 0.000000 2.330872 4.363321 0.000000 9.415375 7.015934 9.805928 0.000000 9.304552 7.377154 9.145185 2.281109 0.000000 4.824539 4.164724 4.130802 6.055370 5.054088 0.000000 8.688299 6.512957 8.837843 1.288684 1.291754 4.927943 0.000000 4.403804 2.405247 4.932009 5.034266 5.031220 2.431565 4.298645 0.000000 5.172978 3.706062 5.068088 4.794644 4.168209 1.404580 3.771140 1.427471 0.000000 2.917127 1.270671 3.794722 6.505758 6.514102 2.895842 5.806078 1.507720 2.569088 0.000000 2.402169 2.454538 2.428825 7.459146 7.045907 2.434382 6.573609 2.509371 2.877769 1.480778 0.000000 6.574775 4.880378 6.431331 3.635336 2.753733 2.448742 2.479243 2.475649 1.415115 3.867541 4.292390 0.000000 5.365182 2.833502 6.238975 4.184371 4.801982 3.721370 3.780987 1.418461 2.447272 2.524974 3.818806 2.838578 0.000000 3.633582 3.680980 2.763802 7.218719 6.393716 1.371319 6.166022 2.803512 2.424269 2.490194 1.392238 3.712261 4.221631 0.000000 7.204028 5.054788 7.438932 2.380122 2.382969 3.710230 1.487508 2.811145 2.415376 4.318580 5.125173 1.403272 2.419387 4.839633 0.000000 6.716292 4.235405 7.388694 2.783622 3.661731 4.237379 2.506248 2.459674 2.833097 3.826004 4.968849 2.475368 1.402062 5.076830 1.417511 0.000000 1.379572 3.111331 1.264600 8.939841 8.525535 3.728009 8.068509 3.942372 4.361210 2.650086 1.495140 5.772492 5.158106 2.421978 6.616880 6.391161 0.000000 1.498739 4.159416 2.762607 10.912381 10.777263 6.151217 10.183134 5.900534 6.626289 4.411469 3.785866 8.036328 6.841245 4.866003 8.699682 8.203904 2.447780 0.000000 2.487617 4.760930 3.348670 11.499240 11.384613 6.793558 10.786320 6.540523 7.269294 5.075074 4.493631 8.663755 7.441544 5.525097 9.311915 8.798055 3.214074 1.531110 0.000000 5.688484 5.186140 4.671991 6.241936 4.880521 1.021521 5.019632 3.355183 2.097944 3.917144 3.344323 2.637003 4.539307 2.074007 4.027296 4.827423 4.494200 6.937438 7.557641 0.000000 7.315829 5.865742 6.863232 3.946412 2.392858 2.733538 2.666119 3.481174 2.206431 4.772082 4.950942 1.094571 3.932605 4.101505 2.162954 3.454686 6.374216 8.733510 9.355245 2.488932 0.000000 5.201469 2.454601 6.460330 4.877061 5.791472 4.577880 4.686161 2.148848 3.423191 2.673061 4.131621 3.932473 1.094560 4.832723 3.429210 2.185030 5.278234 6.607829 7.173273 5.472496 5.026761 0.000000 3.922488 4.589231 2.366325 8.153050 7.125487 2.112495 7.040034 3.897317 3.394918 3.481198 2.148455 4.561026 5.315005 1.094512 5.789182 6.133261 2.564211 4.903242 5.520983 2.379661 4.754642 5.917107 0.000000 7.539324 4.912041 8.383812 2.443264 3.985823 5.329421 2.704203 3.461009 3.924962 4.713983 5.957356 3.450615 2.189930 6.149971 2.174310 1.092366 7.336556 9.004199 9.574249 5.899824 4.332741 2.560111 7.214397 0.000000 2.050539 4.308105 3.747023 11.193024 11.232710 6.822570 10.553527 6.280467 7.148904 4.792770 4.426852 8.532184 7.063773 5.606936 9.072011 8.447317 3.262431 1.101167 2.196851 7.660672 9.298082 6.693173 5.753090 9.163661 0.000000 2.128760 4.900419 2.438729 11.361024 11.033375 6.212926 10.545291 6.345916 6.880639 4.926125 4.028406 8.287397 7.413668 4.872136 9.082336 8.727747 2.578664 1.104111 2.192230 6.887457 8.880538 7.302670 4.688366 9.592623 1.812801 0.000000 2.802773 5.007232 2.893719 11.385445 11.095769 6.401451 10.594092 6.462191 7.014943 5.086360 4.303162 8.390356 7.478109 5.129758 9.147630 8.773849 3.044939 2.182970 1.102971 7.075677 8.992239 7.348041 4.994755 9.613528 3.110574 2.515161 0.000000 2.708206 4.375791 4.020616 11.156143 11.230506 6.935554 10.539546 6.337644 7.216844 4.899333 4.622682 8.569769 7.072644 5.776597 9.075166 8.434934 3.596484 2.180314 1.103197 7.771965 9.342364 6.687742 5.954920 9.127156 2.546957 3.105773 1.796525 0.000000 3.442299 5.784052 4.161975 12.590683 12.479243 7.834629 11.883567 7.625720 8.351503 6.148212 5.543746 9.751561 8.510495 6.536299 10.406666 9.877136 4.195300 2.169117 1.105929 8.568810 10.429782 8.201981 6.444053 10.636874 2.536562 2.559292 1.788965 1.791360 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H10N2O5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.748321"
                                 y3="-0.579233"
                                 z3="-0.416247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.322877"
                                 y3="-1.901941"
                                 z3="-0.096563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.759393"
                                 y3="1.716802"
                                 z3="-0.014914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.641635"
                                 y3="-1.070609"
                                 z3="0.07012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.369743"
                                 y3="1.193578"
                                 z3="0.124792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.36716"
                                 y3="1.903124"
                                 z3="0.004342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.907269"
                                 y3="-0.011677"
                                 z3="0.07891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.639906"
                                 y3="-0.512432"
                                 z3="-0.05226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.223128"
                                 y3="0.789522"
                                 z3="-0.00284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.852713"
                                 y3="-0.72146"
                                 z3="-0.092433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.64121"
                                 y3="0.531848"
                                 z3="-0.106415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.627136"
                                 y3="0.961039"
                                 z3="0.040681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.498369"
                                 y3="-1.641611"
                                 z3="-0.057413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.996172"
                                 y3="1.764164"
                                 z3="-0.045994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.431089"
                                 y3="-0.18908"
                                 z3="0.033053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.892586"
                                 y3="-1.499403"
                                 z3="-0.015976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.132248"
                                 y3="0.628368"
                                 z3="-0.160565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.246482"
                                 y3="-0.56912"
                                 z3="-0.456645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.818878"
                                 y3="-0.739816"
                                 z3="0.953151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.775531"
                                 y3="2.838625"
                                 z3="0.04404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.099304"
                                 y3="1.947774"
                                 z3="0.079357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.022317"
                                 y3="-2.626591"
                                 z3="-0.092789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.597455"
                                 y3="2.678645"
                                 z3="-0.034255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.567293"
                                 y3="-2.358484"
                                 z3="-0.019452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.483677"
                                 y3="-1.425613"
                                 z3="-1.10682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.583502"
                                 y3="0.374757"
                                 z3="-0.919868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.578427"
                                 y3="0.132679"
                                 z3="1.583611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.416235"
                                 y3="-1.649847"
                                 z3="1.42935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.91952"
                                 y3="-0.832968"
                                 z3="0.898491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H10N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O5/c1-2-19-12(16)9-6-13-10-5-7(14(17)18)3-4-8(10)11(9)15/h3-6,13H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,13,12,14,15,8,11,9,10,17,6,7,2,3,4,5,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:29OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s4s5;;s6s8;s2s8;s10;s9;s8;s6s11;s7s12;s13s15;s1s3s11;s1;s18;s6;s12;s13;s14;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2385070 0.1535851 0.1385035</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= 9045 NPrTT= 47400 LenC2= 7591 LenP2D= 24917.</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= 210 RedAO= T EigKep= 4.13D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-947.175154525214</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.209868243688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034713718474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.912140551945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.297727691743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.376472729912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.464332177967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.570300879022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193828149110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.240483289066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.329817589956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.618348388003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.377865098936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.671732088605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053383700602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.682530856746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010798768141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.686996457981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004465601235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687233714560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000237256579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687251456185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017741625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687269620743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018164558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687160636844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000108983899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687270169164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109532320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687278100467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007931303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687278824086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000723619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687278871424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687278905916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687278908335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687278908906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687278908931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.687278908915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-947.687278909</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.434674305960e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.884925198243e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.659253382652e+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=250283722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153772 IEndB=      153772 NGot=   939524096 MDV=   693937235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937235 LenY=   693892694</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=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523592 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=250138762.</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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 1.07D-14 1.11D-09 XBig12= 7.34D+02 1.44D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.07D-14 1.11D-09 XBig12= 6.94D+02 6.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.07D-14 1.11D-09 XBig12= 1.77D+00 1.34D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.07D-14 1.11D-09 XBig12= 2.02D-03 4.75D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.07D-14 1.11D-09 XBig12= 3.26D-07 5.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 1.07D-14 1.11D-09 XBig12= 3.59D-11 8.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.07D-14 1.11D-09 XBig12= 8.00D-15 1.33D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 448 with 90 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 178.36 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">288.593 2.130 173.197 3.241 2.676 73.304</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">499.286 25.625 509.380 10.383 15.542 110.189</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">PT1782.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-16T18:19:30.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.81757 -18.81677 -18.80607 -18.75936 -18.74813 -14.22787 -14.10327 -10.03650 -10.00749 -10.00108 -9.99916 -9.99581 -9.96413 -9.95840 -9.95599 -9.95215 -9.94779 -9.94650 -9.89304 -1.12685 -1.01009 -0.97178 -0.95156 -0.94146 -0.92926 -0.83649 -0.76622 -0.76358 -0.72749 -0.70134 -0.67658 -0.63695 -0.61311 -0.59087 -0.58343 -0.55107 -0.52183 -0.51630 -0.49377 -0.48549 -0.48040 -0.46585 -0.45506 -0.44067 -0.43328 -0.43218 -0.42554 -0.41663 -0.40147 -0.39875 -0.37686 -0.36834 -0.36497 -0.36006 -0.34883 -0.34433 -0.33912 -0.32403 -0.29338 -0.28606 -0.27899 -0.27309 -0.27146 -0.25577 -0.25498 -0.23517 -0.22691 -0.20472</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.15719 -0.10908 -0.09042 -0.06314 -0.03357 0.00154 0.03640 0.03748 0.05486 0.08816 0.09349 0.09908 0.10185 0.10738 0.11428 0.12179 0.13876 0.14391 0.14899 0.15636 0.15862 0.16432 0.17168 0.18143 0.19323 0.19353 0.20142 0.20403 0.21250 0.21863 0.22711 0.24217 0.24501 0.25695 0.26616 0.27079 0.27802 0.28181 0.28554 0.28741 0.29355 0.30368 0.30592 0.31079 0.31170 0.33178 0.33920 0.34124 0.35176 0.35764 0.36097 0.37118 0.37748 0.38208 0.39168 0.40836 0.41530 0.42117 0.43881 0.45079 0.46746 0.46909 0.47935 0.49902 0.50552 0.51316 0.51787 0.52789 0.53866 0.54908 0.57630 0.58822 0.59092 0.60280 0.62632 0.64443 0.66246 0.66490 0.67822 0.70398 0.71235 0.72716 0.74666 0.77184 0.77648 0.78292 0.80954 0.81639 0.82434 0.82930 0.86824 0.87484 0.88646 0.89939 0.90640 0.92452 0.94946 0.95969 0.97959 0.99412 1.02297 1.04434 1.06347 1.06699 1.07887 1.09228 1.10275 1.11166 1.11854 1.17325 1.20276 1.23299 1.25883 1.27789 1.31559 1.35118 1.40532 1.44565 1.53435 1.65571 1.70064 1.74079 1.77258 22.21977 22.42456 22.49209 22.50808 22.53494 22.54895 22.59570 22.61396 22.65563 22.67935 22.69231 22.74074 31.32637 31.44973 41.43247 41.51443 41.54246 41.55620 41.56268</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O N N C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.231921 -0.209341 -0.283817 -0.190912 -0.203981 -0.397149 0.023186 0.172809 0.377996 0.077321 0.117428 -0.532725 -0.348243 -0.337333 0.433485 -0.401564 0.185396 -0.258546 -0.667574 0.335886 0.290927 0.295727 0.299659 0.292579 0.228246 0.231697 0.246074 0.237642 0.217047</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.231921 -0.209341 -0.283817 -0.190912 -0.203981 -0.061262 0.023186 0.172809 0.377996 0.077321 0.117428 -0.241798 -0.052515 -0.037674 0.433485 -0.108984 0.185396 0.201396 0.033189</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.35768459e-01 1.18104753e+00 -2.60219521e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.88592814e+02 2.12969211e+00 1.73197486e+02 3.24074681e+00 2.67617864e+00 7.33035833e+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">-6.1549 -0.0007 0.0003 0.0006 2.8867 4.6880 13.0345 35.6614 54.7567</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">12.9826 35.6475 54.7512 62.7430 82.8557 85.6067 108.3799 166.4631 184.2088 213.8629 245.8677 254.7282 281.1993 298.4740 314.4160 368.2705 392.1130 416.7279 437.4986 490.5171 492.6261 498.7031 556.8612 566.5742 583.3904 639.9093 651.5278 660.1016 708.3348 712.1593 731.6027 742.7419 788.5711 807.2632 819.5827 827.5351 878.8209 900.5999 914.9673 915.0659 966.6556 1003.5207 1015.4879 1067.3368 1088.6586 1095.4072 1117.1784 1155.7525 1158.6801 1202.2787 1221.6784 1246.6995 1278.0974 1278.7898 1290.8204 1349.6954 1364.0097 1371.8514 1391.4468 1398.5757 1426.7519 1455.2017 1462.8184 1467.6188 1485.1195 1512.3640 1556.0086 1565.1304 1593.3966 1612.6443 1639.8825 2994.0777 3032.3144 3089.5865 3097.4685 3123.3604 3159.4416 3162.1644 3163.9896 3191.6302 3553.0787</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">5.5155 4.3025 9.7865 7.2434 6.7637 4.3702 4.0851 5.4566 4.7404 1.4727 4.4692 5.4130 6.4329 4.5653 4.9701 7.0858 8.7321 3.2389 3.8741 4.0114 8.6283 7.3640 6.5367 4.7981 6.1534 1.3404 7.0899 4.6521 5.8447 4.6521 5.3024 8.9862 2.6104 3.9400 1.8787 3.5124 1.5989 5.2546 1.8257 3.5755 1.3770 2.6166 1.3415 2.7184 2.5862 2.1686 2.2829 1.7684 1.6800 4.1335 4.7666 1.4447 1.1282 2.7504 2.4084 1.6962 1.9912 6.1085 1.2359 4.6106 6.3604 1.1210 1.0456 3.2635 1.0523 2.9775 10.1503 6.8491 4.9398 7.4153 7.0292 1.0361 1.0599 1.0977 1.1022 1.1065 1.0924 1.0906 1.0941 1.0954 1.0784</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0005 0.0032 0.0173 0.0168 0.0274 0.0189 0.0283 0.0891 0.0948 0.0397 0.1592 0.2069 0.2997 0.2396 0.2895 0.5662 0.7910 0.3314 0.4369 0.5687 1.2337 1.0791 1.1943 0.9075 1.2339 0.3234 1.7732 1.1943 1.7278 1.3901 1.6721 2.9208 0.9564 1.5128 0.7435 1.4172 0.7276 2.5111 0.9005 1.7640 0.7581 1.5525 0.8151 1.8246 1.8059 1.5332 1.6787 1.3918 1.3288 3.5203 4.1916 1.3230 1.0858 2.6500 2.3643 1.8205 2.1828 6.7733 1.4099 5.3135 7.6284 1.3987 1.3183 4.1415 1.3674 4.0125 14.4795 9.8853 7.3894 11.3620 11.1374 5.4726 5.7418 6.1733 6.2304 6.3598 6.4246 6.4249 6.4535 6.5743 8.0209</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">2.2215 0.4358 0.1179 6.1502 5.7522 0.1338 0.3229 7.8826 2.3014 2.5556 3.5085 4.4366 0.6839 2.6828 17.0901 1.7217 9.7367 6.0458 4.4393 0.0801 3.0221 2.9126 0.1665 6.0529 5.5840 85.6670 2.6224 5.5986 30.2639 12.4173 12.6925 40.6917 6.7814 11.8058 6.1529 1.0689 13.9471 28.3337 40.2151 15.2904 8.4633 42.6399 0.0507 4.2541 220.5199 15.8310 183.8334 82.5930 0.8651 113.5170 191.5702 43.1713 2.6051 237.2313 32.7874 4.5569 15.0046 88.8549 22.8631 59.1031 11.5829 37.0953 17.0847 110.2781 15.3973 193.1489 70.2710 214.2356 67.2440 99.3520 140.6971 22.1689 34.5730 37.5759 4.1495 26.1218 6.5099 1.7787 3.4928 1.8793 75.7276</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">0.02 0.06 -0.15 -0.03 0.03 0.26 -0.01 0.01 0.19 -0.01 -0.02 -0.05 0.01 -0.02 -0.15 0.01 0.02 -0.02 0.00 -0.02 -0.08 -0.01 0.01 0.08 0.00 0.01 0.01 -0.01 0.02 0.14 0.00 0.03 0.06 0.01 0.00 -0.04 -0.02 0.00 0.11 0.01 0.03 0.01 0.00 -0.01 -0.02 -0.02 -0.01 0.06 0.00 0.03 0.05 0.02 0.05 -0.18 0.00 -0.21 -0.22 0.02 0.01 -0.06 0.02 0.00 -0.11 -0.03 0.01 0.17 0.02 0.03 -0.02 -0.02 -0.01 0.08 0.05 0.16 -0.33 0.02 0.13 -0.02 -0.02 -0.32 -0.06 0.00 -0.29 -0.38 0.00 -0.20 -0.26 -0.01 0.06 -0.05 -0.02 0.04 -0.11 0.00 0.03 0.13 -0.03 -0.04 0.18 0.00 -0.03 0.04 0.01 0.02 -0.14 -0.01 -0.03 0.08 -0.01 0.02 -0.07 0.00 0.01 -0.10 -0.01 0.03 -0.09 0.00 0.04 -0.08 0.00 0.00 -0.06 -0.02 0.01 -0.01 0.01 0.04 -0.11 -0.01 -0.01 0.01 -0.02 0.00 0.03 0.00 0.04 0.01 -0.02 0.03 0.10 0.14 -0.24 0.13 0.02 0.02 -0.17 0.01 0.00 -0.07 -0.03 0.01 0.00 0.02 0.04 -0.11 -0.03 -0.01 0.09 -0.07 0.14 -0.03 -0.09 0.11 0.31 0.20 -0.36 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                        <array dataType="xsd:double" id="a1.47" size="3">0.000012341 0.000132026 -0.000023647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000008996 0.000003392 0.000003545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000035530 -0.000008026 -0.000015261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000004200 -0.000010240 0.000024000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000013215 0.000008988 0.000016785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000014638 0.000029989 0.000002438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000028107 -0.000011909 -0.000001084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000016627 -0.000007022 -0.000020503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000006339 -0.000014889 0.000040846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000019969 -0.000033795 0.000000640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000005998 -0.000068790 0.000029212</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.333194"
                        y3="-1.95138"
                        z3="0.457581"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.878653"
                        y3="1.458233"
                        z3="-0.508726"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.602983"
                        y3="-0.908315"
                        z3="0.300129"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.261623"
                        y3="1.273009"
                        z3="-0.273244"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.237967"
                        y3="1.796029"
                        z3="-0.455274"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.836221"
                        y3="0.091989"
                        z3="0.031476"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.584907"
                        y3="-0.532188"
                        z3="0.154271"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.127982"
                        y3="0.746876"
                        z3="-0.172438"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.900821"
                        y3="-0.784775"
                        z3="0.199335"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.728625"
                        y3="0.40778"
                        z3="-0.092653"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.526508"
                        y3="0.958739"
                        z3="-0.214726"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.47798"
                        y3="-1.596865"
                        z3="0.438726"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.121205"
                        y3="1.61898"
                        z3="-0.412594"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.365708"
                        y3="-0.127889"
                        z3="0.075369"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.86758"
                        y3="-1.413447"
                        z3="0.404832"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.222955"
                        y3="0.455861"
                        z3="-0.103112"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.307432"
                        y3="-0.72558"
                        z3="0.397667"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.823289"
                        y3="-1.231623"
                        z3="-0.952189"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.617653"
                        y3="2.713723"
                        z3="-0.6944"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.968258"
                        y3="1.929026"
                        z3="-0.462688"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.032412"
                        y3="-2.566337"
                        z3="0.682971"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.750354"
                        y3="2.483179"
                        z3="-0.647726"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.56861"
                        y3="-2.222714"
                        z3="0.621412"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.540499"
                        y3="-1.422174"
                        z3="1.218036"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.690557"
                        y3="0.28452"
                        z3="0.625647"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.588184"
                        y3="-0.514883"
                        z3="-1.756896"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.375225"
                        y3="-2.209141"
                        z3="-1.198647"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.921679"
                        y3="-1.35287"
                        z3="-0.908389"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13879999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H10N2O5/c1-2-19-12(16)9-6-13-10-5-7(14(17)18)3-4-8(10)11(9)15/h3-6,13H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,13,12,14,15,8,11,9,10,17,6,7,2,3,4,5,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:29OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s4s5;;s6s8;s2s8;s10;s9;s8;s6s11;s7s12;s13s15;s1s3s11;s1;s18;s6;s12;s13;s14;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
