<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000047700</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-May-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">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.2280"
                        y3="1.0058"
                        z3="0.3151"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.1072"
                        y3="-1.7949"
                        z3="0.0525"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.3084"
                        y3="1.2481"
                        z3="-0.7736"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.6486"
                        y3="-0.0913"
                        z3="-0.9224"/>
                  <atom elementType="N" id="a5" x3="0.2997" y3="0.3172" z3="0.8616"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.7200"
                        y3="-0.3625"
                        z3="0.0915"/>
                  <atom elementType="C" id="a7" x3="1.6611" y3="0.0605" z3="1.2278"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.9030"
                        y3="-0.2507"
                        z3="-0.0086"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.5203"
                        y3="-0.6564"
                        z3="0.2804"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.9138"
                        y3="-0.9492"
                        z3="-0.5558"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.5674"
                        y3="0.3844"
                        z3="0.0610"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.0005"
                        y3="-0.0430"
                        z3="-0.5849"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.5324"
                        y3="1.1320"
                        z3="-0.0444"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.7751"
                        y3="-0.9835"
                        z3="1.5365"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.9208"
                        y3="0.7133"
                        z3="2.0666"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.0778"
                        y3="1.2455"
                        z3="1.0299"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.9042"
                        y3="-1.9738"
                        z3="-0.8986"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.9999"
                        y3="-0.2234"
                        z3="-0.9537"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.9778"
                        y3="2.0980"
                        z3="0.1441"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.9358"
                        y3="-1.1193"
                        z3="0.7305"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.9685"
                        y3="-0.9898"
                        z3="-1.1101"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
               </bondArray>
               <formula concise="C 7 H 8 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.08589999999992</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/C7H8N2O4/c10-6(9-12)4-8-7(11)5-2-1-3-13-5/h1-3,8-9,12H,4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,13,7,8,11,9,5,6,3,2,4,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1,11.1/rA:21OO1O1ONNCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5;s1;s2s5s8;s8;s3s6s7;s10;s1s12;s7;s7;s5;s10;s12;s13;s6;s4;/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-16549.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=000047700.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000047700</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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 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="21">0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 10 10 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">8 13 9 11 6 21 7 9 16 11 20 11 14 15 9 10 12 17 13 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.3376 1.3589 1.2324 1.2287 1.4014 0.972 1.433 1.3993 1.0162 1.3738 1.0137 1.5125 1.0946 1.0942 1.4697 1.345 1.4153 1.0805 1.3755 1.0804 1.0803</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">8 6 7 7 9 4 4 11 5 5 5 11 11 14 1 1 9 2 2 5 8 8 12 3 3 6 10 10 13 1 1 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">13 21 9 16 16 11 20 20 11 14 15 14 15 15 9 10 10 5 8 8 12 17 17 6 7 7 13 18 18 12 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">104.859 100.3056 122.5636 118.3117 119.1243 115.7644 117.3533 126.7616 109.4977 109.9904 108.3325 111.0627 108.7479 109.1542 116.1237 113.8093 130.067 121.5432 122.2772 116.1631 104.6484 127.9429 127.4087 125.0384 123.2462 111.6646 106.1166 127.6153 126.2681 110.5666 115.6348 133.7986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">13 13 8 8 21 21 9 9 9 16 16 16 7 7 16 16 4 4 20 20 5 5 14 14 15 15 1 1 10 10 1 1 9 9 8 8 17 17 10 10 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">8 8 13 13 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">9 10 12 19 11 20 11 14 15 11 14 15 2 8 2 8 3 7 3 7 3 6 3 6 3 6 2 5 2 5 12 17 12 17 13 18 13 18 1 19 1 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">179.9863 -0.0005 0.0071 -179.9953 -141.8309 34.4493 90.0051 -32.3049 -151.5373 -89.7543 147.9357 28.7033 0.0 178.5555 179.7576 -1.6869 -0.0022 -177.4727 -175.8776 6.6519 29.9959 -152.4805 151.6631 -30.8132 -88.2032 89.3204 178.5559 0.0119 -1.4599 179.9961 -0.0059 179.9931 -179.9904 0.0085 0.0097 -179.9964 -179.9892 0.0047 -0.0106 179.9923 179.9954 -0.0017</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">105</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 4465 NPrTT= 23302 LenC2= 4032 LenP2D= 13926.</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= 146 RedAO= T EigKep= 1.77D-03 NBF= 146</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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 21 out of a maximum of 105</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="57">0.00169 0.00705 0.01104 0.01198 0.01468 0.01527 0.02039 0.02068 0.02127 0.02294 0.02347 0.02374 0.02495 0.02910 0.03645 0.04954 0.06142 0.06863 0.10303 0.13067 0.14563 0.15652 0.15775 0.15995 0.16117 0.17148 0.21364 0.22176 0.22607 0.24147 0.24674 0.24839 0.24977 0.25620 0.29831 0.32187 0.34282 0.34401 0.35784 0.35943 0.35996 0.36484 0.37846 0.38706 0.44416 0.44928 0.44986 0.45808 0.46210 0.47644 0.49932 0.52641 0.53514 0.55849 0.57494 0.87169 0.88696</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.02709348D-06.</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">0.00157340 0.00000226 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00002271 0.00002266 0.00002266</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="95">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="95">2.68267 2.65218 2.42339 2.42421 2.71545 1.91098 2.78257 2.60816 1.93209 2.57685 1.95234 2.90991 2.08886 2.07952 2.77982 2.62238 2.72838 2.05488 2.62053 2.05564 2.05320 1.85634 1.76500 2.11807 2.08961 2.07550 2.05664 2.02194 2.19195 1.99017 1.89755 1.89883 1.90902 1.86123 1.90556 2.06296 1.90967 2.31055 2.13829 2.11840 2.02649 1.87010 2.18170 2.23138 2.10339 2.16911 2.01034 1.86867 2.21403 2.20048 1.91997 2.02065 2.34256 3.13900 0.00061 0.00238 -3.13864 0.06072 3.04170 1.32775 -0.80717 -2.88065 -1.81337 2.33490 0.26142 -0.07339 3.06856 3.06774 -0.07350 -0.05532 3.11349 -3.01899 0.14982 1.99474 -1.17524 -2.15983 0.95337 -0.10130 3.01191 3.12479 -0.01715 -0.02088 3.12036 -0.00320 3.14009 -3.14098 0.00231 0.00460 -3.14034 -3.13875 -0.00051 -0.00432 3.13655 3.14058 -0.00173</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="95">0.00005 0.00010 -0.00012 0.00004 0.00010 -0.00010 -0.00002 0.00001 0.00002 0.00006 0.00001 -0.00008 0.00004 0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00015 0.00016 -0.00002 0.00000 0.00003 -0.00009 0.00014 -0.00006 0.00000 -0.00003 -0.00001 0.00002 0.00005 -0.00003 -0.00012 0.00010 0.00001 0.00003 0.00008 -0.00010 -0.00001 0.00004 -0.00003 -0.00006 0.00006 0.00001 -0.00003 0.00002 0.00001 0.00008 -0.00009 0.00001 -0.00003 -0.00006 -0.00004 0.00001 -0.00001 -0.00003 -0.00004 -0.00003 0.00003 0.00002 0.00002 0.00008 0.00003 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00005 0.00004 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00013 0.00003 0.00010 0.00000 -0.00016 -0.00007 -0.00005 0.00004 0.00012 0.00006 0.00004 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="95">0.00008 -0.00006 0.00006 -0.00014 0.00022 0.00002 -0.00019 0.00009 0.00003 -0.00009 0.00001 -0.00001 -0.00019 -0.00006 -0.00021 -0.00016 -0.00014 -0.00006 0.00002 -0.00002 -0.00005 -0.00018 0.00148 -0.00017 -0.00006 0.00015 0.00015 -0.00036 -0.00041 -0.00021 0.00017 -0.00037 0.00011 -0.00003 0.00034 -0.00014 0.00011 0.00003 -0.00009 -0.00024 0.00033 0.00001 -0.00011 0.00010 -0.00021 0.00023 -0.00002 -0.00004 -0.00002 0.00006 0.00010 -0.00012 0.00001 -0.00024 -0.00135 -0.00001 0.00051 0.00034 -0.00123 -0.00051 -0.00063 -0.00093 -0.00040 -0.00052 -0.00082 0.00067 0.00035 0.00055 0.00023 -0.00040 -0.00038 0.00129 0.00131 -0.00111 -0.00113 -0.00095 -0.00098 -0.00050 -0.00052 -0.00124 -0.00092 0.00017 0.00049 0.00213 0.00076 0.00082 -0.00055 -0.00210 -0.00109 -0.00069 0.00033 0.00130 0.00064 0.00030 -0.00036</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="95">0.00017 0.00037 -0.00011 0.00019 -0.00012 -0.00020 0.00013 0.00002 0.00000 0.00029 -0.00001 -0.00038 0.00023 0.00006 0.00012 -0.00015 0.00017 0.00008 -0.00008 0.00001 0.00005 -0.00008 -0.00084 0.00041 -0.00020 -0.00021 -0.00028 0.00057 0.00017 0.00053 -0.00024 0.00014 -0.00012 0.00036 -0.00071 -0.00016 0.00002 0.00013 0.00003 0.00043 -0.00047 0.00008 0.00001 -0.00009 -0.00008 -0.00017 0.00025 0.00000 0.00014 -0.00014 -0.00001 -0.00032 0.00034 -0.00024 0.00007 -0.00126 -0.00041 -0.00206 0.00082 -0.00045 -0.00047 0.00044 0.00239 0.00237 0.00328 0.00049 0.00084 -0.00233 -0.00198 0.00120 0.00146 -0.00203 -0.00177 0.00352 0.00325 0.00348 0.00321 0.00278 0.00251 0.00067 0.00032 0.00028 -0.00007 0.00109 -0.00011 0.00145 0.00025 -0.00184 -0.00066 -0.00060 0.00058 0.00193 0.00086 0.00076 -0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="95">0.00025 0.00031 -0.00005 0.00005 0.00010 -0.00017 -0.00006 0.00011 0.00002 0.00020 0.00001 -0.00039 0.00004 0.00000 -0.00009 -0.00031 0.00003 0.00002 -0.00006 -0.00001 0.00000 -0.00026 0.00063 0.00026 -0.00023 -0.00003 -0.00001 0.00034 -0.00012 0.00032 -0.00008 -0.00022 -0.00001 0.00033 -0.00036 -0.00030 0.00013 0.00017 -0.00005 0.00019 -0.00014 0.00009 -0.00011 0.00002 -0.00029 0.00006 0.00023 -0.00004 0.00012 -0.00008 0.00009 -0.00044 0.00035 -0.00048 -0.00128 -0.00128 0.00010 -0.00173 -0.00041 -0.00096 -0.00110 -0.00050 0.00199 0.00185 0.00246 0.00115 0.00118 -0.00178 -0.00175 0.00079 0.00107 -0.00072 -0.00045 0.00242 0.00212 0.00252 0.00223 0.00228 0.00198 -0.00057 -0.00060 0.00045 0.00042 0.00322 0.00065 0.00227 -0.00030 -0.00394 -0.00175 -0.00128 0.00091 0.00323 0.00150 0.00105 -0.00067</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="95">2.68292 2.65249 2.42334 2.42425 2.71554 1.91080 2.78251 2.60827 1.93211 2.57705 1.95235 2.90952 2.08890 2.07952 2.77973 2.62207 2.72841 2.05490 2.62047 2.05562 2.05320 1.85609 1.76563 2.11833 2.08938 2.07547 2.05664 2.02228 2.19182 1.99049 1.89747 1.89861 1.90900 1.86156 1.90520 2.06266 1.90981 2.31072 2.13824 2.11859 2.02636 1.87019 2.18160 2.23140 2.10309 2.16917 2.01057 1.86864 2.21415 2.20040 1.92006 2.02021 2.34291 3.13852 -0.00067 0.00110 -3.13854 0.05899 3.04129 1.32679 -0.80827 -2.88114 -1.81138 2.33675 0.26388 -0.07223 3.06974 3.06596 -0.07525 -0.05453 3.11456 -3.01972 0.14938 1.99715 -1.17312 -2.15731 0.95561 -0.09902 3.01389 3.12422 -0.01775 -0.02043 3.12078 0.00002 3.14074 -3.13872 0.00201 0.00066 3.14109 -3.14003 0.00040 -0.00110 3.13805 -3.14155 -0.00240</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">0.000164 0.000059 0.007718 0.001574</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.216275e-06</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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 10 10 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">8 13 9 11 6 21 7 9 16 11 20 11 14 15 9 10 12 17 13 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.4196 1.4035 1.2824 1.2828 1.437 1.0112 1.4725 1.3802 1.0224 1.3636 1.0331 1.5399 1.1054 1.1004 1.471 1.3877 1.4438 1.0874 1.3867 1.0878 1.0865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">8 6 7 7 9 4 4 11 5 5 5 11 11 14 1 1 9 2 2 5 8 8 12 3 3 6 10 10 13 1 1 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">13 21 9 16 16 11 20 20 11 14 15 14 15 15 9 10 10 5 8 8 12 17 17 6 7 7 13 18 18 12 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">106.3607 101.127 121.3565 119.7259 118.9176 117.837 115.8488 125.5892 114.0282 108.7216 108.795 109.3785 106.6408 109.1806 118.1988 109.4163 132.3846 122.5151 121.3755 116.1095 107.149 125.0023 127.8486 120.5151 124.2811 115.1838 107.0672 126.8546 126.0779 110.0061 115.7748 134.219</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">13 13 8 8 21 21 9 9 9 16 16 16 7 7 16 16 4 4 20 20 5 5 14 14 15 15 1 1 10 10 1 1 9 9 8 8 17 17 10 10 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">8 8 13 13 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">9 10 12 19 11 20 11 14 15 11 14 15 2 8 2 8 3 7 3 7 3 6 3 6 3 6 2 5 2 5 12 17 12 17 13 18 13 18 1 19 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">179.8517 0.0347 0.1364 -179.8307 3.4792 174.2765 76.0745 -46.2472 -165.0489 -103.8986 133.7797 14.978 -4.2047 175.8156 175.7687 -4.2111 -3.1698 178.3901 -172.9755 8.5843 114.2901 -67.3363 -123.7493 54.6244 -5.8038 172.5698 179.0374 -0.9826 -1.1963 178.7837 -0.1834 179.9137 -179.965 0.1321 0.2635 180.0716 -179.8373 -0.0291 -0.2477 179.711 -180.0578</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.2280"
                                 y3="1.0058"
                                 z3="0.3151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.1072"
                                 y3="-1.7949"
                                 z3="0.0525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.3084"
                                 y3="1.2481"
                                 z3="-0.7736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.6486"
                                 y3="-0.0913"
                                 z3="-0.9224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.2997" y3="0.3172" z3="0.8616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.7200"
                                 y3="-0.3625"
                                 z3="0.0915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.6611" y3="0.0605" z3="1.2278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.9030"
                                 y3="-0.2507"
                                 z3="-0.0086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.5203"
                                 y3="-0.6564"
                                 z3="0.2804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.9138"
                                 y3="-0.9492"
                                 z3="-0.5558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.5674"
                                 y3="0.3844"
                                 z3="0.0610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.0005"
                                 y3="-0.0430"
                                 z3="-0.5849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.5324"
                                 y3="1.1320"
                                 z3="-0.0444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.7751"
                                 y3="-0.9835"
                                 z3="1.5365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.9208"
                                 y3="0.7133"
                                 z3="2.0666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.0778"
                                 y3="1.2455"
                                 z3="1.0299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.9042"
                                 y3="-1.9738"
                                 z3="-0.8986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.9999"
                                 y3="-0.2234"
                                 z3="-0.9537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.9778"
                                 y3="2.0980"
                                 z3="0.1441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.9358"
                                 y3="-1.1193"
                                 z3="0.7305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.9685"
                                 y3="-0.9898"
                                 z3="-1.1101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 8 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.08589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N2O4/c10-6(9-12)4-8-7(11)5-2-1-3-13-5/h1-3,8-9,12H,4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,13,7,8,11,9,5,6,3,2,4,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1,11.1/rA:21OO1O1ONNCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5;s1;s2s5s8;s8;s3s6s7;s10;s1s12;s7;s7;s5;s10;s12;s13;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3299114 0.3426984 0.3271111</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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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <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="146">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="146">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="146">1.13226 0.85935 0.95517 0.85998 1.11548 1.14351 1.22078 0.23202 0.25459 0.42280 1.13244 0.85927 0.96937 0.84202 1.26496 1.06972 1.07403 0.41308 0.23894 0.38448 1.13249 0.85920 0.97630 0.83511 1.24200 1.04635 1.10750 0.42440 0.29264 0.29953 1.13252 0.85918 0.97002 0.93217 1.15236 1.12080 1.11819 0.37181 0.31948 0.35543 1.15910 0.83121 0.82254 0.68813 0.97052 1.00766 1.15208 0.13437 0.17767 0.41780 1.15921 0.83109 0.84092 0.68099 0.96544 1.11057 0.99502 0.18331 0.33439 0.23719 1.17418 0.81424 0.73283 0.65028 0.80051 0.97607 0.92142 0.07662 0.22388 0.16242 1.17426 0.81388 0.77669 0.29707 0.95126 0.76702 0.89624 -0.03561 -0.04266 0.18143 1.17445 0.81404 0.79358 0.18326 0.89569 0.85446 0.77760 0.11966 0.06668 0.14732 1.17427 0.81417 0.75332 0.50448 0.89376 0.95610 0.82072 0.03308 0.19540 0.20614 1.17446 0.81416 0.79409 0.16703 0.83894 0.81508 0.86591 0.05049 0.07780 0.09596 1.17432 0.81422 0.75631 0.47101 0.94279 0.88335 0.82614 0.16963 -0.00376 0.23304 1.17438 0.81412 0.77483 0.43999 0.73386 0.98473 0.85743 0.06283 0.13931 0.20443 0.51171 0.24418 0.51466 0.23120 0.49255 0.16858 0.50918 0.20097 0.51300 0.22220 0.51384 0.22109 0.49626 0.18459 0.50232 0.14564</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3686 -1.5061 3.1730</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5316</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-49.4783 -75.7617 -73.9605</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-18.9646 9.9366 6.0121</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.9218 -9.3615 -7.5603 -18.9646 9.9366 6.0121</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">5.1778 11.9378 1.3315 -5.2141 -70.6306 -1.4506 6.7396 -4.2968 2.8946 6.7983</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2858.7735 -409.4355 -259.4854 -363.9621 52.0702 -22.1176 10.1158 -15.1622 3.2345 -536.4676 -609.9141 -104.1720 68.5610 4.3695 -6.7669</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.1971"
                                 y3="1.015164"
                                 z3="0.2354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.282609"
                                 y3="-1.676697"
                                 z3="0.274912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.772529"
                                 y3="1.214845"
                                 z3="0.30554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.821394"
                                 y3="-0.898858"
                                 z3="-1.360619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.401612"
                                 y3="0.540594"
                                 z3="0.997178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.840799"
                                 y3="-0.792016"
                                 z3="-0.315703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.762094"
                                 y3="0.393969"
                                 z3="1.541024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.65185"
                                 y3="-0.276272"
                                 z3="0.011389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.26462"
                                 y3="-0.527511"
                                 z3="0.431341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.604231"
                                 y3="-1.079445"
                                 z3="-0.599845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.862825"
                                 y3="0.324779"
                                 z3="0.466423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.793412"
                                 y3="-0.277862"
                                 z3="-0.766755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.511451"
                                 y3="0.979963"
                                 z3="-0.255502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.7990"
                                 y3="-0.518952"
                                 z3="2.163179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.989136"
                                 y3="1.268762"
                                 z3="2.168832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.064628"
                                 y3="1.449686"
                                 z3="1.035999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.453656"
                                 y3="-2.117505"
                                 z3="-0.886526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.735087"
                                 y3="-0.592285"
                                 z3="-1.211377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.075612"
                                 y3="1.9038"
                                 z3="-0.161978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.092935"
                                 y3="-1.50474"
                                 z3="-0.325213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.367213"
                                 y3="-0.062417"
                                 z3="-1.202299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 8 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.08589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N2O4/c10-6(9-12)4-8-7(11)5-2-1-3-13-5/h1-3,8-9,12H,4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,13,7,8,11,9,5,6,3,2,4,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1,11.1/rA:21OO1O1ONNCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5;s1;s2s5s8;s8;s3s6s7;s10;s1s12;s7;s7;s5;s10;s12;s13;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 3.660141 0.000000 5.973379 4.532273 0.000000 6.514064 3.975298 2.691880 0.000000 2.749332 2.334997 3.506574 4.396150 0.000000 5.380524 2.770528 2.298164 1.436952 3.073945 0.000000 4.214944 2.842459 2.498421 3.785717 1.472473 2.453080 0.000000 1.419607 2.402658 5.633281 5.676832 2.419868 4.533970 3.800529 0.000000 2.480467 1.282403 4.398887 4.477112 1.380176 3.204945 2.487588 1.471016 0.000000 2.291457 3.075021 6.837146 6.473024 3.769629 5.460010 5.081246 1.387704 2.615674 0.000000 5.112029 3.271100 1.282835 2.398797 2.527023 1.363612 1.539858 4.577184 3.241688 5.744342 0.000000 2.285704 4.433481 7.785978 7.663131 4.623803 6.669375 6.053168 2.278551 3.734987 1.443795 6.796277 0.000000 1.403475 4.661981 7.309330 7.649958 4.132108 6.595045 5.601889 2.259971 3.645015 2.276572 6.448397 1.386725 0.000000 4.694535 2.684281 3.217404 4.080632 2.105917 2.702732 1.105379 4.073998 2.694043 5.228470 2.173151 6.318046 6.024753 0.000000 4.618121 3.895497 2.579778 4.529103 2.103148 3.338420 1.100433 4.505382 3.365247 5.854799 2.133690 6.666901 6.018077 1.797806 0.000000 2.318880 3.236371 3.913119 5.134258 1.022417 3.910734 2.169448 2.558912 2.077238 3.939806 3.187447 4.487557 3.710687 2.935845 2.352444 0.000000 3.337387 3.005062 7.161771 6.409845 4.332019 5.487624 5.474764 2.199837 3.009440 1.087395 6.005014 2.278942 3.333381 5.471851 6.367136 4.704084 0.000000 3.334432 5.344369 8.828720 8.563272 5.704981 7.631263 7.124729 3.331872 4.763170 2.269767 7.834812 1.087797 2.209739 7.354407 7.752708 5.570774 2.763467 0.000000 2.115748 5.657289 7.892182 8.464888 4.821567 7.424810 6.265669 3.264566 4.559271 3.355062 7.143535 2.281456 1.086508 6.766620 6.528178 4.210624 4.396203 2.786860 0.000000 5.006855 1.914941 3.258071 2.103979 2.965245 1.033134 2.682795 3.955484 2.661845 4.724369 2.136950 6.029035 6.130885 2.692632 3.731400 3.903410 4.621909 6.945484 7.049522 0.000000 6.805759 4.633793 2.063644 1.011246 4.574638 1.910054 3.810611 6.143932 4.933455 7.070950 2.279855 8.175079 8.003520 4.258002 4.334952 5.190149 7.130733 9.117714 8.730955 2.832299 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9125051 0.3707363 0.3406652</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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 4465 NPrTT= 23302 LenC2= 4059 LenP2D= 14040.</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= 146 RedAO= T EigKep= 1.79D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21.</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">-680.735218520061</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.347263441721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.387955078340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.790092753390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.442829311669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.009757920417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.219665167027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.015854104788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006096184371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.030509999708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014655894920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.031854638825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001344639117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.032006127302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151488477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.032038967259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032839957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.032041134304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002167046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.031999220943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000041913362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.031999086479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000134464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.031999432359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000345880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.031999453771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.031999469842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.031999471510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.031999471572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.031999471578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.031999471583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-681.031999472</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.791895726483e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.138488455062e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.007287093841e+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=59255026.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84292 IEndB=       84292 NGot=   402653184 MDV=   344986347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986347 LenY=   344964590</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=  10731 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.45029851e-01 -5.92555630e-01 1.24835221e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002159407 0.037570867 0.013476130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018078393 -0.052079643 -0.011258310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006347570 0.028641850 -0.029291708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022056322 0.010854896 -0.007465476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027010736 -0.000266898 0.004010677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018469419 0.004172358 0.007142703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003957404 -0.001925517 0.005609553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.073908022 -0.034795159 0.009952988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000993561 0.039733274 0.013833958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020354749 -0.025419647 -0.014739128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011377049 -0.022179982 0.020614560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022459132 0.006020421 -0.004781001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037786780 0.027970597 -0.002163253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000729091 -0.006620659 0.003013158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003115335 0.002812596 0.006858873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002001759 0.003483094 -0.002917376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003312072 -0.003260485 -0.000212190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004520151 -0.000079264 -0.001480348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003657135 0.003126971 -0.000219433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001363857 -0.002403935 0.009399885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013657619 -0.015355736 -0.019384263</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073908022</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019147937</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">-681.078993041370</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079275368961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000282327591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079263474426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011894535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079279943205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016468779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079331186611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051243406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079328176676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003009935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079331610324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003433648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079331644744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079331682921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079331689338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079331689543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079331689581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079331689584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-681.079331690</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.781310824246e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.131467197074e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.004051667392e+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=59255026.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84292 IEndB=       84292 NGot=   402653184 MDV=   344986347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986347 LenY=   344964590</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=  10731 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="146">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="146">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="146">-18.862716 -18.804011 -18.761361 -18.743746 -14.068422 -14.056387 -10.034925 -10.005811 -9.988699 -9.987816 -9.965705 -9.940494 -9.939271 -1.049659 -1.007550 -0.971703 -0.931383 -0.871695 -0.790535 -0.761627 -0.729883 -0.678419 -0.599000 -0.570579 -0.566371 -0.548847 -0.518617 -0.491919 -0.476064 -0.454513 -0.451628 -0.428927 -0.399993 -0.393051 -0.386112 -0.381476 -0.374631 -0.368194 -0.356223 -0.351865 -0.331506 -0.290035 -0.280575 -0.254504 -0.240274 -0.238305 -0.216365 -0.190947 -0.099035 -0.034851 -0.026370 0.014011 0.031413 0.037220 0.063899 0.082370 0.092322 0.097018 0.111396 0.114332 0.124265 0.131409 0.137815 0.153309 0.166562 0.192253 0.211277 0.224447 0.229195 0.245953 0.248510 0.260415 0.269250 0.281170 0.296882 0.301059 0.313318 0.326643 0.328461 0.345899 0.353434 0.364078 0.372175 0.387925 0.395899 0.399015 0.403802 0.434783 0.454936 0.474466 0.482826 0.484255 0.515634 0.542069 0.555273 0.566492 0.589749 0.599229 0.622361 0.634362 0.646566 0.683191 0.712417 0.726061 0.754226 0.781308 0.791173 0.796658 0.804557 0.832220 0.843571 0.865458 0.891974 0.900741 0.923766 0.940954 0.970609 0.978029 1.008839 1.046094 1.090952 1.099065 1.127927 1.158704 1.171936 1.227088 1.289663 1.347000 1.450925 1.604010 1.631736 1.658540 1.723727 22.260938 22.401265 22.409136 22.524448 22.570543 22.609194 22.689703 31.414196 31.466882 41.454407 41.465683 41.533755 41.545656</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="146">29.115994 29.118666 29.117844 29.118555 22.045599 22.045510 15.957227 15.957127 15.954251 15.956750 15.957321 15.955045 15.955530 2.485460 2.354574 2.441174 2.698721 2.160753 2.293422 1.821997 1.801667 1.754923 1.798013 1.689657 1.720519 1.530073 1.464399 1.671791 1.620745 1.578697 1.522894 1.513151 1.416467 1.368258 1.659866 2.020485 1.772658 1.728549 2.255662 2.111646 2.281283 2.095495 1.571810 2.092567 2.053246 1.823049 2.263588 2.372867 1.941910 2.218499 1.750098 2.889305 1.953248 1.996835 1.656175 1.843561 1.859666 1.271311 1.815402 1.391226 1.682090 1.688296 1.517054 1.504390 1.597797 1.342465 1.391607 2.106259 1.861239 1.279533 1.591888 1.405771 1.564001 1.306649 1.744271 1.684100 1.462917 1.665067 1.566390 1.966581 1.826851 2.310985 2.365408 1.922000 2.242714 2.205263 2.213405 2.097741 2.365349 2.688359 2.846144 2.468314 2.467255 2.152758 2.184319 2.367478 2.470457 2.725120 2.205026 2.391233 2.521032 2.427668 2.690211 2.556875 2.733564 2.708502 2.688066 2.581467 2.755337 2.626145 2.786681 2.742233 2.758706 2.856602 2.824429 2.869480 2.622738 2.830602 2.790080 2.961872 2.681620 2.695664 2.817983 2.758983 2.750856 3.414343 3.450377 2.820896 3.780577 4.819198 5.168750 5.186611 5.300432 57.409958 57.402136 57.409224 57.404400 57.385186 57.388648 57.387066 80.073678 80.073069 105.850402 105.844995 105.846090 105.843937</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.781310824246D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2166.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-14T01:43:39.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O N N C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.195932 -0.248289 -0.215511 -0.331953 -0.361076 -0.338136 -0.532440 0.220406 0.173248 -0.351437 0.306078 -0.267061 -0.185919 0.244105 0.254132 0.338866 0.289853 0.264807 0.265077 0.319142 0.352040</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="43">-14.05639 -10.03492 -10.00581 -9.98870 -9.98782 -9.96571 -9.94049 -9.93927 -1.04966 -1.00755 -0.97170 -0.93138 -0.87170 -0.79054 -0.76163 -0.72988 -0.67842 -0.59900 -0.57058 -0.56637 -0.54885 -0.51862 -0.49192 -0.47606 -0.45451 -0.45163 -0.42893 -0.39999 -0.39305 -0.38611 -0.38148 -0.37463 -0.36819 -0.35622 -0.35187 -0.33151 -0.29004 -0.28058 -0.25450 -0.24027 -0.23831 -0.21636 -0.19095</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="98">-0.09903 -0.03485 -0.02637 0.01401 0.03141 0.03722 0.06390 0.08237 0.09232 0.09702 0.11140 0.11433 0.12426 0.13141 0.13781 0.15331 0.16656 0.19225 0.21128 0.22445 0.22920 0.24595 0.24851 0.26042 0.26925 0.28117 0.29688 0.30106 0.31332 0.32664 0.32846 0.34590 0.35343 0.36408 0.37218 0.38792 0.39590 0.39901 0.40380 0.43478 0.45494 0.47447 0.48283 0.48426 0.51563 0.54207 0.55527 0.56649 0.58975 0.59923 0.62236 0.63436 0.64657 0.68319 0.71242 0.72606 0.75423 0.78131 0.79117 0.79666 0.80456 0.83222 0.84357 0.86546 0.89197 0.90074 0.92377 0.94095 0.97061 0.97803 1.00884 1.04609 1.09095 1.09906 1.12793 1.15870 1.17194 1.22709 1.28966 1.34700 1.45093 1.60401 1.63174 1.65854 1.72373 22.26094 22.40126 22.40914 22.52445 22.57054 22.60919 22.68970 31.41420 31.46688 41.45441 41.46568 41.53375 41.54566</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="146">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="146">-18.86272 -18.80401 -18.76136 -18.74375 -14.06842 -14.05639 -10.03492 -10.00581 -9.98870 -9.98782 -9.96571 -9.94049 -9.93927 -1.04966 -1.00755 -0.97170 -0.93138 -0.87170 -0.79054 -0.76163 -0.72988 -0.67842 -0.59900 -0.57058 -0.56637 -0.54885 -0.51862 -0.49192 -0.47606 -0.45451 -0.45163 -0.42893 -0.39999 -0.39305 -0.38611 -0.38148 -0.37463 -0.36819 -0.35622 -0.35187 -0.33151 -0.29004 -0.28058 -0.25450 -0.24027 -0.23831 -0.21636 -0.19095 -0.09903 -0.03485 -0.02637 0.01401 0.03141 0.03722 0.06390 0.08237 0.09232 0.09702 0.11140 0.11433 0.12426 0.13141 0.13781 0.15331 0.16656 0.19225 0.21128 0.22445 0.22920 0.24595 0.24851 0.26042 0.26925 0.28117 0.29688 0.30106 0.31332 0.32664 0.32846 0.34590 0.35343 0.36408 0.37218 0.38792 0.39590 0.39901 0.40380 0.43478 0.45494 0.47447 0.48283 0.48426 0.51563 0.54207 0.55527 0.56649 0.58975 0.59923 0.62236 0.63436 0.64657 0.68319 0.71242 0.72606 0.75423 0.78131 0.79117 0.79666 0.80456 0.83222 0.84357 0.86546 0.89197 0.90074 0.92377 0.94095 0.97061 0.97803 1.00884 1.04609 1.09095 1.09906 1.12793 1.15870 1.17194 1.22709 1.28966 1.34700 1.45093 1.60401 1.63174 1.65854 1.72373 22.26094 22.40126 22.40914 22.52445 22.57054 22.60919 22.68970 31.41420 31.46688 41.45441 41.46568 41.53375 41.54566</array>
                        <matrix cols="146"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="146">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="146">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="146">1.13238 0.85930 0.95563 0.89350 1.06673 1.13946 1.21492 0.24374 0.31565 0.43643 1.13249 0.85925 0.96567 0.87569 1.22557 1.05989 1.09926 0.40770 0.27355 0.41759 1.13254 0.85921 0.97103 0.86947 1.07545 1.10610 1.18847 0.32320 0.35755 0.44653 1.13255 0.85919 0.96814 0.92891 1.06425 1.20035 1.10506 0.31796 0.39831 0.40318 1.15915 0.83117 0.82490 0.70412 0.98431 0.99749 1.12988 0.17412 0.16283 0.40440 1.15932 0.83099 0.84845 0.70615 0.99249 1.06687 0.97750 0.25925 0.24144 0.22357 1.17427 0.81423 0.73209 0.67436 0.77207 0.99147 0.89463 0.02826 0.24669 0.13972 1.17442 0.81392 0.77304 0.36492 0.91181 0.74202 0.89261 -0.04100 -0.02352 0.18600 1.17448 0.81409 0.79058 0.20605 0.88762 0.84091 0.78067 0.09238 0.05197 0.14313 1.17437 0.81418 0.75714 0.52957 0.87319 0.94925 0.79891 0.03917 0.19038 0.19988 1.17449 0.81422 0.79033 0.20678 0.85071 0.81118 0.83763 0.08789 0.04595 0.10698 1.17437 0.81425 0.75722 0.48278 0.92438 0.87773 0.82532 0.15079 0.00393 0.23534 1.17450 0.81414 0.77822 0.45797 0.73027 0.97487 0.82472 0.06823 0.12359 0.19591 0.50585 0.22919 0.50799 0.24136 0.48673 0.16897 0.50647 0.20710 0.50868 0.22808 0.50867 0.22346 0.46135 0.14447 0.46374 0.16298</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O N N C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.257746 -0.316658 -0.329539 -0.377903 -0.372380 -0.306035 -0.467791 0.205774 0.218121 -0.326057 0.273842 -0.246126 -0.142422 0.264961 0.250655 0.344296 0.286429 0.263244 0.267869 0.394184 0.373284</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">-2.31181611e+00 5.56856179e-01 4.39103546e-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">-5.8760 1.4154 1.1161</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1463</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.3727 -77.5789 -73.5438</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.0055 6.1368 1.2917</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1258 -2.0804 1.9546 -4.0055 6.1368 1.2917</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-152.4540 25.4595 -5.1913 -42.7655 -1.4971 -26.1937 -5.8581 10.6288 -6.1142 -14.3045</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3109.2640 -437.8581 -346.8343 -75.6667 -52.0287 -4.3108 -48.6887 -64.9863 -65.1923 -640.3394 -594.7928 -127.5801 -50.7756 -11.6707 30.7430</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">-681.0793317</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.636E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.146E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.0935115,-1.5467324,1.4532209,-2.978008,4.5625368,0.9603319</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H8N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.3118161 0.5568562 0.4391035</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.19709978"
                        y3="1.01516398"
                        z3="0.23539961">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000164013 0.000192742 0.000172239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000035926 0.000108767 0.000024475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000063629 -0.000014432 -0.000020409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000152245 0.000202800 0.000071800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000124998 -0.000065565 0.000200559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000062273 -0.000205013 -0.000087688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000137154 0.000086569 -0.000235484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000091612 0.000007009 -0.000233516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000124748 -0.000150562 -0.000122742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000029728 -0.000061288 0.000319668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000135455 0.000057053 0.000123232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000062014 0.000051008 -0.000286257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000124912 -0.000172620 0.000058295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013044 -0.000021881 0.000053857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000045801 -0.000023920 0.000072790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000041814 0.000040682 -0.000072939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000031947 -0.000031820 -0.000003260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001783 0.000012278 -0.000033040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000035685 0.000015829 0.000037992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000074115 0.000057956 0.000051885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000013273 -0.000085591 -0.000091457</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.28260925"
                        y3="-1.67669694"
                        z3="0.27491186"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.77252918"
                        y3="1.21484534"
                        z3="0.30553983"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.82139381"
                        y3="-0.8988583"
                        z3="-1.36061945"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.40161234"
                        y3="0.54059384"
                        z3="0.99717832"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.84079948"
                        y3="-0.79201627"
                        z3="-0.31570288"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.76209369"
                        y3="0.39396894"
                        z3="1.54102367"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.65185045"
                        y3="-0.27627227"
                        z3="0.01138933"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.26462045"
                        y3="-0.52751122"
                        z3="0.43134088"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.60423096"
                        y3="-1.07944507"
                        z3="-0.59984487"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.86282468"
                        y3="0.3247786"
                        z3="0.46642291"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.79341156"
                        y3="-0.2778623"
                        z3="-0.76675473"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.51145071"
                        y3="0.97996281"
                        z3="-0.25550193"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.79900031"
                        y3="-0.51895216"
                        z3="2.16317856"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.98913605"
                        y3="1.26876196"
                        z3="2.16883154"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.06462834"
                        y3="1.44968638"
                        z3="1.03599865"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.45365612"
                        y3="-2.1175053"
                        z3="-0.8865257"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.73508703"
                        y3="-0.59228514"
                        z3="-1.21137671"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.0756116"
                        y3="1.90379979"
                        z3="-0.16197761"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.09293498"
                        y3="-1.50473964"
                        z3="-0.32521277"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.36721323"
                        y3="-0.06241702"
                        z3="-1.20229853"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.08589999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8N2O4/c10-6(9-12)4-8-7(11)5-2-1-3-13-5/h1-3,8-9,12H,4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,13,7,8,11,9,5,6,3,2,4,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1,11.1/rA:21OO1O1ONNCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5;s1;s2s5s8;s8;s3s6s7;s10;s1s12;s7;s7;s5;s10;s12;s13;s6;s4;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000047700</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-May-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">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H8N2O4)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.1971"
                        y3="1.01516"
                        z3="0.2354"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.28261"
                        y3="-1.6767"
                        z3="0.27491"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.77253"
                        y3="1.21485"
                        z3="0.30554"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.82139"
                        y3="-0.89886"
                        z3="-1.36062"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.40161"
                        y3="0.54059"
                        z3="0.99718"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.8408"
                        y3="-0.79202"
                        z3="-0.3157"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.76209"
                        y3="0.39397"
                        z3="1.54102"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.65185"
                        y3="-0.27627"
                        z3="0.01139"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.26462"
                        y3="-0.52751"
                        z3="0.43134"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.60423"
                        y3="-1.07944"
                        z3="-0.59985"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.86283"
                        y3="0.32478"
                        z3="0.46642"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.79341"
                        y3="-0.27786"
                        z3="-0.76676"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.51145"
                        y3="0.97996"
                        z3="-0.2555"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.7990"
                        y3="-0.51895"
                        z3="2.16318"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.98914"
                        y3="1.26876"
                        z3="2.16883"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.06463"
                        y3="1.44969"
                        z3="1.0360"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.45366"
                        y3="-2.1175"
                        z3="-0.88653"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.73509"
                        y3="-0.59229"
                        z3="-1.21138"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.07561"
                        y3="1.9038"
                        z3="-0.16198"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.09294"
                        y3="-1.50474"
                        z3="-0.32521"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.36721"
                        y3="-0.06242"
                        z3="-1.2023"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
               </bondArray>
               <formula concise="C 7 H 8 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.08589999999992</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/C7H8N2O4/c10-6(9-12)4-8-7(11)5-2-1-3-13-5/h1-3,8-9,12H,4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,13,7,8,11,9,5,6,3,2,4,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1,11.1/rA:21OO1O1ONNCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5;s1;s2s5s8;s8;s3s6s7;s10;s1s12;s7;s7;s5;s10;s12;s13;s6;s4;/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-5152.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=000047700-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=3GB</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">000047700</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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 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="21">0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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">0.000328 0.000120 0.012482 0.004192</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">-2.903733e-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">768.2051096438</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.1971"
                                 y3="1.015164"
                                 z3="0.2354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.282609"
                                 y3="-1.676697"
                                 z3="0.274912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.772529"
                                 y3="1.214845"
                                 z3="0.30554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.821394"
                                 y3="-0.898858"
                                 z3="-1.360619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.401612"
                                 y3="0.540594"
                                 z3="0.997178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.840799"
                                 y3="-0.792016"
                                 z3="-0.315703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.762094"
                                 y3="0.393969"
                                 z3="1.541024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.65185"
                                 y3="-0.276272"
                                 z3="0.011389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.26462"
                                 y3="-0.527511"
                                 z3="0.431341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.604231"
                                 y3="-1.079445"
                                 z3="-0.599845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.862825"
                                 y3="0.324779"
                                 z3="0.466423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.793412"
                                 y3="-0.277862"
                                 z3="-0.766755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.511451"
                                 y3="0.979963"
                                 z3="-0.255502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.7990"
                                 y3="-0.518952"
                                 z3="2.163179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.989136"
                                 y3="1.268762"
                                 z3="2.168832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.064628"
                                 y3="1.449686"
                                 z3="1.035999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.453656"
                                 y3="-2.117505"
                                 z3="-0.886526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.735087"
                                 y3="-0.592285"
                                 z3="-1.211377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.075612"
                                 y3="1.9038"
                                 z3="-0.161978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.092935"
                                 y3="-1.50474"
                                 z3="-0.325213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.367213"
                                 y3="-0.062417"
                                 z3="-1.202299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 8 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.08589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N2O4/c10-6(9-12)4-8-7(11)5-2-1-3-13-5/h1-3,8-9,12H,4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,13,7,8,11,9,5,6,3,2,4,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1,11.1/rA:21OO1O1ONNCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5;s1;s2s5s8;s8;s3s6s7;s10;s1s12;s7;s7;s5;s10;s12;s13;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 3.660141 0.000000 5.973379 4.532273 0.000000 6.514064 3.975298 2.691879 0.000000 2.749332 2.334997 3.506574 4.396150 0.000000 5.380524 2.770527 2.298163 1.436952 3.073945 0.000000 4.214944 2.842459 2.498421 3.785717 1.472474 2.453080 0.000000 1.419607 2.402658 5.633280 5.676832 2.419867 4.533969 3.800529 0.000000 2.480467 1.282403 4.398886 4.477112 1.380176 3.204944 2.487587 1.471016 0.000000 2.291457 3.075021 6.837145 6.473024 3.769629 5.460010 5.081246 1.387704 2.615675 0.000000 5.112029 3.271100 1.282834 2.398796 2.527023 1.363612 1.539858 4.577183 3.241688 5.744343 0.000000 2.285704 4.433481 7.785978 7.663131 4.623803 6.669375 6.053168 2.278552 3.734988 1.443796 6.796278 0.000000 1.403475 4.661982 7.309330 7.649959 4.132108 6.595045 5.601890 2.259972 3.645016 2.276572 6.448398 1.386725 0.000000 4.694535 2.684282 3.217404 4.080632 2.105918 2.702733 1.105379 4.073998 2.694042 5.228470 2.173151 6.318046 6.024753 0.000000 4.618121 3.895497 2.579778 4.529103 2.103149 3.338420 1.100433 4.505382 3.365247 5.854799 2.133690 6.666902 6.018078 1.797806 0.000000 2.318880 3.236371 3.913118 5.134258 1.022416 3.910733 2.169447 2.558912 2.077238 3.939806 3.187446 4.487558 3.710688 2.935844 2.352444 0.000000 3.337387 3.005062 7.161771 6.409845 4.332019 5.487624 5.474765 2.199837 3.009441 1.087395 6.005014 2.278942 3.333381 5.471851 6.367136 4.704084 0.000000 3.334432 5.344369 8.828719 8.563272 5.704981 7.631263 7.124729 3.331872 4.763171 2.269767 7.834812 1.087797 2.209739 7.354407 7.752708 5.570775 2.763467 0.000000 2.115748 5.657289 7.892183 8.464888 4.821567 7.424810 6.265670 3.264566 4.559272 3.355062 7.143536 2.281456 1.086508 6.766620 6.528179 4.210625 4.396203 2.786859 0.000000 5.006856 1.914941 3.258071 2.103979 2.965246 1.033134 2.682796 3.955483 2.661844 4.724369 2.136951 6.029036 6.130885 2.692633 3.731400 3.903410 4.621909 6.945484 7.049522 0.000000 6.805760 4.633793 2.063644 1.011245 4.574638 1.910054 3.810611 6.143931 4.933454 7.070950 2.279855 8.175079 8.003520 4.258002 4.334952 5.190149 7.130733 9.117714 8.730955 2.832299 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H8N2O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.454014"
                                 y3="-1.025201"
                                 z3="-0.358471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.067505"
                                 y3="1.228078"
                                 z3="1.041997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.509752"
                                 y3="-1.179176"
                                 z3="-0.660224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.525393"
                                 y3="1.501966"
                                 z3="-0.899907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.18023"
                                 y3="-1.022104"
                                 z3="0.428661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.585762"
                                 y3="0.832578"
                                 z3="-0.043259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.5635"
                                 y3="-1.185047"
                                 z3="0.906357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.897817"
                                 y3="0.183141"
                                 z3="0.137354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.491122"
                                 y3="0.175765"
                                 z3="0.567517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.861052"
                                 y3="1.181581"
                                 z3="0.105437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.621375"
                                 y3="-0.529906"
                                 z3="-0.000757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.068466"
                                 y3="0.591557"
                                 z3="-0.422361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.786208"
                                 y3="-0.738601"
                                 z3="-0.69442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.639649"
                                 y3="-0.760746"
                                 z3="1.924214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.801596"
                                 y3="-2.258771"
                                 z3="0.943501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.298388"
                                 y3="-1.808403"
                                 z3="-0.016303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.705673"
                                 y3="2.208677"
                                 z3="0.42693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.022068"
                                 y3="1.089813"
                                 z3="-0.582628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.360704"
                                 y3="-1.568007"
                                 z3="-1.097581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.849467"
                                 y3="1.427974"
                                 z3="0.369946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.063821"
                                 y3="0.71987"
                                 z3="-1.247812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 8 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.08589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N2O4/c10-6(9-12)4-8-7(11)5-2-1-3-13-5/h1-3,8-9,12H,4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,13,7,8,11,9,5,6,3,2,4,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1,11.1/rA:21OO1O1ONNCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5;s1;s2s5s8;s8;s3s6s7;s10;s1s12;s7;s7;s5;s10;s12;s13;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9125053 0.3707363 0.3406652</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= 4465 NPrTT= 23302 LenC2= 4059 LenP2D= 14040.</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= 146 RedAO= T EigKep= 1.79D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21.</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">-680.818100077001</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.857374629385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039274552385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.984691171622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127316542236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-680.240188192321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.744502979301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.004582145366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.764393953045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.076009934831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071427789465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.078954206913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002944272082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079256893577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000302686664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079320126623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063233046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079330722824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010596201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079339204624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008481800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079339047185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000157439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079339308116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000260931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079339320711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079339336343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079339336998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079339337068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079339337078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-681.079339337076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-681.079339337</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.781309939376e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.131467005005e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.004051562087e+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=59255266.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84532 IEndB=       84532 NGot=   402653184 MDV=   344986107</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986107 LenY=   344964350</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=  10731 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 402652824 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=59177125.</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= 10731 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 7.13D-15 1.52D-09 XBig12= 2.85D+02 8.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 7.13D-15 1.52D-09 XBig12= 1.24D+02 1.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 7.13D-15 1.52D-09 XBig12= 6.05D-01 1.23D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 7.13D-15 1.52D-09 XBig12= 5.72D-04 2.51D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 7.13D-15 1.52D-09 XBig12= 1.17D-07 3.89D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 7.13D-15 1.52D-09 XBig12= 1.23D-11 3.68D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.13D-15 1.52D-09 XBig12= 9.59D-16 2.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 315 with 66 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 106.57 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">153.251 5.293 104.583 -6.164 5.724 61.872</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">245.199 17.286 253.509 -14.918 32.771 105.153</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">PT663.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-14T01:46:31.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-18.86272 -18.80401 -18.76137 -18.74374 -14.06843 -14.05639 -10.03492 -10.00581 -9.98871 -9.98781 -9.96570 -9.94051 -9.93928 -1.04966 -1.00755 -0.97170 -0.93138 -0.87169 -0.79053 -0.76163 -0.72989 -0.67842 -0.59900 -0.57058 -0.56637 -0.54885 -0.51862 -0.49192 -0.47606 -0.45451 -0.45163 -0.42893 -0.40000 -0.39305 -0.38611 -0.38148 -0.37463 -0.36820 -0.35622 -0.35187 -0.33151 -0.29003 -0.28058 -0.25450 -0.24028 -0.23830 -0.21636 -0.19095</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="98">-0.09903 -0.03484 -0.02637 0.01402 0.03141 0.03721 0.06389 0.08237 0.09232 0.09702 0.11140 0.11433 0.12426 0.13141 0.13782 0.15330 0.16657 0.19223 0.21124 0.22443 0.22918 0.24591 0.24851 0.26040 0.26915 0.28120 0.29688 0.30105 0.31330 0.32660 0.32846 0.34590 0.35342 0.36409 0.37214 0.38792 0.39585 0.39901 0.40380 0.43474 0.45496 0.47448 0.48284 0.48427 0.51563 0.54209 0.55529 0.56652 0.58977 0.59923 0.62235 0.63438 0.64656 0.68318 0.71241 0.72605 0.75422 0.78131 0.79118 0.79668 0.80457 0.83222 0.84359 0.86546 0.89198 0.90075 0.92377 0.94094 0.97059 0.97804 1.00884 1.04602 1.09096 1.09907 1.12792 1.15871 1.17195 1.22707 1.28969 1.34701 1.45092 1.60400 1.63173 1.65853 1.72374 22.26094 22.40127 22.40914 22.52444 22.57055 22.60919 22.68970 31.41419 31.46688 41.45441 41.46568 41.53375 41.54565</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O N N C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.257690 -0.316635 -0.329573 -0.377894 -0.372345 -0.305977 -0.467828 0.205544 0.218067 -0.325965 0.273854 -0.246061 -0.142415 0.264983 0.250657 0.344286 0.286433 0.263224 0.267863 0.394187 0.373284</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O O O N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.257690 -0.316635 -0.329573 -0.004610 -0.028060 0.088211 0.047813 0.205544 0.218067 -0.039531 0.273854 0.017163 0.125448</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">2.30091837e+00 -7.26303447e-01 1.60145862e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.53251275e+02 5.29303270e+00 1.04583027e+02 -6.16409725e+00 5.72430923e+00 6.18724093e+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">-0.0006 -0.0004 0.0002 2.4641 8.1611 10.6227 41.2877 58.4031 70.8714</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="57">41.2399 58.3968 70.8398 118.4971 142.4709 156.2453 207.8467 238.5491 266.7463 303.2001 357.2350 427.1206 468.4509 494.9037 577.3305 587.4024 594.6157 601.7989 698.3790 721.3284 742.1347 746.0950 784.6920 844.4335 869.4772 874.1979 904.3249 907.1478 953.7154 992.9062 1013.3246 1039.1086 1050.1326 1128.5599 1154.0476 1206.5105 1229.5676 1264.1481 1294.8230 1330.7051 1359.5795 1361.0252 1434.9271 1462.3924 1490.6654 1501.5823 1562.2260 1586.9894 1598.9383 3018.9865 3117.9104 3229.4452 3247.6629 3269.6157 3273.6564 3378.6572 3547.2697</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">6.9278 6.9239 6.0432 6.0975 5.6949 5.5007 7.6998 5.3643 4.9400 6.7585 4.0776 3.3316 2.3638 1.8999 2.2091 3.0431 2.0630 2.8551 4.6698 2.7880 1.5077 1.3491 3.5257 1.3327 6.5803 4.5140 1.3932 3.9645 3.1472 2.8189 1.9167 3.1921 3.6671 1.6589 3.8568 1.4995 1.5675 1.3935 2.4406 1.2747 1.6539 2.5602 1.1381 3.3766 2.0379 2.1227 6.8985 5.5463 5.5926 1.0639 1.0998 1.0916 1.0996 1.1093 1.0639 1.0890 1.0786</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0069 0.0139 0.0179 0.0504 0.0681 0.0791 0.1960 0.1799 0.2071 0.3661 0.3066 0.3581 0.3056 0.2742 0.4338 0.6186 0.4298 0.6092 1.3419 0.8547 0.4892 0.4425 1.2791 0.5599 2.9310 2.0325 0.6713 1.9222 1.6866 1.6374 1.1596 2.0307 2.3827 1.2449 3.0264 1.2860 1.3962 1.3120 2.4108 1.3299 1.8012 2.7942 1.3806 4.2546 2.6681 2.8199 9.9195 8.2301 8.4242 5.7129 6.2993 6.7079 6.8330 6.9869 6.7174 7.3242 7.9964</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">2.1988 0.2983 2.3128 4.9337 8.3382 4.2511 1.6611 25.0296 8.0892 3.3010 19.4386 3.2541 35.5718 100.9207 53.3568 17.2758 20.7629 71.8805 22.3146 59.1438 112.5627 138.8025 13.8761 17.6056 15.0476 16.5129 0.6037 62.3796 8.2279 29.6083 39.1472 39.0416 20.7298 0.4235 45.6798 5.3921 11.6978 40.6013 97.9502 1.7035 176.9332 2.1958 19.9056 39.8318 64.6260 131.6300 53.5604 305.7323 126.3601 17.1392 3.0998 1.7478 1.7498 0.0191 10.8437 306.2991 40.9660</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">-0.11 0.02 -0.06 0.00 -0.03 0.21 0.21 -0.02 -0.17 0.21 -0.01 -0.19 -0.02 -0.03 0.21 0.03 0.01 0.02 -0.05 0.03 0.15 -0.05 -0.01 0.07 -0.02 -0.02 0.18 -0.06 -0.01 0.00 0.06 0.00 0.00 -0.12 0.02 -0.18 -0.15 0.04 -0.21 -0.10 0.13 0.11 -0.08 0.04 0.22 -0.05 -0.02 0.17 -0.03 -0.02 0.06 -0.14 0.04 -0.27 -0.20 0.06 -0.32 -0.02 0.02 0.10 0.29 -0.02 -0.29 -0.06 0.08 -0.23 0.02 -0.01 0.07 -0.21 -0.02 0.29 0.07 -0.07 -0.18 -0.01 0.02 -0.01 0.14 -0.03 -0.23 0.00 0.01 0.01 0.01 0.01 0.03 0.01 0.00 0.03 0.07 -0.04 0.25 -0.04 -0.01 0.04 0.04 -0.01 0.14 -0.04 0.07 -0.16 0.02 0.01 0.01 0.02 0.01 0.02 -0.02 0.03 -0.05 0.13 -0.10 0.48 0.07 -0.03 0.26 -0.09 0.13 -0.34 0.13 -0.01 -0.25 -0.07 -0.06 0.03 0.10 -0.04 0.18 -0.01 -0.12 0.10 -0.19 0.09 0.12 0.17 0.09 -0.03 -0.01 -0.08 -0.02 0.19 -0.01 -0.12 -0.03 -0.11 -0.08 -0.02 -0.04 0.03 -0.01 -0.10 0.05 -0.15 0.08 -0.17 -0.02 0.00 -0.02 -0.10 0.15 -0.15 0.05 0.08 0.07 -0.05 -0.23 -0.03 -0.05 -0.11 -0.21 0.00 -0.06 -0.05 -0.26 0.11 -0.32 -0.18 0.25 -0.29 0.13 0.08 0.17 0.21 -0.07 -0.08 0.01 0.15 0.08 -0.08 0.02 0.15 0.04 0.06 0.26 -0.04 -0.04 -0.01 -0.18 -0.06 0.04 0.07 0.14 -0.07 0.01 -0.04 -0.16 0.07 -0.02 -0.16 0.06 0.09 0.14 0.05 0.13 0.14 0.14 0.01 -0.05 0.02 -0.03 -0.11 0.03 -0.12 -0.16 -0.10 -0.11 -0.04 -0.02 -0.13 -0.12 0.15 -0.04 -0.27 0.12 0.22 -0.17 0.26 0.05 -0.11 0.04 -0.20 -0.32 -0.21 -0.19 -0.04 -0.09 0.03 -0.07 -0.19 -0.09 0.10 -0.18 0.07 -0.01 -0.11 0.13 -0.09 -0.01 -0.04 0.00 0.28 0.04 0.07 0.03 0.07 -0.03 0.14 -0.11 0.10 0.05 -0.17 -0.06 -0.09 0.14 -0.07 -0.08 0.13 -0.06 0.01 0.04 -0.04 0.02 -0.11 0.02 -0.01 -0.10 0.06 -0.13 -0.08 0.07 -0.03 -0.38 0.03 0.17 -0.20 -0.26 0.15 0.13 -0.01 0.11 0.06 -0.07 0.05 -0.21 0.11 -0.19 -0.15 0.13 0.21 -0.21 0.15 0.17 0.14 0.03 0.00 0.01 -0.03 0.07 -0.09 0.27 0.02 -0.04 0.04 0.10 -0.05 -0.16 -0.08 0.08 -0.26 -0.12 0.00 0.13 0.02 0.07 0.04 -0.04 0.05 -0.16 -0.01 0.02 -0.06 -0.02 0.03 -0.12 -0.07 0.00 0.12 0.04 -0.02 0.07 0.05 -0.04 0.12 0.23 0.17 0.00 0.05 0.07 0.18 -0.20 0.15 -0.50 -0.03 0.05 -0.18 0.07 -0.05 0.15 0.08 -0.08 0.25 -0.13 0.02 0.11 0.13 -0.06 -0.18 -0.10 0.04 -0.16 -0.03 -0.10 0.16 0.11 0.05 0.00 -0.16 -0.02 0.13 0.06 -0.09 0.16 0.22 0.04 -0.25 0.03 0.04 0.07 -0.14 0.08 -0.30 -0.03 -0.03 -0.01 -0.10 0.04 -0.17 0.16 0.06 -0.07 0.00 -0.05 0.16 0.00 -0.05 0.17 -0.02 0.12 0.03 -0.07 0.06 0.12 0.01 -0.07 0.08 -0.11 0.05 -0.20 0.06 -0.11 0.38 0.06 -0.09 0.34 0.04 0.14 -0.08 -0.09 -0.09 0.18 -0.05 0.02 0.04 -0.15 -0.09 -0.05 0.07 0.26 0.06 -0.06 -0.23 -0.13 0.08 -0.08 -0.06 0.00 0.15 0.11 0.09 -0.10 -0.06 -0.01 0.04 0.05 -0.02 -0.03 -0.02 0.01 0.01 0.03 0.13 0.15 0.12 -0.02 -0.02 -0.02 -0.06 -0.02 -0.01 0.13 -0.37 0.05 0.02 -0.09 -0.36 0.15 -0.06 -0.01 0.06 0.02 0.02 -0.01 -0.05 -0.06 -0.10 -0.03 -0.02 -0.01 0.26 -0.05 0.16 -0.49 0.05 0.05 0.00 -0.10 0.19 0.14 0.06 -0.15 0.13 -0.09 -0.01 -0.12 -0.07 -0.01 0.04 0.22 -0.08 -0.02 0.09 -0.10 -0.16 -0.05 0.00 -0.01 -0.12 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               <property>
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.08589999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8N2O4/c10-6(9-12)4-8-7(11)5-2-1-3-13-5/h1-3,8-9,12H,4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,13,7,8,11,9,5,6,3,2,4,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,10.1,11.1/rA:21OO1O1ONNCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5;s1;s2s5s8;s8;s3s6s7;s10;s1s12;s7;s7;s5;s10;s12;s13;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
